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Sample records for modeling mixing-controlled reactive

  1. Entropy-based critical reaction time for mixing-controlled reactive transport

    DEFF Research Database (Denmark)

    Chiogna, Gabriele; Rolle, Massimo

    2017-01-01

    Entropy-based metrics, such as the dilution index, have been proposed to quantify dilution and reactive mixing in solute transport problems. In this work, we derive the transient advection dispersion equation for the entropy density of a reactive plume. We restrict our analysis to the case where...... the concentration distribution of the transported species is Gaussian and we observe that, even in case of an instantaneous complete bimolecular reaction, dilution caused by dispersive processes dominates the entropy balance at early times and results in the net increase of the entropy density of a reactive species....... Our results show that, differently from the critical dilution index, the critical reaction time depends on solute transport processes such as advection and hydrodynamic dispersion....

  2. A mobile-mobile transport model for simulating reactive transport in connected heterogeneous fields

    Science.gov (United States)

    Lu, Chunhui; Wang, Zhiyuan; Zhao, Yue; Rathore, Saubhagya Singh; Huo, Jinge; Tang, Yuening; Liu, Ming; Gong, Rulan; Cirpka, Olaf A.; Luo, Jian

    2018-05-01

    Mobile-immobile transport models can be effective in reproducing heavily tailed breakthrough curves of concentration. However, such models may not adequately describe transport along multiple flow paths with intermediate velocity contrasts in connected fields. We propose using the mobile-mobile model for simulating subsurface flow and associated mixing-controlled reactive transport in connected fields. This model includes two local concentrations, one in the fast- and the other in the slow-flow domain, which predict both the concentration mean and variance. The normalized total concentration variance within the flux is found to be a non-monotonic function of the discharge ratio with a maximum concentration variance at intermediate values of the discharge ratio. We test the mobile-mobile model for mixing-controlled reactive transport with an instantaneous, irreversible bimolecular reaction in structured and connected random heterogeneous domains, and compare the performance of the mobile-mobile to the mobile-immobile model. The results indicate that the mobile-mobile model generally predicts the concentration breakthrough curves (BTCs) of the reactive compound better. Particularly, for cases of an elliptical inclusion with intermediate hydraulic-conductivity contrasts, where the travel-time distribution shows bimodal behavior, the prediction of both the BTCs and maximum product concentration is significantly improved. Our results exemplify that the conceptual model of two mobile domains with diffusive mass transfer in between is in general good for predicting mixing-controlled reactive transport, and particularly so in cases where the transfer in the low-conductivity zones is by slow advection rather than diffusion.

  3. Hybrid multiscale simulation of a mixing-controlled reaction

    Science.gov (United States)

    Scheibe, Timothy D.; Schuchardt, Karen; Agarwal, Khushbu; Chase, Jared; Yang, Xiaofan; Palmer, Bruce J.; Tartakovsky, Alexandre M.; Elsethagen, Todd; Redden, George

    2015-09-01

    Continuum-scale models, which employ a porous medium conceptualization to represent properties and processes averaged over a large number of solid grains and pore spaces, are widely used to study subsurface flow and reactive transport. Recently, pore-scale models, which explicitly resolve individual soil grains and pores, have been developed to more accurately model and study pore-scale phenomena, such as mineral precipitation and dissolution reactions, microbially-mediated surface reactions, and other complex processes. However, these highly-resolved models are prohibitively expensive for modeling domains of sizes relevant to practical problems. To broaden the utility of pore-scale models for larger domains, we developed a hybrid multiscale model that initially simulates the full domain at the continuum scale and applies a pore-scale model only to areas of high reactivity. Since the location and number of pore-scale model regions in the model varies as the reactions proceed, an adaptive script defines the number and location of pore regions within each continuum iteration and initializes pore-scale simulations from macroscale information. Another script communicates information from the pore-scale simulation results back to the continuum scale. These components provide loose coupling between the pore- and continuum-scale codes into a single hybrid multiscale model implemented within the SWIFT workflow environment. In this paper, we consider an irreversible homogeneous bimolecular reaction (two solutes reacting to form a third solute) in a 2D test problem. This paper is focused on the approach used for multiscale coupling between pore- and continuum-scale models, application to a realistic test problem, and implications of the results for predictive simulation of mixing-controlled reactions in porous media. Our results and analysis demonstrate that the hybrid multiscale method provides a feasible approach for increasing the accuracy of subsurface reactive transport

  4. Modeling and simulation of reactive flows

    CERN Document Server

    Bortoli, De AL; Pereira, Felipe

    2015-01-01

    Modelling and Simulation of Reactive Flows presents information on modeling and how to numerically solve reactive flows. The book offers a distinctive approach that combines diffusion flames and geochemical flow problems, providing users with a comprehensive resource that bridges the gap for scientists, engineers, and the industry. Specifically, the book looks at the basic concepts related to reaction rates, chemical kinetics, and the development of reduced kinetic mechanisms. It considers the most common methods used in practical situations, along with equations for reactive flows, and va

  5. Modelling of power-reactivity coefficient measurement

    International Nuclear Information System (INIS)

    Strmensky, C.; Petenyi, V.; Jagrik, J.; Minarcin, M.; Hascik, R.; Toth, L.

    2005-01-01

    Report describes results of modeling of power-reactivity coefficient analysis on power-level. In paper we calculate values of discrepancies arisen during transient process. These discrepancies can be arisen as result of experiment evaluation and can be caused by disregard of 3D effects on neutron distribution. The results are critically discussed (Authors)

  6. Reactivity feedback models for SSC-K

    Energy Technology Data Exchange (ETDEWEB)

    Han, Do Hee; Kwon, Young Min; Kim, Kyung Du; Chang, Won Pyo [Korea Atomic Energy Research Institute, Taejon (Korea)

    1998-06-01

    Safety of KALIMER is assured by the inherent safety of the core and passive safety of the safety-related systems. For the safety analysis of a new reactor design such as KALIMER, analysis models, which are consistent with the design, have to be developed for a plant-wide transient and safety analysis code. Efforts for the development of reactivity feedback models for SSC-K, which is now being developed for the safety analysis of KALIMER, is described in this report. Models for Doppler, sodium density/void, fuel axial expansion, core radial expansion, and CRDL expansion have been developed. Test runs have been performed for the unprotected accident for the verification of the models. Use of KALIMER reactivity coefficients and future development of models for GEM and PSDRS would make it possible to analyze the response of KALIMER under TOP as well as LOF and LOHS accident conditions using SSC-K. (author). 5 refs., 64 figs., 2 tabs.

  7. Reactive transport models and simulation with ALLIANCES

    International Nuclear Information System (INIS)

    Leterrier, N.; Deville, E.; Bary, B.; Trotignon, L.; Hedde, T.; Cochepin, B.; Stora, E.

    2009-01-01

    Many chemical processes influence the evolution of nuclear waste storage. As a result, simulations based only upon transport and hydraulic processes fail to describe adequately some industrial scenarios. We need to take into account complex chemical models (mass action laws, kinetics...) which are highly non-linear. In order to simulate the coupling of these chemical reactions with transport, we use a classical Sequential Iterative Approach (SIA), with a fixed point algorithm, within the mainframe of the ALLIANCES platform. This approach allows us to use the various transport and chemical modules available in ALLIANCES, via an operator-splitting method based upon the structure of the chemical system. We present five different applications of reactive transport simulations in the context of nuclear waste storage: 1. A 2D simulation of the lixiviation by rain water of an underground polluted zone high in uranium oxide; 2. The degradation of the steel envelope of a package in contact with clay. Corrosion of the steel creates corrosion products and the altered package becomes a porous medium. We follow the degradation front through kinetic reactions and the coupling with transport; 3. The degradation of a cement-based material by the injection of an aqueous solution of zinc and sulphate ions. In addition to the reactive transport coupling, we take into account in this case the hydraulic retroaction of the porosity variation on the Darcy velocity; 4. The decalcification of a concrete beam in an underground storage structure. In this case, in addition to the reactive transport simulation, we take into account the interaction between chemical degradation and the mechanical forces (cracks...), and the retroactive influence on the structure changes on transport; 5. The degradation of the steel envelope of a package in contact with a clay material under a temperature gradient. In this case the reactive transport simulation is entirely directed by the temperature changes and

  8. Quantitative Models and Analysis for Reactive Systems

    DEFF Research Database (Denmark)

    Thrane, Claus

    The majority of modern software and hardware systems are reactive systems, where input provided by the user (possibly another system) and the output of the system is exchanged continuously throughout the (possibly) indefinite execution of the system. Natural examples include control systems, mobi......, energy consumption, latency, mean-time to failure, and cost. For systems integrated in mass-market products, the ability to quantify trade-offs between performance and robustness, under given technical and economic constraints, is of strategic importance....... by the environment in which they are embedded. This thesis studies the semantics and properties of a model-based framework for re- active systems, in which models and specifications are assumed to contain quantifiable information, such as references to time or energy. Our goal is to develop a theory of approximation......, in terms of a new mathematical basis for systems modeling which can incompas behavioural properties as well as environmental constraints. They continue by pointing out that, continuous performance and robustness measures are paramount when dealing with physical resource levels such as clock frequency...

  9. Impact of reactive settler models on simulated WWTP performance

    DEFF Research Database (Denmark)

    Gernaey, Krist; Jeppsson, Ulf; Batstone, Damien J.

    2006-01-01

    Including a reactive settler model in a wastewater treatment plant model allows representation of the biological reactions taking place in the sludge blanket in the settler, something that is neglected in many simulation studies. The idea of including a reactive settler model is investigated for ...

  10. Reactive burn models and ignition & growth concept

    Science.gov (United States)

    Menikoff, R.; Shaw, M. S.

    Plastic-bonded explosives are heterogeneous materials. Experimentally, shock initiation is sensitive to small amounts of porosity, due to the formation of hot spots (small localized regions of high temperature). This leads to the Ignition & Growth concept, introduced by LeeTarver in 1980, as the basis for reactive burn models. A homo- genized burn rate needs to account for three meso-scale physical effects: (i) the density of active hot spots or burn centers; (ii) the growth of the burn fronts triggered by the burn centers; (iii) a geometric factor that accounts for the overlap of deflagration wavelets from adjacent burn centers. These effects can be combined and the burn model defined by specifying the reaction progress variable λ = g(s) as a function of a dimensionless reaction length s(t) = rbc/ℓbc, rather than by specifying an explicit burn rate. The length scale ℓbc(Ps) = [Nbc(Ps)]-1/3 is the average distance between burn centers, where Nbc is the number density of burn centers activated by the lead shock. The reaction length rbc(t) = ∫t0 D(P(t'))dt' is the distance the burn front propagates from a single burn center, where D(P) is the deflagration speed as a function of the local pressure and t is the time since the shock arrival. A key implementation issue is how to determine the lead shock strength in conjunction with a shock capturing scheme. We have developed a robust algorithm for this purpose based on the Hugoniot jump condition for the energy. The algorithm utilizes the time dependence of density, pressure and energy within each cell. The method is independent of the numerical dissipation used for shock capturing. It is local and can be used in one or more space dimensions. The burn model has a small number of parameters which can be calibrated to fit velocity gauge data from shock initiation experiments.

  11. Impact of reactive settler models on simulated WWTP performance.

    Science.gov (United States)

    Gernaey, K V; Jeppsson, U; Batstone, D J; Ingildsen, P

    2006-01-01

    Including a reactive settler model in a wastewater treatment plant model allows representation of the biological reactions taking place in the sludge blanket in the settler, something that is neglected in many simulation studies. The idea of including a reactive settler model is investigated for an ASM1 case study. Simulations with a whole plant model including the non-reactive Takács settler model are used as a reference, and are compared to simulation results considering two reactive settler models. The first is a return sludge model block removing oxygen and a user-defined fraction of nitrate, combined with a non-reactive Takács settler. The second is a fully reactive ASM1 Takács settler model. Simulations with the ASM1 reactive settler model predicted a 15.3% and 7.4% improvement of the simulated N removal performance, for constant (steady-state) and dynamic influent conditions respectively. The oxygen/nitrate return sludge model block predicts a 10% improvement of N removal performance under dynamic conditions, and might be the better modelling option for ASM1 plants: it is computationally more efficient and it will not overrate the importance of decay processes in the settler.

  12. Reactive burn models and ignition & growth concept

    Energy Technology Data Exchange (ETDEWEB)

    Menikoff, Ralph S [Los Alamos National Laboratory; Shaw, Milton S [Los Alamos National Laboratory

    2010-01-01

    Plastic-bonded explosives are heterogeneous materials. Experimentally, shock initiation is sensitive to small amounts of porosity, due to the formation of hot spots (small localized regions of high temperature). This leads to the Ignition and Growth concept, introduced by Lee and Tarver in 1980, as the basis for reactive burn models. A homogeneized burn rate needs to account for three mesoscale physical effects (i) the density of burnt hot spots, which depends on the lead shock strength; (ii) the growth of the burn fronts triggered by hot spots, which depends on the local deflagration speed; (iii) a geometric factor that accounts for the overlap of deflagration wavelets from adjacent hot spots. These effects can be combined and the burn model defined by specifying the reaction progress variable {lambda}(t) as a function of a dimensionless reaction length {tau}{sub hs}(t)/{ell}{sub hs}, rather than by xpecifying an explicit burn rate. The length scale {ell}{sub hs} is the average distance between hot spots, which is proportional to [N{sub hs}(P{sub s})]{sup -1/3}, where N{sub hs} is the number density of hot spots activated by the lead shock. The reaction length {tau}{sub hs}(t) = {line_integral}{sub 0}{sup t} D(P(t'))dt' is the distance the burn front propagates from a single hot spot, where D is the deflagration speed and t is the time since the shock arrival. A key implementation issue is how to determine the lead shock strength in conjunction with a shock capturing scheme. They have developed a robust algorithm for this purpose based on the Hugoniot jump condition for the energy. The algorithm utilizes the time dependence of density, pressure and energy within each cell. The method is independent of the numerical dissipation used for shock capturing. It is local and can be used in one or more space dimensions. The burn model has a small number of parameters which can be calibrated to fit velocity gauge data from shock initiation experiments.

  13. Reactive burn models and ignition & growth concept

    Directory of Open Access Journals (Sweden)

    Shaw M.S.

    2011-01-01

    Full Text Available Plastic-bonded explosives are heterogeneous materials. Experimentally, shock initiation is sensitive to small amounts of porosity, due to the formation of hot spots (small localized regions of high temperature. This leads to the Ignition & Growth concept, introduced by LeeTarver in 1980, as the basis for reactive burn models. A homo- genized burn rate needs to account for three meso-scale physical effects: (i the density of active hot spots or burn centers; (ii the growth of the burn fronts triggered by the burn centers; (iii a geometric factor that accounts for the overlap of deflagration wavelets from adjacent burn centers. These effects can be combined and the burn model defined by specifying the reaction progress variable λ = g(s as a function of a dimensionless reaction length s(t = rbc/ℓbc, rather than by specifying an explicit burn rate. The length scale ℓbc(Ps = [Nbc(Ps]−1/3 is the average distance between burn centers, where Nbc is the number density of burn centers activated by the lead shock. The reaction length rbc(t = ∫t0 D(P(t′dt′ is the distance the burn front propagates from a single burn center, where D(P is the deflagration speed as a function of the local pressure and t is the time since the shock arrival. A key implementation issue is how to determine the lead shock strength in conjunction with a shock capturing scheme. We have developed a robust algorithm for this purpose based on the Hugoniot jump condition for the energy. The algorithm utilizes the time dependence of density, pressure and energy within each cell. The method is independent of the numerical dissipation used for shock capturing. It is local and can be used in one or more space dimensions. The burn model has a small number of parameters which can be calibrated to fit velocity gauge data from shock initiation experiments.

  14. Modelling atmospheric OH-reactivity in a boreal forest ecosystem

    DEFF Research Database (Denmark)

    Mogensen, D.; Smolander, S.; Sogachev, Andrey

    2011-01-01

    We have modelled the total atmospheric OH-reactivity in a boreal forest and investigated the individual contributions from gas phase inorganic species, isoprene, monoterpenes, and methane along with other important VOCs. Daily and seasonal variation in OH-reactivity for the year 2008 was examined...

  15. Thermal-hydraulic modeling of reactivity accidents in MTR reactors

    Directory of Open Access Journals (Sweden)

    Khater Hany

    2006-01-01

    Full Text Available This paper describes the development of a dynamic model for the thermal-hydraulic analysis of MTR research reactors during a reactivity insertion accident. The model is formulated for coupling reactor kinetics with feedback reactivity and reactor core thermal-hydraulics. To represent the reactor core, two types of channels are considered, average and hot channels. The developed computer program is compiled and executed on a personal computer, using the FORTRAN language. The model is validated by safety-related benchmark calculations for MTR-TYPE reactors of IAEA 10 MW generic reactor for both slow and fast reactivity insertion transients. A good agreement is shown between the present model and the benchmark calculations. Then, the model is used for simulating the uncontrolled withdrawal of a control rod of an ETRR-2 reactor in transient with over power scram trip. The model results for ETRR-2 are analyzed and discussed.

  16. Wedge Experiment Modeling and Simulation for Reactive Flow Model Calibration

    Science.gov (United States)

    Maestas, Joseph T.; Dorgan, Robert J.; Sutherland, Gerrit T.

    2017-06-01

    Wedge experiments are a typical method for generating pop-plot data (run-to-detonation distance versus input shock pressure), which is used to assess an explosive material's initiation behavior. Such data can be utilized to calibrate reactive flow models by running hydrocode simulations and successively tweaking model parameters until a match between experiment is achieved. Typical simulations are performed in 1D and typically use a flyer impact to achieve the prescribed shock loading pressure. In this effort, a wedge experiment performed at the Army Research Lab (ARL) was modeled using CTH (SNL hydrocode) in 1D, 2D, and 3D space in order to determine if there was any justification in using simplified models. A simulation was also performed using the BCAT code (CTH companion tool) that assumes a plate impact shock loading. Results from the simulations were compared to experimental data and show that the shock imparted into an explosive specimen is accurately captured with 2D and 3D simulations, but changes significantly in 1D space and with the BCAT tool. The difference in shock profile is shown to only affect numerical predictions for large run distances. This is attributed to incorrectly capturing the energy fluence for detonation waves versus flat shock loading. Portions of this work were funded through the Joint Insensitive Munitions Technology Program.

  17. Chemical reactor modeling multiphase reactive flows

    CERN Document Server

    Jakobsen, Hugo A

    2014-01-01

    Chemical Reactor Modeling closes the gap between Chemical Reaction Engineering and Fluid Mechanics.  The second edition consists of two volumes: Volume 1: Fundamentals. Volume 2: Chemical Engineering Applications In volume 1 most of the fundamental theory is presented. A few numerical model simulation application examples are given to elucidate the link between theory and applications. In volume 2 the chemical reactor equipment to be modeled are described. Several engineering models are introduced and discussed. A survey of the frequently used numerical methods, algorithms and schemes is provided. A few practical engineering applications of the modeling tools are presented and discussed. The working principles of several experimental techniques employed in order to get data for model validation are outlined. The monograph is based on lectures regularly taught in the fourth and fifth years graduate courses in transport phenomena and chemical reactor modeling, and in a post graduate course in modern reactor m...

  18. Mathematical Models of Tuberculosis Reactivation and Relapse

    Directory of Open Access Journals (Sweden)

    Robert Steven Wallis

    2016-05-01

    Full Text Available The natural history of human infection with Mycobacterium tuberculosis (Mtb is highly variable, as is the response to treatment of active tuberculosis. There is presently no direct means to identify individuals in whom Mtb infection has been eradicated, whether by a bactericidal immune response or sterilizing antimicrobial chemotherapy. Mathematical models can assist in such circumstances by measuring or predicting events that cannot be directly observed. The 3 models discussed in this review illustrate instances in which mathematical models were used to identify individuals with innate resistance to Mtb infection, determine the etiology of tuberculosis in patients treated with tumor necrosis factor antagonists, and predict the risk of relapse in persons undergoing tuberculosis treatment. These examples illustrate the power of various types of mathematic models to increase knowledge and thereby inform interventions in the present global tuberculosis epidemic.

  19. Photochemical Air Quality Model Evaluation and Rog Reactivity Analysis

    Science.gov (United States)

    McNair, Laurie A.

    1995-11-01

    This thesis is concerned with the model performance evaluation and the analysis of control strategies. First, the model was applied to Los Angeles and a suite of statistical and graphical analyses found that the model could predict ozone within a GNE of 31%. It was also found that the variability of the observations was similar to predictions (GNE of 27%) and that these variations may need to be taken into account when evaluating models. The model was also applied to Mexico City and model results indicated that the vertical diffusivity may not be represented well. An alternate algorithm showed the model predictions for ozone were within a GNE of 36% and that the spatial variability of the observations was similar to those found for Los Angeles. Next, the model was applied to an episode in Los Angeles when liquid water was present in order to determine the effect of modeling aqueous phase chemistry. It was found to have no affect on gas phase species, but to be important for acid deposition. The thesis then focused on using the differences in the ozone forming potential (or reactivity) to determine control strategies. First, the reactivity of 10 ROG classes commonly present in automobile exhaust were found. Next, these reactivities were used to calculate reactivity adjustment factors to determine the allowable emissions for an alternatively fueled vehicle. A test was then performed to see if the reactivity adjusted emissions for three AFVs led to similar ozone formation. It was found that M85 led to 10% more ozone formation than a conventionally fueled vehicle during very stagnant meteorologies. Next, the exemption of acetone from ROG regulations was explored to estimate how the exemption of a less reactive ROG could affect the use of more reactive compounds which performed the same function. It was found that acetone was about as reactive as ethane, although this varied due to ROG/NO_{rm x} conditions. Thus, California would have to decide if they wished to

  20. Assessment of parametric uncertainty for groundwater reactive transport modeling,

    Science.gov (United States)

    Shi, Xiaoqing; Ye, Ming; Curtis, Gary P.; Miller, Geoffery L.; Meyer, Philip D.; Kohler, Matthias; Yabusaki, Steve; Wu, Jichun

    2014-01-01

    The validity of using Gaussian assumptions for model residuals in uncertainty quantification of a groundwater reactive transport model was evaluated in this study. Least squares regression methods explicitly assume Gaussian residuals, and the assumption leads to Gaussian likelihood functions, model parameters, and model predictions. While the Bayesian methods do not explicitly require the Gaussian assumption, Gaussian residuals are widely used. This paper shows that the residuals of the reactive transport model are non-Gaussian, heteroscedastic, and correlated in time; characterizing them requires using a generalized likelihood function such as the formal generalized likelihood function developed by Schoups and Vrugt (2010). For the surface complexation model considered in this study for simulating uranium reactive transport in groundwater, parametric uncertainty is quantified using the least squares regression methods and Bayesian methods with both Gaussian and formal generalized likelihood functions. While the least squares methods and Bayesian methods with Gaussian likelihood function produce similar Gaussian parameter distributions, the parameter distributions of Bayesian uncertainty quantification using the formal generalized likelihood function are non-Gaussian. In addition, predictive performance of formal generalized likelihood function is superior to that of least squares regression and Bayesian methods with Gaussian likelihood function. The Bayesian uncertainty quantification is conducted using the differential evolution adaptive metropolis (DREAM(zs)) algorithm; as a Markov chain Monte Carlo (MCMC) method, it is a robust tool for quantifying uncertainty in groundwater reactive transport models. For the surface complexation model, the regression-based local sensitivity analysis and Morris- and DREAM(ZS)-based global sensitivity analysis yield almost identical ranking of parameter importance. The uncertainty analysis may help select appropriate likelihood

  1. Multiple Estimation Architecture in Discrete-Time Adaptive Mixing Control

    Directory of Open Access Journals (Sweden)

    Simone Baldi

    2013-05-01

    Full Text Available Adaptive mixing control (AMC is a recently developed control scheme for uncertain plants, where the control action coming from a bank of precomputed controller is mixed based on the parameter estimates generated by an on-line parameter estimator. Even if the stability of the control scheme, also in the presence of modeling errors and disturbances, has been shown analytically, its transient performance might be sensitive to the initial conditions of the parameter estimator. In particular, for some initial conditions, transient oscillations may not be acceptable in practical applications. In order to account for such a possible phenomenon and to improve the learning capability of the adaptive scheme, in this paper a new mixing architecture is developed, involving the use of parallel parameter estimators, or multi-estimators, each one working on a small subset of the uncertainty set. A supervisory logic, using performance signals based on the past and present estimation error, selects the parameter estimate to determine the mixing of the controllers. The stability and robustness properties of the resulting approach, referred to as multi-estimator adaptive mixing control (Multi-AMC, are analytically established. Besides, extensive simulations demonstrate that the scheme improves the transient performance of the original AMC with a single estimator. The control scheme and the analysis are carried out in a discrete-time framework, for easier implementation of the method in digital control.

  2. Investigating dominant processes in ZVI permeable reactive barriers using reactive transport modeling

    Science.gov (United States)

    Weber, Anne; Ruhl, Aki S.; Amos, Richard T.

    2013-08-01

    The reactive and hydraulic efficacy of zero valent iron permeable reactive barriers (ZVI PRBs) is strongly affected by geochemical composition of the groundwater treated. An enhanced version of the geochemical simulation code MIN3P was applied to simulate dominating processes in chlorinated hydrocarbons (CHCs) treating ZVI PRBs including geochemical dependency of ZVI reactivity, gas phase formation and a basic formulation of degassing. Results of target oriented column experiments with distinct chemical conditions (carbonate, calcium, sulfate, CHCs) were simulated to parameterize the model. The simulations demonstrate the initial enhancement of anaerobic iron corrosion due to carbonate and long term inhibition by precipitates (chukanovite, siderite, iron sulfide). Calcium was shown to enhance long term corrosion due to competition for carbonate between siderite, chukanovite, and aragonite, with less inhibition of iron corrosion by the needle like aragonite crystals. Application of the parameterized model to a field site (Bernau, Germany) demonstrated that temporarily enhanced groundwater carbonate concentrations caused an increase in gas phase formation due to the acceleration of anaerobic iron corrosion.

  3. A Generalized Hybrid Multiscale Modeling Approach for Flow and Reactive Transport in Porous Media

    Science.gov (United States)

    Yang, X.; Meng, X.; Tang, Y. H.; Guo, Z.; Karniadakis, G. E.

    2017-12-01

    Using emerging understanding of biological and environmental processes at fundamental scales to advance predictions of the larger system behavior requires the development of multiscale approaches, and there is strong interest in coupling models at different scales together in a hybrid multiscale simulation framework. A limited number of hybrid multiscale simulation methods have been developed for subsurface applications, mostly using application-specific approaches for model coupling. The proposed generalized hybrid multiscale approach is designed with minimal intrusiveness to the at-scale simulators (pre-selected) and provides a set of lightweight C++ scripts to manage a complex multiscale workflow utilizing a concurrent coupling approach. The workflow includes at-scale simulators (using the lattice-Boltzmann method, LBM, at the pore and Darcy scale, respectively), scripts for boundary treatment (coupling and kriging), and a multiscale universal interface (MUI) for data exchange. The current study aims to apply the generalized hybrid multiscale modeling approach to couple pore- and Darcy-scale models for flow and mixing-controlled reaction with precipitation/dissolution in heterogeneous porous media. The model domain is packed heterogeneously that the mixing front geometry is more complex and not known a priori. To address those challenges, the generalized hybrid multiscale modeling approach is further developed to 1) adaptively define the locations of pore-scale subdomains, 2) provide a suite of physical boundary coupling schemes and 3) consider the dynamic change of the pore structures due to mineral precipitation/dissolution. The results are validated and evaluated by comparing with single-scale simulations in terms of velocities, reactive concentrations and computing cost.

  4. Uncertainty in reactive transport geochemical modelling

    International Nuclear Information System (INIS)

    Oedegaard-Jensen, A.; Ekberg, C.

    2005-01-01

    Full text of publication follows: Geochemical modelling is one way of predicting the transport of i.e. radionuclides in a rock formation. In a rock formation there will be fractures in which water and dissolved species can be transported. The composition of the water and the rock can either increase or decrease the mobility of the transported entities. When doing simulations on the mobility or transport of different species one has to know the exact water composition, the exact flow rates in the fracture and in the surrounding rock, the porosity and which minerals the rock is composed of. The problem with simulations on rocks is that the rock itself it not uniform i.e. larger fractures in some areas and smaller in other areas which can give different water flows. The rock composition can be different in different areas. In additions to this variance in the rock there are also problems with measuring the physical parameters used in a simulation. All measurements will perturb the rock and this perturbation will results in more or less correct values of the interesting parameters. The analytical methods used are also encumbered with uncertainties which in this case are added to the uncertainty from the perturbation of the analysed parameters. When doing simulation the effect of the uncertainties must be taken into account. As the computers are getting faster and faster the complexity of simulated systems are increased which also increase the uncertainty in the results from the simulations. In this paper we will show how the uncertainty in the different parameters will effect the solubility and mobility of different species. Small uncertainties in the input parameters can result in large uncertainties in the end. (authors)

  5. Modeling biogechemical reactive transport in a fracture zone

    Energy Technology Data Exchange (ETDEWEB)

    Molinero, Jorge; Samper, Javier; Yang, Chan Bing, and Zhang, Guoxiang; Guoxiang, Zhang

    2005-01-14

    A coupled model of groundwater flow, reactive solute transport and microbial processes for a fracture zone of the Aspo site at Sweden is presented. This is the model of the so-called Redox Zone Experiment aimed at evaluating the effects of tunnel construction on the geochemical conditions prevailing in a fracture granite. It is found that a model accounting for microbially-mediated geochemical processes is able to reproduce the unexpected measured increasing trends of dissolved sulfate and bicarbonate. The model is also useful for testing hypotheses regarding the role of microbial processes and evaluating the sensitivity of model results to changes in biochemical parameters.

  6. Modeling biogeochemical reactive transport in a fracture zone

    International Nuclear Information System (INIS)

    Molinero, Jorge; Samper, Javier; Yang, Chan Bing; Zhang, Guoxiang; Guoxiang, Zhang

    2005-01-01

    A coupled model of groundwater flow, reactive solute transport and microbial processes for a fracture zone of the Aspo site at Sweden is presented. This is the model of the so-called Redox Zone Experiment aimed at evaluating the effects of tunnel construction on the geochemical conditions prevailing in a fracture granite. It is found that a model accounting for microbially-mediated geochemical processes is able to reproduce the unexpected measured increasing trends of dissolved sulfate and bicarbonate. The model is also useful for testing hypotheses regarding the role of microbial processes and evaluating the sensitivity of model results to changes in biochemical parameters

  7. Structural and reactivity models for copper oxygenases: cooperative effects and novel reactivities.

    Science.gov (United States)

    Serrano-Plana, Joan; Garcia-Bosch, Isaac; Company, Anna; Costas, Miquel

    2015-08-18

    Dioxygen is widely used in nature as oxidant. Nature itself has served as inspiration to use O2 in chemical synthesis. However, the use of dioxygen as an oxidant is not straightforward. Its triplet ground-state electronic structure makes it unreactive toward most organic substrates. In natural systems, metalloenzymes activate O2 by reducing it to more reactive peroxide (O2(2-)) or superoxide (O2(-)) forms. Over the years, the development of model systems containing transition metals has become a convenient tool for unravelling O2-activation mechanistic aspects and reproducing the oxidative activity of enzymes. Several copper-based systems have been developed within this area. Tyrosinase is a copper-based O2-activating enzyme, whose structure and reactivity have been widely studied, and that serves as a paradigm for O2 activation at a dimetal site. It contains a dicopper center in its active site, and it catalyzes the regioselective ortho-hydroxylation of phenols to catechols and further oxidation to quinones. This represents an important step in melanin biosynthesis and it is mediated by a dicopper(II) side-on peroxo intermediate species. In the present accounts, our research in the field of copper models for oxygen activation is collected. We have developed m-xylyl linked dicopper systems that mimick structural and reactivity aspects of tyrosinase. Synergistic cooperation of the two copper(I) centers results in O2 binding and formation of bis(μ-oxo)dicopper(III) cores. These in turn bind and ortho-hydroxylate phenolates via an electrophilic attack of the oxo ligand over the arene. Interestingly the bis(μ-oxo)dicopper(III) cores can also engage in ortho-hydroxylation-defluorination of deprotonated 2-fluorophenols, substrates that are well-known enzyme inhibitors. Analysis of Cu2O2 species with different binding modes show that only the bis(μ-oxo)dicopper(III) cores can mediate the reaction. Finally, the use of unsymmetric systems for oxygen activation is a field

  8. Formal Requirements Modeling for Reactive Systems with Coloured Petri Nets

    DEFF Research Database (Denmark)

    Tjell, Simon

    . This is important because it represents the identi cation of what is being designed (the reactive system), and what is given and being made assumptions about (the environment). The representation of the environment is further partitioned to distinguish human actors from non-human actors. This allows the modeler...... to addressing the problem of validating formal requirements models through interactive graphical animations is presented. Executable Use Cases (EUCs) provide a framework for integrating three tiers of descriptions of specifications and environment assumptions: the lower tier is an informal description...... to distinguish the modeling artifacts describing the environment from those describing the specifications for a reactive system. The formalization allows for clear identi cation of interfaces between interacting domains, where the interaction takes place through an abstraction of possibly parameterized states...

  9. Analytical model of reactive transport processes with spatially variable coefficients.

    Science.gov (United States)

    Simpson, Matthew J; Morrow, Liam C

    2015-05-01

    Analytical solutions of partial differential equation (PDE) models describing reactive transport phenomena in saturated porous media are often used as screening tools to provide insight into contaminant fate and transport processes. While many practical modelling scenarios involve spatially variable coefficients, such as spatially variable flow velocity, v(x), or spatially variable decay rate, k(x), most analytical models deal with constant coefficients. Here we present a framework for constructing exact solutions of PDE models of reactive transport. Our approach is relevant for advection-dominant problems, and is based on a regular perturbation technique. We present a description of the solution technique for a range of one-dimensional scenarios involving constant and variable coefficients, and we show that the solutions compare well with numerical approximations. Our general approach applies to a range of initial conditions and various forms of v(x) and k(x). Instead of simply documenting specific solutions for particular cases, we present a symbolic worksheet, as supplementary material, which enables the solution to be evaluated for different choices of the initial condition, v(x) and k(x). We also discuss how the technique generalizes to apply to models of coupled multispecies reactive transport as well as higher dimensional problems.

  10. A Reactive Transport Model for Marcellus Shale Weathering

    Science.gov (United States)

    Li, L.; Heidari, P.; Jin, L.; Williams, J.; Brantley, S.

    2017-12-01

    Shale formations account for 25% of the land surface globally. One of the most productive shale-gas formations is the Marcellus, a black shale that is rich in organic matter and pyrite. As a first step toward understanding how Marcellus shale interacts with water, we developed a reactive transport model to simulate shale weathering under ambient temperature and pressure conditions, constrained by soil chemistry and water data. The simulation was carried out for 10,000 years, assuming bedrock weathering and soil genesis began right after the last glacial maximum. Results indicate weathering was initiated by pyrite dissolution for the first 1,000 years, leading to low pH and enhanced dissolution of chlorite and precipitation of iron hydroxides. After pyrite depletion, chlorite dissolved slowly, primarily facilitated by the presence of CO2 and organic acids, forming vermiculite as a secondary mineral. A sensitivity analysis indicated that the most important controls on weathering include the presence of reactive gases (CO2 and O2), specific surface area, and flow velocity of infiltrating meteoric water. The soil chemistry and mineralogy data could not be reproduced without including the reactive gases. For example, pyrite remained in the soil even after 10,000 years if O2 was not continuously present in the soil column; likewise, chlorite remained abundant and porosity remained small with the presence of soil CO2. The field observations were only simulated successfully when the specific surface areas of the reactive minerals were 1-3 orders of magnitude smaller than surface area values measured for powdered minerals, reflecting the lack of accessibility of fluids to mineral surfaces and potential surface coating. An increase in the water infiltration rate enhanced weathering by removing dissolution products and maintaining far-from-equilibrium conditions. We conclude that availability of reactive surface area and transport of H2O and gases are the most important

  11. Anomalous reactive transport in porous media: Experiments and modeling

    Science.gov (United States)

    Edery, Yaniv; Dror, Ishai; Scher, Harvey; Berkowitz, Brian

    2015-05-01

    We analyze dynamic behavior of chemically reactive species in a porous medium, subject to anomalous transport. In this context, we present transport experiments in a refraction-index-matched, three-dimensional, water-saturated porous medium. A pH indicator (Congo red) was used as either a conservative or a reactive tracer, depending on the tracer solution pH relative to that of the background solution. The porous medium consisted of an acrylic polymer material formed as spherical beads that have pH-buffering capacity. The magnitude of reaction during transport through the porous medium was related to the color change of the Congo red, via image analysis. Here, we focused on point injection of the tracer into a macroscopically uniform flow field containing water at a pH different from that of the injected tracer. The setup yielded measurements of the temporally evolving spatial (local-in-space) concentration field. Parallel experiments with the same tracer, but without reactions (no changes in pH), enabled identification of the transport itself to be anomalous (non-Fickian); this was quantified by a continuous time random walk (CTRW) formulation. A CTRW particle tracking model was then used to quantify the spatial and temporal migration of both the conservative and reactive tracer plumes. Model parameters related to the anomalous transport were determined from the conservative tracer experiments. An additional term accounting for chemical reaction was established solely from analysis of the reactant concentrations, and significantly, no other fitting parameters were required. The measurements and analysis emphasized the localized nature of reaction, caused by small-scale concentration fluctuations and preferential pathways. In addition, a threshold radius for pH-controlled reactive transport processes was defined under buffering conditions, which delineated the region in which reactions occurred rapidly.

  12. The CREST reactive-burn model for explosives

    Directory of Open Access Journals (Sweden)

    Maheswaran M-A.

    2011-01-01

    Full Text Available CREST is an innovative reactive-burn model that has been developed at AWE for simulating shock initiation and detonation propagation behaviour in explosives. The model has a different basis from other reactive-burn models in that its reaction rate is independent of local flow variables behind the shock wave e.g. pressure and temperature. The foundation for CREST, based on a detailed analysis of data from particle-velocity gauge experiments, is that the reaction rate depends only on the local shock strength and the time since the shock passed. Since a measure of shock strength is the entropy of the non-reacted explosive, which remains constant behind a shock, CREST uses an entropy-dependent reaction rate. This paper will provide an overview of the CREST model and its predictive capability. In particular, it will be shown that the model can predict a wide range of experimental phenomena for both shock initiation (e.g. the effects of porosity and initial temperature on sustained-shock and thin-flyer initiation and detonation propagation (e.g. the diameter effect curve and detonation failure cones using a single set of coefficients.

  13. Influence of the void fraction in the linear reactivity model

    International Nuclear Information System (INIS)

    Castillo, J.A.; Ramirez, J.R.; Alonso, G.

    2003-01-01

    The linear reactivity model allows the multicycle analysis in pressurized water reactors in a simple and quick way. In the case of the Boiling water reactors the void fraction it varies axially from 0% of voids in the inferior part of the fuel assemblies until approximately 70% of voids to the exit of the same ones. Due to this it is very important the determination of the average void fraction during different stages of the reactor operation to predict the burnt one appropriately of the same ones to inclination of the pattern of linear reactivity. In this work a pursuit is made of the profile of power for different steps of burnt of a typical operation cycle of a Boiling water reactor. Starting from these profiles it builds an algorithm that allows to determine the voids profile and this way to obtain the average value of the same one. The results are compared against those reported by the CM-PRESTO code that uses another method to carry out this calculation. Finally, the range in which is the average value of the void fraction during a typical cycle is determined and an estimate of the impact that it would have the use of this value in the prediction of the reactivity produced by the fuel assemblies is made. (Author)

  14. Web-based reactive transport modeling using PFLOTRAN

    Science.gov (United States)

    Zhou, H.; Karra, S.; Lichtner, P. C.; Versteeg, R.; Zhang, Y.

    2017-12-01

    Actionable understanding of system behavior in the subsurface is required for a wide spectrum of societal and engineering needs by both commercial firms and government entities and academia. These needs include, for example, water resource management, precision agriculture, contaminant remediation, unconventional energy production, CO2 sequestration monitoring, and climate studies. Such understanding requires the ability to numerically model various coupled processes that occur across different temporal and spatial scales as well as multiple physical domains (reservoirs - overburden, surface-subsurface, groundwater-surface water, saturated-unsaturated zone). Currently, this ability is typically met through an in-house approach where computational resources, model expertise, and data for model parameterization are brought together to meet modeling needs. However, such an approach has multiple drawbacks which limit the application of high-end reactive transport codes such as the Department of Energy funded[?] PFLOTRAN code. In addition, while many end users have a need for the capabilities provided by high-end reactive transport codes, they do not have the expertise - nor the time required to obtain the expertise - to effectively use these codes. We have developed and are actively enhancing a cloud-based software platform through which diverse users are able to easily configure, execute, visualize, share, and interpret PFLOTRAN models. This platform consists of a web application and available on-demand HPC computational infrastructure. The web application consists of (1) a browser-based graphical user interface which allows users to configure models and visualize results interactively, and (2) a central server with back-end relational databases which hold configuration, data, modeling results, and Python scripts for model configuration, and (3) a HPC environment for on-demand model execution. We will discuss lessons learned in the development of this platform, the

  15. Coupled Modeling of Rhizosphere and Reactive Transport Processes

    Science.gov (United States)

    Roque-Malo, S.; Kumar, P.

    2017-12-01

    The rhizosphere, as a bio-diverse plant root-soil interface, hosts many hydrologic and biochemical processes, including nutrient cycling, hydraulic redistribution, and soil carbon dynamics among others. The biogeochemical function of root networks, including the facilitation of nutrient cycling through absorption and rhizodeposition, interaction with micro-organisms and fungi, contribution to biomass, etc., plays an important role in myriad Critical Zone processes. Despite this knowledge, the role of the rhizosphere on watershed-scale ecohydrologic functions in the Critical Zone has not been fully characterized, and specifically, the extensive capabilities of reactive transport models (RTMs) have not been applied to these hydrobiogeochemical dynamics. This study uniquely links rhizospheric processes with reactive transport modeling to couple soil biogeochemistry, biological processes, hydrologic flow, hydraulic redistribution, and vegetation dynamics. Key factors in the novel modeling approach are: (i) bi-directional effects of root-soil interaction, such as simultaneous root exudation and nutrient absorption; (ii) multi-state biomass fractions in soil (i.e. living, dormant, and dead biological and root materials); (iii) expression of three-dimensional fluxes to represent both vertical and lateral interconnected flows and processes; and (iv) the potential to include the influence of non-stationary external forcing and climatic factors. We anticipate that the resulting model will demonstrate the extensive effects of plant root dynamics on ecohydrologic functions at the watershed scale and will ultimately contribute to a better characterization of efflux from both agricultural and natural systems.

  16. Control Rod Driveline Reactivity Feedback Model for Liquid Metal Reactors

    International Nuclear Information System (INIS)

    Kwon, Young-Min; Jeong, Hae-Yong; Chang, Won-Pyo; Cho, Chung-Ho; Lee, Yong-Bum

    2008-01-01

    The thermal expansion of the control rod drivelines (CRDL) is one important passive mitigator under all unprotected accident conditions in the metal and oxide cores. When the CRDL are washed by hot sodium in the coolant outlet plenum, the CRDL thermally expands and causes the control rods to be inserted further down into the active core region, providing a negative reactivity feedback. Since the control rods are attached to the top of the vessel head and the core attaches to the bottom of the reactor vessel (RV), the expansion of the vessel wall as it heats will either lower the core or raise the control rods supports. This contrary thermal expansion of the reactor vessel wall pulls the control rods out of the core somewhat, providing a positive reactivity feedback. However this is not a safety factor early in a transient because its time constant is relatively large. The total elongated length is calculated by subtracting the vessel expansion from the CRDL expansion to determine the net control rod expansion into the core. The system-wide safety analysis code SSC-K includes the CRDL/RV reactivity feedback model in which control rod and vessel expansions are calculated using single-nod temperatures for the vessel and CRDL masses. The KALIMER design has the upper internal structures (UIS) in which the CRDLs are positioned outside the structure where they are exposed to the mixed sodium temperature exiting the core. A new method to determine the CRDL expansion is suggested. Two dimensional hot pool thermal hydraulic model (HP2D) originally developed for the analysis of the stratification phenomena in the hot pool is utilized for a detailed heat transfer between the CRDL mass and the hot pool coolant. However, the reactor vessel wall temperature is still calculated by a simple lumped model

  17. New NIR Calibration Models Speed Biomass Composition and Reactivity Characterization

    Energy Technology Data Exchange (ETDEWEB)

    2015-09-01

    Obtaining accurate chemical composition and reactivity (measures of carbohydrate release and yield) information for biomass feedstocks in a timely manner is necessary for the commercialization of biofuels. This highlight describes NREL's work to use near-infrared (NIR) spectroscopy and partial least squares multivariate analysis to develop calibration models to predict the feedstock composition and the release and yield of soluble carbohydrates generated by a bench-scale dilute acid pretreatment and enzymatic hydrolysis assay. This highlight is being developed for the September 2015 Alliance S&T Board meeting.

  18. Modelling reactive transport in a phosphogypsum dump, Venezia, Italia

    Science.gov (United States)

    Calcara, Massimo; Borgia, Andrea; Cattaneo, Laura; Bartolo, Sergio; Clemente, Gianni; Glauco Amoroso, Carlo; Lo Re, Fabio; Tozzato, Elena

    2013-04-01

    We develop a reactive-transport porous media flow model for a phosphogypsum dump located on the intertidal deposits of the Venetian Lagoon: 1. we construct a complex conceptual and geologic model from field data using the GMS™ graphical user interface; 2. the geological model is mapped onto a rectangular MODFLOW grid; 3. using the TMT2 FORTRAN90 code we translate this grid into the MESH, INCON and GENER input files for the TOUGH2 series of codes; 4. we run TOUGH-REACT to model flow and reactive transport in the dump and the sediments below it. The model includes 3 different dump materials (phosphogypsum, bituminous and hazardous wastes) with the pores saturated by specific fluids. The sediments below the dump are formed by an intertidal sequence of calcareous sands and silts, in addition to clays and organic deposits, all of which are initially saturated with lagoon salty waters. The recharge rain-water dilutes the dump fluids. In turn, the percolates from the dump react with the underlying sediments and the sea water that saturates them. Simulation results have been compared with chemical sampled analyses. In fact, in spite of the simplicity of our model we are able to show how the pH becomes neutral at a short distance below the dump, a fact observed during aquifer monitoring. The spatial and temporal evolution of dissolution and precipitation reactions occur in our model much alike reality. Mobility of some elements, such as divalent iron, are reduced by specific and concurrent conditions of pH from near-neutrality to moderately high values and positive redox potential; opposite conditions favour mobility of potentially toxic metals such as Cr, As Cd and Pb. Vertical movement are predominant. Trend should be therefore heavily influenced by pH and Eh values. If conditions are favourable to mobility, concentration of these substances in the bottom strata could be high. However, simulation suggest that the sediments tend to reduce the transport potential of

  19. Maximum likelihood Bayesian model averaging and its predictive analysis for groundwater reactive transport models

    Science.gov (United States)

    Curtis, Gary P.; Lu, Dan; Ye, Ming

    2015-01-01

    While Bayesian model averaging (BMA) has been widely used in groundwater modeling, it is infrequently applied to groundwater reactive transport modeling because of multiple sources of uncertainty in the coupled hydrogeochemical processes and because of the long execution time of each model run. To resolve these problems, this study analyzed different levels of uncertainty in a hierarchical way, and used the maximum likelihood version of BMA, i.e., MLBMA, to improve the computational efficiency. This study demonstrates the applicability of MLBMA to groundwater reactive transport modeling in a synthetic case in which twenty-seven reactive transport models were designed to predict the reactive transport of hexavalent uranium (U(VI)) based on observations at a former uranium mill site near Naturita, CO. These reactive transport models contain three uncertain model components, i.e., parameterization of hydraulic conductivity, configuration of model boundary, and surface complexation reactions that simulate U(VI) adsorption. These uncertain model components were aggregated into the alternative models by integrating a hierarchical structure into MLBMA. The modeling results of the individual models and MLBMA were analyzed to investigate their predictive performance. The predictive logscore results show that MLBMA generally outperforms the best model, suggesting that using MLBMA is a sound strategy to achieve more robust model predictions relative to a single model. MLBMA works best when the alternative models are structurally distinct and have diverse model predictions. When correlation in model structure exists, two strategies were used to improve predictive performance by retaining structurally distinct models or assigning smaller prior model probabilities to correlated models. Since the synthetic models were designed using data from the Naturita site, the results of this study are expected to provide guidance for real-world modeling. Limitations of applying MLBMA to the

  20. Estimation of Physical Properties and Chemical Reactivity Parameters of Organic Compounds for Environmental Modeling by SPARC

    Science.gov (United States)

    Mathematical models for predicting the transport and fate of pollutants in the environment require reactivity parameter values that is value of the physical and chemical constants that govern reactivity. Although empirical structure activity relationships have been developed th...

  1. A Chemo-Mechanical Model of Diffusion in Reactive Systems

    Directory of Open Access Journals (Sweden)

    Kerstin Weinberg

    2018-02-01

    Full Text Available The functional properties of multi-component materials are often determined by a rearrangement of their different phases and by chemical reactions of their components. In this contribution, a material model is presented which enables computational simulations and structural optimization of solid multi-component systems. Typical Systems of this kind are anodes in batteries, reactive polymer blends and propellants. The physical processes which are assumed to contribute to the microstructural evolution are: (i particle exchange and mechanical deformation; (ii spinodal decomposition and phase coarsening; (iii chemical reactions between the components; and (iv energetic forces associated with the elastic field of the solid. To illustrate the capability of the deduced coupled field model, three-dimensional Non-Uniform Rational Basis Spline (NURBS based finite element simulations of such multi-component structures are presented.

  2. To Model Chemical Reactivity in Heterogeneous Emulsions, Think Homogeneous Microemulsions.

    Science.gov (United States)

    Bravo-Díaz, Carlos; Romsted, Laurence Stuart; Liu, Changyao; Losada-Barreiro, Sonia; Pastoriza-Gallego, Maria José; Gao, Xiang; Gu, Qing; Krishnan, Gunaseelan; Sánchez-Paz, Verónica; Zhang, Yongliang; Dar, Aijaz Ahmad

    2015-08-25

    Two important and unsolved problems in the food industry and also fundamental questions in colloid chemistry are how to measure molecular distributions, especially antioxidants (AOs), and how to model chemical reactivity, including AO efficiency in opaque emulsions. The key to understanding reactivity in organized surfactant media is that reaction mechanisms are consistent with a discrete structures-separate continuous regions duality. Aggregate structures in emulsions are determined by highly cooperative but weak organizing forces that allow reactants to diffuse at rates approaching their diffusion-controlled limit. Reactant distributions for slow thermal bimolecular reactions are in dynamic equilibrium, and their distributions are proportional to their relative solubilities in the oil, interfacial, and aqueous regions. Our chemical kinetic method is grounded in thermodynamics and combines a pseudophase model with methods for monitoring the reactions of AOs with a hydrophobic arenediazonium ion probe in opaque emulsions. We introduce (a) the logic and basic assumptions of the pseudophase model used to define the distributions of AOs among the oil, interfacial, and aqueous regions in microemulsions and emulsions and (b) the dye derivatization and linear sweep voltammetry methods for monitoring the rates of reaction in opaque emulsions. Our results show that this approach provides a unique, versatile, and robust method for obtaining quantitative estimates of AO partition coefficients or partition constants and distributions and interfacial rate constants in emulsions. The examples provided illustrate the effects of various emulsion properties on AO distributions such as oil hydrophobicity, emulsifier structure and HLB, temperature, droplet size, surfactant charge, and acidity on reactant distributions. Finally, we show that the chemical kinetic method provides a natural explanation for the cut-off effect, a maximum followed by a sharp reduction in AO efficiency with

  3. Physicochemical model for reactive sputtering of hot target

    Energy Technology Data Exchange (ETDEWEB)

    Shapovalov, Viktor I., E-mail: vishapovalov@mail.ru; Karzin, Vitaliy V.; Bondarenko, Anastasia S.

    2017-02-05

    A physicochemical model for reactive magnetron sputtering of a metal target is described in this paper. The target temperature in the model is defined as a function of the ion current density. Synthesis of the coating occurs due to the surface chemical reaction. The law of mass action, the Langmuir isotherm and the Arrhenius equation for non-isothermal conditions were used for mathematical description of the reaction. The model takes into consideration thermal electron emission and evaporation of the target surface. The system of eight algebraic equations, describing the model, was solved for the tantalum target sputtered in the oxygen environment. It was established that the hysteresis effect disappears with the increase of the ion current density. - Highlights: • When model is applied for a cold target, hysteresis width is proportional to the ion current density. • Two types of processes of hot target sputtering are possible, depending on the current density: with and without the hysteresis. • Sputtering process is dominant at current densities less than 50 A/m{sup 2} and evaporation can be neglected. • For current densities over 50 A/m{sup 2} the hysteresis width reaches its maximum and the role of evaporation increases.

  4. Development of a robust model-based reactivity control system

    International Nuclear Information System (INIS)

    Rovere, L.A.; Otaduy, P.J.; Brittain, C.R.

    1990-01-01

    This paper describes the development and implementation of a digital model-based reactivity control system that incorporates a knowledge of the plant physics into the control algorithm to improve system performance. This controller is composed of a model-based module and modified proportional-integral-derivative (PID) module. The model-based module has an estimation component to synthesize unmeasurable process variables that are necessary for the control action computation. These estimated variables, besides being used within the control algorithm, will be used for diagnostic purposes by a supervisory control system under development. The PID module compensates for inaccuracies in model coefficients by supplementing the model-based output with a correction term that eliminates any demand tracking or steady state errors. This control algorithm has been applied to develop controllers for a simulation of liquid metal reactors in a multimodular plant. It has shown its capability to track demands in neutron power much more accurately than conventional controllers, reducing overshoots to almost negligible value while providing a good degree of robustness to unmodeled dynamics. 10 refs., 4 figs

  5. Tracking the Penetration of Plasma Reactive Species in Tissue Models.

    Science.gov (United States)

    Szili, Endre J; Hong, Sung-Ha; Oh, Jun-Seok; Gaur, Nishtha; Short, Robert D

    2017-08-23

    Electrically generated cold atmospheric plasma is being intensively researched for novel applications in biology and medicine. Significant attention is being given to reactive oxygen and nitrogen species (RONS), initially generated upon plasma-air interactions, and subsequently delivered to biological systems. Effects of plasma exposure are observed to millimeter depths within tissue. However, the exact nature of the initial plasma-tissue interactions remains unknown, including RONS speciation and delivery depth, or how plasma-derived RONS intervene in biological processes. Herein, we focus on current research using tissue and cell models to learn more about the plasma delivery of RONS into biological environments. We argue that this research is vital in underpinning the knowledge required to realize the full potential of plasma in biology and medicine. Copyright © 2017 Elsevier Ltd. All rights reserved.

  6. Fuel cycle optimization using the nonlinear reactivity model

    International Nuclear Information System (INIS)

    Yueksel, Z.; Cecen, Y.; Tombakoglu, M.

    2002-01-01

    Fuel cycle optimization is one of the key subjects of reactor operation. In this study, fuel cycles of Spectral Shift PWR and Pebble Bed HTGR are optimized by using nonlinear reactivity model. The Spectral Shift concept is based on the adjustments of fuel to moderator ratio as a function of burnup. For n-batch fuel cycle, where n is equal to 3 and 4, the fuel to moderator ratio is determined as a function of burnup to maximize discharge burnup, Bd. Results show that it is possible to increase discharge burnup up to 25 percent compared to typical commercial PWR designs. Another problem arises in the design of PB-HTGR's fuel pebbles and mixing ratio. The optimization of the composition of fuel pebbles and mixing ratio for direct and n-pass fuel cycles are analyzed to maximize discharge burnup. We compared our results with the current design parameters of HTR-10 and PBMR.(author)

  7. Physics based modeling and control of reactive extrusion

    Science.gov (United States)

    Elkouss, Paul F.

    2004-11-01

    Kinematic modeling has been shown to be important for the understanding and control of co-rotating twin screw extruders. The residence time distribution (RTD) is often used to characterize the steady-state behavior of an extrusion process. Due to the complex rheological behavior of polymer flow in the extruder, few have felt that the RTD would be independent of changes in operating conditions for the same screw configuration. To investigate, we are asserting that resident distributions could be independent of operating conditions for certain types of polymers. Four different polymers, two polyethylenes and two polypropylenes, were processed on the same 30mm Werner and Pfleiderer co-rotating twin-screw extruder (CoTSE) equipped with reflectance optical probes to compare their RTD's. Additionally, each material was tested to determine its complex viscosity, to better understand the phenomena involved. Using physically motivated models to control reactive extrusion processes is attractive because of the flexibility and robustness it could provide. This thesis uses residence distribution analyses to characterize the material flow through a co-rotating twin-screw extruder. Furthermore, we examine the applicability of residence distributions as the basis for kinematic modeling of the extrusion process. This demonstration of using a steady-state model---the residence distribution---as a basis for kinematic behavior is unique. The signals have been deconvoluted to kinematically characterize the flow in the different regions of the extruder, such as the melting, mixing and metering zones. Studies of step changes have shown that the steady state value of extrudate viscosity is dependent on the peroxide concentration, volume mixing, and on the residence time from the specific throughput. This data has also provided plant models of the peroxide initiated degradation reaction using system identification techniques. Although a specific example of vis-breaking of polypropylene is

  8. Reactive symbol sequences for a model of hydrogen combustion.

    Science.gov (United States)

    Alaghemandi, Mohammad; Green, Jason R

    2016-01-28

    Transient, macroscopic states of chemical disequilibrium are born out of the microscopic dynamics of molecules. As a reaction mixture evolves, the temporal patterns of chemical species encodes some of this dynamical information, while their statistics are a manifestation of the bulk kinetics. Here, we define a chemically-informed symbolic dynamics as a coarse-grained representation of classical molecular dynamics, and analyze the sequences of chemical species for a model of hydrogen combustion. We use reactive molecular dynamics simulations to generate the sequences and derive probability distributions for sequence observables: the reaction time scales and the chain length - the total number of reactions between initiation of a reactant and termination at products. The time scales and likelihood of the sequences depend strongly on the chain length, temperature, and density. Temperature suppresses the uncertainty in chain length for hydrogen sequences, but enhances the uncertainty in oxygen sequence chain lengths. This method of analyzing a surrogate chemical symbolic dynamics reduces the complexity of the chemistry from the atomistic to the molecular level and has the potential for extension to more complicated reaction systems.

  9. Predictive modeling of reactive wetting and metal joining.

    Energy Technology Data Exchange (ETDEWEB)

    van Swol, Frank B.

    2013-09-01

    The performance, reproducibility and reliability of metal joints are complex functions of the detailed history of physical processes involved in their creation. Prediction and control of these processes constitutes an intrinsically challenging multi-physics problem involving heating and melting a metal alloy and reactive wetting. Understanding this process requires coupling strong molecularscale chemistry at the interface with microscopic (diffusion) and macroscopic mass transport (flow) inside the liquid followed by subsequent cooling and solidification of the new metal mixture. The final joint displays compositional heterogeneity and its resulting microstructure largely determines the success or failure of the entire component. At present there exists no computational tool at Sandia that can predict the formation and success of a braze joint, as current capabilities lack the ability to capture surface/interface reactions and their effect on interface properties. This situation precludes us from implementing a proactive strategy to deal with joining problems. Here, we describe what is needed to arrive at a predictive modeling and simulation capability for multicomponent metals with complicated phase diagrams for melting and solidification, incorporating dissolutive and composition-dependent wetting.

  10. Decreased reactivation of a herpes simplex virus type 1 (HSV-1) latency associated transcript (LAT) mutant using the in vivo mouse UV-B model of induced reactivation

    Science.gov (United States)

    BenMohamed, Lbachir; Osorio, Nelson; Srivastava, Ruchi; Khan, Arif A.; Simpson, Jennifer L.; Wechsler, Steven L.

    2015-01-01

    Blinding ocular herpetic disease in humans is due to herpes simplex virus type 1 (HSV-1) reactivations from latency, rather than to primary acute infection. The cellular and molecular mechanisms that control the HSV-1 latency-reactivation cycle remain to be fully elucidated. The aim of this study was to determine if reactivation of the HSV-1 latency associated transcript (LAT) deletion mutant (dLAT2903) was impaired in this model, as it is in the rabbit model of induced and spontaneous reactivation and in the explant TG induced reactivation model in mice. The eyes of mice latently infected with wild type HSV-1 strain McKrae (LAT(+) virus) or dLAT2903 (LAT(−) virus) were irradiated with UV-B and reactivation was determined. We found that compared to LAT(−) virus, LAT(+) virus reactivated at a higher rate as determined by shedding of virus in tears on days 3 to 7 after UV-B treatment. Thus, the UV-B induced reactivation model of HSV-1 appears to be a useful small animal model for studying the mechanisms involved in how LAT enhances the HSV-1 reactivation phenotype. The utility of the model for investigating the immune evasion mechanisms regulating the HSV-1 latency/reactivation cycle and for testing the protective efficacy of candidate therapeutic vaccines and drugs are discussed. PMID:26002839

  11. Model-Based Testing of a Reactive System with Coloured Petri Nets

    DEFF Research Database (Denmark)

    Tjell, Simon

    2006-01-01

    In this paper, a reactive and nondeterministic system is tested. This is doneby applying a generic model that has been specified as a configurable Coloured PetriNet. In this way, model-based testing is possible for a wide class of reactive system atthe level of discrete events. Concurrently...

  12. Reactive transport modelling of iron-bentonite interface evolution

    International Nuclear Information System (INIS)

    Wilson, James; Watson, Claire; Benbow, Steven; Savage, David; Sasamoto, Hiroshi

    2012-01-01

    Document available in extended abstract form only. The interaction of steel (as canister metal, rock bolts, tunnel arches etc.) and its corrosion products with bentonite buffers in engineered barrier systems (EBS) may result in the alteration of montmorillonite to non-swelling Fe-rich minerals, potentially leading to a reduction of buffer swelling pressure and changes in other physical properties. In this paper the results of fully-coupled reactive-transport modelling of a steel-bentonite interface are presented. The models were constructed using the Quintessa code 'QPAC' which allows reactions to be modelled on compartment interfaces and as such, there is not the requirement to have a compartment comprising of steel with a fictive porosity. Therefore, more realistic simulations of the steel-bentonite interface can be produced. The conceptual model comprises a hypothetical 1D steel overpack-buffer interface with a 70 cm thick bentonite-sand buffer (70 wt.% Kunigel V1 bentonite and 30 wt.% quartz sand, as included in the Japanese H12 performance assessment; JNC, 1999). The simulations were produced for a constant temperature of 70 deg. C (P = P sat ) and included the following processes: mineral dissolution/precipitation reactions (kinetic treatment); ion exchange; aqueous speciation; and diffusive solute transport (coupled to porosity evolution). A number of model cases were produced in order to: assess which processes are likely to dominate at iron-bentonite interfaces; to determine the influence of process inclusion/exclusion on the evolution of the system; and to determine the implications of uncertainty in input parameters on predicted bentonite evolution. The models predict that iron-rich clays will replace bentonite primary minerals (especially montmorillonite) at steel-bentonite interfaces over timescales relevant for performance assessment. In addition, the models suggest that Fe-rich layer silicates could dominate the volume of the alteration zone with the

  13. A Hierarchical Modeling for Reactive Power Optimization With Joint Transmission and Distribution Networks by Curve Fitting

    DEFF Research Database (Denmark)

    Ding, Tao; Li, Cheng; Huang, Can

    2018-01-01

    In order to solve the reactive power optimization with joint transmission and distribution networks, a hierarchical modeling method is proposed in this paper. It allows the reactive power optimization of transmission and distribution networks to be performed separately, leading to a master–slave...... function of the slave model for the master model, which reflects the impacts of each slave model. Second, the transmission and distribution networks are decoupled at feeder buses, and all the distribution networks are coordinated by the master reactive power optimization model to achieve the global...

  14. Review of reactive kinetic models describing reductive dechlorination of chlorinated ethenes in soil and groundwater

    DEFF Research Database (Denmark)

    Chambon, Julie Claire Claudia; Bjerg, Poul Løgstrup; Scheutz, Charlotte

    2013-01-01

    Reductive dechlorination is a major degradation pathway of chlorinated ethenes in anaerobic subsurface environments, and reactive kinetic models describing the degradation process are needed in fate and transport models of these contaminants. However, reductive dechlorination is a complex biologi...

  15. Embedded Cluster Models for Reactivity of the Hydrated Electron

    Czech Academy of Sciences Publication Activity Database

    Uhlig, Frank; Jungwirth, Pavel

    2013-01-01

    Roč. 227, č. 11 (2013), s. 1583-1593 ISSN 0942-9352 R&D Projects: GA ČR GBP208/12/G016 Institutional support: RVO:61388963 Keywords : hydrated electron * clusters * reactivity * ab initio molecular dynamics Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.178, year: 2013

  16. A Preliminary Assessment of the SURF Reactive Burn Model Implementation in FLAG

    Energy Technology Data Exchange (ETDEWEB)

    Johnson, Carl Edward [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); McCombe, Ryan Patrick [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Carver, Kyle [United States Air Force, Washington, DC (United States)

    2017-09-18

    Properly validated and calibrated reactive burn models (RBM) can be useful engineering tools for assessing high explosive performance and safety. Experiments with high explosives are expensive. Inexpensive RBM calculations are increasingly relied on for predictive analysis for performance and safety. This report discusses the validation of Menikoff and Shaw’s SURF reactive burn model, which has recently been implemented in the FLAG code. The LANL Gapstick experiment is discussed as is its’ utility in reactive burn model validation. Data obtained from pRad for the LT-63 series is also presented along with FLAG simulations using SURF for both PBX 9501 and PBX 9502. Calibration parameters for both explosives are presented.

  17. Detailed characterization of a Comparative Reactivity Method (CRM) instrument for ambient OH reactivity measurements: experiments vs. modeling

    Science.gov (United States)

    Michoud, Vincent; Locoge, Nadine; Dusanter, Sébastien

    2015-04-01

    The Hydroxyl radical (OH) is the main daytime oxidant in the troposphere, leading to the oxidation of Volatile Organic Compounds (VOCs) and the formation of harmful pollutants such as ozone (O3) and Secondary Organic Aerosols (SOA). While OH plays a key role in tropospheric chemistry, recent studies have highlighted that there are still uncertainties associated with the OH budget, i.e the identification of sources and sinks and the quantification of production and loss rates of this radical. It has been demonstrated that ambient measurements of the total OH loss rate (also called total OH reactivity) can be used to identify and reduce these uncertainties. In this context, the Comparative Reactivity Method (CRM), developed by Sinha et al. (ACP, 2008), is a promising technique to measure total OH reactivity in ambient air and has already been used during several field campaigns. This technique relies on monitoring competitive reactions of OH with ambient trace gases and a reference compound (pyrrole) in a sampling reactor to derive ambient OH reactivity. However, this technique requires a complex data processing chain that has yet to be carefully investigated in the laboratory. In this study, we present a detailed characterization of a CRM instrument developed at Mines Douai, France. Experiments have been performed to investigate the dependence of the CRM response on humidity, ambient NOx levels, and the pyrrole-to-OH ratio inside the sampling reactor. Box modelling of the chemistry occurring in the reactor has also been performed to assess our theoretical understanding of the CRM measurement. This work shows that the CRM response is sensitive to both humidity and NOx, which can be accounted for during data processing using parameterizations depending on the pyrrole-to-OH ratio. The agreement observed between laboratory studies and model results suggests a good understanding of the chemistry occurring in the sampling reactor and gives confidence in the CRM

  18. Modeling of flow and reactive transport in IPARS

    KAUST Repository

    Wheeler, Mary Fanett

    2012-03-11

    In this work, we describe a number of efficient and locally conservative methods for subsurface flow and reactive transport that have been or are currently being implemented in the IPARS (Integrated Parallel and Accurate Reservoir Simulator). For flow problems, we consider discontinuous Galerkin (DG) methods and mortar mixed finite element methods. For transport problems, we employ discontinuous Galerkin methods and Godunov-mixed methods. For efficient treatment of reactive transport simulations, we present a number of state-of-the-art dynamic mesh adaptation strategies and implementations. Operator splitting approaches and iterative coupling techniques are also discussed. Finally, numerical examples are provided to illustrate the capability of IPARS to treat general biogeochemistry as well as the effectivity of mesh adaptations with DG for transport. © 2012 Bentham Science Publishers. All rights reserved.

  19. Modeling the dynamics of Plasmodium vivax infection and hypnozoite reactivation in vivo.

    Directory of Open Access Journals (Sweden)

    Adeshina I Adekunle

    2015-03-01

    Full Text Available The dynamics of Plasmodium vivax infection is characterized by reactivation of hypnozoites at varying time intervals. The relative contribution of new P. vivax infection and reactivation of dormant liver stage hypnozoites to initiation of blood stage infection is unclear. In this study, we investigate the contribution of new inoculations of P. vivax sporozoites to primary infection versus reactivation of hypnozoites by modeling the dynamics of P. vivax infection in Thailand in patients receiving treatment for either blood stage infection alone (chloroquine, or the blood and liver stages of infection (chloroquine + primaquine. In addition, we also analysed rates of infection in a study in Papua New Guinea (PNG where patients were treated with either artesunate, or artesunate + primaquine. Our results show that up to 96% of the P. vivax infection is due to hypnozoite reactivation in individuals living in endemic areas in Thailand. Similar analysis revealed the around 70% of infections in the PNG cohort were due to hypnozoite reactivation. We show how the age of the cohort, primaquine drug failure, and seasonality may affect estimates of the ratio of primary P. vivax infection to hypnozoite reactivation. Modeling of P. vivax primary infection and hypnozoite reactivation provides important insights into infection dynamics, and suggests that 90-96% of blood stage infections arise from hypnozoite reactivation. Major differences in infection kinetics between Thailand and PNG suggest the likelihood of drug failure in PNG.

  20. Memories reactivated under ketamine are subsequently stronger: A potential pre-clinical behavioral model of psychosis.

    Science.gov (United States)

    Honsberger, Michael J; Taylor, Jane R; Corlett, Philip R

    2015-05-01

    Sub-anesthetic doses of the NMDA antagonist ketamine have been shown to model the formation and stability of delusion in human subjects. The latter has been predicted to be due to aberrant prediction error resulting in enhanced destabilization of beliefs. To extend the scope of this model, we investigated the effect of administration of low dose systemic ketamine on memory in a rodent model of memory reconsolidation. Systemic ketamine was administered either prior to or immediately following auditory fear memory reactivation in rats. Memory strength was assessed by measuring freezing behavior 24h later. Follow up experiments were designed to investigate an effect of pre-reactivation ketamine on short-term memory (STM), closely related memories, and basolateral amygdala (BLA) specific destabilization mechanisms. Rats given pre-reactivation, but not post-reactivation, ketamine showed larger freezing responses 24h later compared to vehicle. This enhancement was not observed 3h after the memory reactivation, nor was it seen in a closely related contextual memory. Prior inhibition of a known destabilization mechanism in the BLA blocked the effect of pre-reactivation ketamine. Pre- but not post-reactivation ketamine enhances fear memory. These data together with recent data in human subjects supports a model of delusion fixity that proposes that aberrant prediction errors result in enhanced destabilization and strengthening of delusional belief. Copyright © 2015 Elsevier B.V. All rights reserved.

  1. Modeling of fault reactivation and induced seismicity during hydraulic fracturing of shale-gas reservoirs

    Science.gov (United States)

    We have conducted numerical simulation studies to assess the potential for injection-induced fault reactivation and notable seismic events associated with shale-gas hydraulic fracturing operations. The modeling is generally tuned toward conditions usually encountered in the Marce...

  2. Reactivation of latent herpes simplex virus infection by ultraviolet light: a human model

    International Nuclear Information System (INIS)

    Perna, J.J.; Mannix, M.L.; Rooney, J.F.; Notkins, A.L.; Straus, S.E.

    1987-01-01

    Infection with herpes simplex virus often results in a latent infection of local sensory ganglia and a disease characterized by periodic viral reactivation and mucocutaneous lesions. The factors that trigger reactivation in humans are still poorly defined. In our study, five patients with documented histories of recurrent herpes simplex virus infection on the buttocks or sacrum were exposed to three times their minimal erythema dose of ultraviolet light. Site-specific cutaneous herpes simplex virus infection occurred at 4.4 +/- 0.4 days after exposure to ultraviolet light in 8 of 13 attempts at reactivation. We conclude that ultraviolet light can reactivate herpes simplex virus under experimentally defined conditions. This model in humans should prove useful in evaluating the pathophysiology and prevention of viral reactivation

  3. Model comparisons of the reactive burn model SURF in three ASC codes

    Energy Technology Data Exchange (ETDEWEB)

    Whitley, Von Howard [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Stalsberg, Krista Lynn [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Reichelt, Benjamin Lee [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Shipley, Sarah Jayne [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2018-01-12

    A study of the SURF reactive burn model was performed in FLAG, PAGOSA and XRAGE. In this study, three different shock-to-detonation transition experiments were modeled in each code. All three codes produced similar model results for all the experiments modeled and at all resolutions. Buildup-to-detonation time, particle velocities and resolution dependence of the models was notably similar between the codes. Given the current PBX 9502 equations of state and SURF calibrations, each code is equally capable of predicting the correct detonation time and distance when impacted by a 1D impactor at pressures ranging from 10-16 GPa, as long as the resolution of the mesh is not too coarse.

  4. Benchmarking reactive transport models at a hillslope scale

    Science.gov (United States)

    Kalbacher, T.; He, W.; Nixdorf, E.; Jang, E.; Fleckenstein, J. H.; Kolditz, O.

    2015-12-01

    The hillslope scale is an important transition between the field scale and the catchment scale. The water flow in the unsaturated zone of a hillslope can be highly dynamic, which can lead to dynamic changes of groundwater flow or stream outflow. Additionally, interactions among host rock formation, soil properties and recharge water from precipitation or anthropogenic activities (mining, agriculture etc.) can influence the water quality of groundwater and stream in the long term. To simulate reactive transport processes at such a scale is a challenging task. On the one hand, simulation of water flow in a coupled soil-aquifer system often involves solving of highly non-linear PDEs such as Richards equation; on the other hand, one has to consider complicated biogeochemical reactions (e.g. water-rock interactions, biological degradation, redox reactions). Both aspects are computationally expensive and have high requirements on the numerical precision and stabilities of the employed code. The primary goals of this study are as follows: i) Identify the bottlenecks and quantitatively analyse their influence on simulation of biogeochemical reactions at a hillslope scale; ii) find or suggest practical strategies to deal with these bottlenecks, thus to provide detailed hints for future improvements of reactive transport simulators. To achieve these goals, the parallelized reactive transport simulator OGS#IPhreeqc has been applied to simulate two benchmark examples. The first example is about uranium leaching based on Šimůnek et al. (2012), which considers the leaching of uranium from a mill tailing and accompanied mineral dissolution/precipitation. The geochemical system is then extended to include redox reactions in the second example. Based on these examples, the numerical stability and parallel performance of the tool is analysed. ReferenceŠimůnek, J., Jacques, D., Šejna, M., van Genuchten, M. T.: The HP2 program for HYDRUS (2D/3D), A coupled code for simulating two

  5. Montmorillonite dissolution kinetics: Experimental and reactive transport modeling interpretation

    Science.gov (United States)

    Cappelli, Chiara; Yokoyama, Shingo; Cama, Jordi; Huertas, F. Javier

    2018-04-01

    The dissolution kinetics of K-montmorillonite was studied at 25 °C, acidic pH (2-4) and 0.01 M ionic strength by means of well-mixed flow-through experiments. The variations of Si, Al and Mg over time resulted in high releases of Si and Mg and Al deficit, which yielded long periods of incongruent dissolution before reaching stoichiometric steady state. This behavior was caused by simultaneous dissolution of nanoparticles and cation exchange between the interlayer K and released Ca, Mg and Al and H. Since Si was only involved in the dissolution reaction, it was used to calculate steady-state dissolution rates, RSi, over a wide solution saturation state (ΔGr ranged from -5 to -40 kcal mol-1). The effects of pH and the degree of undersaturation (ΔGr) on the K-montmorillonite dissolution rate were determined using RSi. Employing dissolution rates farthest from equilibrium, the catalytic pH effect on the K-montmorillonite dissolution rate was expressed as Rdiss = k·aH0.56±0.05 whereas using all dissolution rates, the ΔGr effect was expressed as a non-linear f(ΔGr) function Rdiss = k · [1 - exp(-3.8 × 10-4 · (|ΔGr|/RT)2.13)] The functionality of this expression is similar to the equations reported for dissolution of Na-montmorillonite at pH 3 and 50 °C (Metz, 2001) and Na-K-Ca-montmorillonite at pH 9 and 80 °C (Cama et al., 2000; Marty et al., 2011), which lends support to the use of a single f(ΔGr) term to calculate the rate over the pH range 0-14. Thus, we propose a rate law that also accounts for the effect of pOH and temperature by using the pOH-rate dependence and the apparent activation energy proposed by Rozalén et al. (2008) and Amram and Ganor (2005), respectively, and normalizing the dissolution rate constant with the edge surface area of the K-montmorillonite. 1D reactive transport simulations of the experimental data were performed using the Crunchflow code (Steefel et al., 2015) to quantitatively interpret the evolution of the released cations

  6. Reactivating dynamics for the susceptible-infected-susceptible model: a simple method to simulate the absorbing phase

    Science.gov (United States)

    Macedo-Filho, A.; Alves, G. A.; Costa Filho, R. N.; Alves, T. F. A.

    2018-04-01

    We investigated the susceptible-infected-susceptible model on a square lattice in the presence of a conjugated field based on recently proposed reactivating dynamics. Reactivating dynamics consists of reactivating the infection by adding one infected site, chosen randomly when the infection dies out, avoiding the dynamics being trapped in the absorbing state. We show that the reactivating dynamics can be interpreted as the usual dynamics performed in the presence of an effective conjugated field, named the reactivating field. The reactivating field scales as the inverse of the lattice number of vertices n, which vanishes at the thermodynamic limit and does not affect any scaling properties including ones related to the conjugated field.

  7. Modelling and automatic reactive power control of isolated wind-diesel hybrid power systems using ANN

    International Nuclear Information System (INIS)

    Bansal, R.C.

    2008-01-01

    This paper presents an artificial neural network (ANN) based approach to tune the parameters of the static var compensator (SVC) reactive power controller over a wide range of typical load model parameters. The gains of PI (proportional integral) based SVC are optimised for typical values of the load voltage characteristics (n q ) by conventional techniques. Using the generated data, the method of multi-layer feed forward ANN with error back propagation training is employed to tune the parameters of the SVC. An ANN tuned SVC controller has been applied to control the reactive power of a variable slip/speed isolated wind-diesel hybrid power system. It is observed that the maximum deviations of all parameters are more for larger values of n q . It has been shown that initially synchronous generator supplies the reactive power required by the induction generator and/or load, and the latter reactive power is purely supplied by the SVC

  8. Stress and sleep reactivity: a prospective investigation of the stress-diathesis model of insomnia.

    Science.gov (United States)

    Drake, Christopher L; Pillai, Vivek; Roth, Thomas

    2014-08-01

    To prospectively assess sleep reactivity as a diathesis of insomnia, and to delineate the interaction between this diathesis and naturalistic stress in the development of insomnia among normal sleepers. Longitudinal. Community-based. 2,316 adults from the Evolution of Pathways to Insomnia Cohort (EPIC) with no history of insomnia or depression (46.8 ± 13.2 y; 60% female). None. Participants reported the number of stressful events they encountered at baseline (Time 1), as well as the level of cognitive intrusion they experienced in response to each stressor. Stressful events (OR = 1.13; P insomnia one year hence (Time 2). Intrusion mediated the effects of stressful events on risk for insomnia (P insomnia (OR = 1.78; P insomnia as a function of intrusion was significantly higher in individuals with high sleep reactivity. Trait sleep reactivity also constituted a significant risk for depression (OR = 1.67; P Insomnia at Time 2 significantly mediated this effect (P insomnia, and that it triggers insomnia by exacerbating the effects of stress-induced intrusion. Sleep reactivity is also a precipitant of depression, as mediated by insomnia. These findings support the stress-diathesis model of insomnia, while highlighting sleep reactivity as an important diathesis. Drake CL, Pillai V, Roth T. Stress and sleep reactivity: a prospective investigation of the stress-diathesis model of insomnia.

  9. Lattice Boltzmann based multicomponent reactive transport model coupled with geochemical solver for scale simulations

    NARCIS (Netherlands)

    Patel, R.A.; Perko, J.; Jaques, D.; De Schutter, G.; Ye, G.; Van Breugel, K.

    2013-01-01

    A Lattice Boltzmann (LB) based reactive transport model intended to capture reactions and solid phase changes occurring at the pore scale is presented. The proposed approach uses LB method to compute multi component mass transport. The LB multi-component transport model is then coupled with the

  10. Coupled continuum modeling of fracture reactivation and induced seismicity during enhanced geothermal operations

    NARCIS (Netherlands)

    Wassing, B.B.T.; Wees, J.D. van; Fokker, P.A.

    2014-01-01

    We constructed a coupled model to obtain a better understanding of the role of pore pressure changes in causing fracture reactivation and seismicity during enhanced geothermal systems operation (EGS). We implemented constitutive models for fractures in a continuum approach, which is advantageous

  11. Modification of the finite element heat and mass transfer code (FEHMN) to model multicomponent reactive transport

    International Nuclear Information System (INIS)

    Viswanathan, H.S.

    1995-01-01

    The finite element code FEHMN is a three-dimensional finite element heat and mass transport simulator that can handle complex stratigraphy and nonlinear processes such as vadose zone flow, heat flow and solute transport. Scientists at LANL have been developed hydrologic flow and transport models of the Yucca Mountain site using FEHMN. Previous FEHMN simulations have used an equivalent K d model to model solute transport. In this thesis, FEHMN is modified making it possible to simulate the transport of a species with a rigorous chemical model. Including the rigorous chemical equations into FEHMN simulations should provide for more representative transport models for highly reactive chemical species. A fully kinetic formulation is chosen for the FEHMN reactive transport model. Several methods are available to computationally implement a fully kinetic formulation. Different numerical algorithms are investigated in order to optimize computational efficiency and memory requirements of the reactive transport model. The best algorithm of those investigated is then incorporated into FEHMN. The algorithm chosen requires for the user to place strongly coupled species into groups which are then solved for simultaneously using FEHMN. The complete reactive transport model is verified over a wide variety of problems and is shown to be working properly. The simulations demonstrate that gas flow and carbonate chemistry can significantly affect 14 C transport at Yucca Mountain. The simulations also provide that the new capabilities of FEHMN can be used to refine and buttress already existing Yucca Mountain radionuclide transport studies

  12. Reactive Power Pricing Model Considering the Randomness of Wind Power Output

    Science.gov (United States)

    Dai, Zhong; Wu, Zhou

    2018-01-01

    With the increase of wind power capacity integrated into grid, the influence of the randomness of wind power output on the reactive power distribution of grid is gradually highlighted. Meanwhile, the power market reform puts forward higher requirements for reasonable pricing of reactive power service. Based on it, the article combined the optimal power flow model considering wind power randomness with integrated cost allocation method to price reactive power. Meanwhile, considering the advantages and disadvantages of the present cost allocation method and marginal cost pricing, an integrated cost allocation method based on optimal power flow tracing is proposed. The model realized the optimal power flow distribution of reactive power with the minimal integrated cost and wind power integration, under the premise of guaranteeing the balance of reactive power pricing. Finally, through the analysis of multi-scenario calculation examples and the stochastic simulation of wind power outputs, the article compared the results of the model pricing and the marginal cost pricing, which proved that the model is accurate and effective.

  13. A physiological model for interpretation of arterial spin labeling reactive hyperemia of calf muscles.

    Science.gov (United States)

    Chen, Hou-Jen; Wright, Graham A

    2017-01-01

    To characterize and interpret arterial spin labeling (ASL) reactive hyperemia of calf muscles for a better understanding of the microcirculation in peripheral arterial disease (PAD), we present a physiological model incorporating oxygen transport, tissue metabolism, and vascular regulation mechanisms. The model demonstrated distinct effects between arterial stenoses and microvascular dysfunction on reactive hyperemia, and indicated a higher sensitivity of 2-minute thigh cuffing to microvascular dysfunction than 5-minute cuffing. The recorded perfusion responses in PAD patients (n = 9) were better differentiated from the normal subjects (n = 7) using the model-based analysis rather than characterization using the apparent peak and time-to-peak of the responses. The analysis results suggested different amounts of microvascular disease within the patient group. Overall, this work demonstrates a novel analysis method and facilitates understanding of the physiology involved in ASL reactive hyperemia. ASL reactive hyperemia with model-based analysis may be used as a noninvasive microvascular assessment in the presence of arterial stenoses, allowing us to look beyond the macrovascular disease in PAD. A subgroup who will have a poor prognosis after revascularization in the patients with critical limb ischemia may be associated with more severe microvascular diseases, which may potentially be identified using ASL reactive hyperemia.

  14. A simple model for radial expansion reactivity in LMRs [liquid metal reactors

    International Nuclear Information System (INIS)

    Cheng, H.S.; Van Tuyle, G.J.

    1988-01-01

    Presented in this report is a simple analytical model developed for evaluating the radial expansion reactivity in small modular liquid metal reactors (LMRs). The present model is based on a non-leakage representation of the effective neutron multiplication factor. The resultant analytical expression for the radial expansion reactivity is simple and can be used directly in a system code for safety analyses. Applications of the present model to PRISM and SAFR resulted in a good agreement with the values reported by vendors. This agreement establishes that the large negative reactivity insertion resulting from LMR core radial expansion can be confirmed using a simple analytical approach, and thus is important in the current effort to evaluate the reactor inherent feedbacks for the PRISM and SAFR designs

  15. Development of a reactive burn model based on an explicit viscoplastic pore collapse model

    Science.gov (United States)

    Bouton, E.; Lefrançois, A.; Belmas, R.

    2017-01-01

    The aim of this study is to develop a reactive burn model based upon a microscopic hot spot model to compute the shock-initiation of pressed TATB high explosives. Such a model has been implemented in a lagrangian hydrodynamic code. In our calculations, 8 pore radii, ranging from 40 nm to 0.63 μm, have been taken into account and the porosity fraction associated to each void radius has been deduced from the Ultra-Small-Angle X-ray Scattering measurements (USAXS) for PBX-9502. The last parameter of our model is a burn rate that depends on three variables. The first two are the reaction progress variable and the lead shock pressure, the last one is the chemical reaction site number produced in the flow and calculated by the microscopic model. This burn rate has been calibrated by fitting pressure, velocity profiles and run distances to detonation. As the computed results are in close agreement with the measured ones, this model is able to perform a wide variety of numerical simulations including single, double shock waves and the desensitization phenomenon.

  16. Coupled models in porous media: reactive transport and fractures

    International Nuclear Information System (INIS)

    Amir, L.

    2008-12-01

    This thesis deals with numerical simulation of coupled models for flow and transport in porous media. We present a new method for coupling chemical reactions and transport by using a Newton-Krylov method, and we also present a model of flow in fractured media, based on a domain decomposition method that takes into account the case of intersecting fractures. This study is composed of three parts: the first part contains an analysis, and implementation, of various numerical methods for discretizing advection-diffusion problems, in particular by using operator splitting methods. The second part is concerned with a fully coupled method for modeling transport and chemistry problems. The coupled transport-chemistry model is described, after discretization in time, by a system of nonlinear equations. The size of the system, namely the number of grid points times the number a chemical species, precludes a direct solution of the linear system. To alleviate this difficulty, we solve the system by a Newton-Krylov method, so as to avoid forming and factoring the Jacobian matrix. In the last part, we present a model of flow in 3D for intersecting fractures, by using a domain decomposition method. The fractures are treated as interfaces between sub-domains. We show existence and uniqueness of the solution, and we validate the model by numerical tests. (author)

  17. Evaluation of the reactive nitrogen budget of the remote atmosphere in global models using airborne measurements

    Science.gov (United States)

    Murray, L. T.; Strode, S. A.; Fiore, A. M.; Lamarque, J. F.; Prather, M. J.; Thompson, C. R.; Peischl, J.; Ryerson, T. B.; Allen, H.; Blake, D. R.; Crounse, J. D.; Brune, W. H.; Elkins, J. W.; Hall, S. R.; Hintsa, E. J.; Huey, L. G.; Kim, M. J.; Moore, F. L.; Ullmann, K.; Wennberg, P. O.; Wofsy, S. C.

    2017-12-01

    Nitrogen oxides (NOx ≡ NO + NO2) in the background atmosphere are critical precursors for the formation of tropospheric ozone and OH, thereby exerting strong influence on surface air quality, reactive greenhouse gases, and ecosystem health. The impact of NOx on atmospheric composition and climate is sensitive to the relative partitioning of reactive nitrogen between NOx and longer-lived reservoir species of the total reactive nitrogen family (NOy) such as HNO3, HNO4, PAN and organic nitrates (RONO2). Unfortunately, global chemistry-climate models (CCMs) and chemistry-transport models (CTMs) have historically disagreed in their reactive nitrogen budgets outside of polluted continental regions, and we have lacked in situ observations with which to evaluate them. Here, we compare and evaluate the NOy budget of six global models (GEOS-Chem CTM, GFDL AM3 CCM, GISS E2.1 CCM, GMI CTM, NCAR CAM CCM, and UCI CTM) using new observations of total reactive nitrogen and its member species from the NASA Atmospheric Tomography (ATom) mission. ATom has now completed two of its four planned deployments sampling the remote Pacific and Atlantic basins of both hemispheres with a comprehensive suite of measurements for constraining reactive photochemistry. All six models have simulated conditions climatologically similar to the deployments. The GMI and GEOS-Chem CTMs have in addition performed hindcast simulations using the MERRA-2 reanalysis, and have been sampled along the flight tracks. We evaluate the performance of the models relative to the observations, and identify factors contributing to their disparate behavior using known differences in model oxidation mechanisms, heterogeneous loss pathways, lightning and surface emissions, and physical loss processes.

  18. Reactive transport in porous media: Pore-network model approach compared to pore-scale model

    Science.gov (United States)

    Varloteaux, Clément; Vu, Minh Tan; Békri, Samir; Adler, Pierre M.

    2013-02-01

    Accurate determination of three macroscopic parameters governing reactive transport in porous media, namely, the apparent solute velocity, the dispersion, and the apparent reaction rate, is of key importance for predicting solute migration through reservoir aquifers. Two methods are proposed to calculate these parameters as functions of the Péclet and the Péclet-Dahmköhler numbers. In the first method called the pore-scale model (PSM), the porous medium is discretized by the level set method; the Stokes and convection-diffusion equations with reaction at the wall are solved by a finite-difference scheme. In the second method, called the pore-network model (PNM), the void space of the porous medium is represented by an idealized geometry of pore bodies joined by pore throats; the flow field is computed by solving Kirchhoff's laws and transport calculations are performed in the asymptotic regime where the solute concentration undergoes an exponential evolution with time. Two synthetic geometries of porous media are addressed by using both numerical codes. The first geometry is constructed in order to validate the hypotheses implemented in PNM. PSM is also used for a better understanding of the various reaction patterns observed in the asymptotic regime. Despite the PNM approximations, a very good agreement between the models is obtained, which shows that PNM is an accurate description of reactive transport. PNM, which can address much larger pore volumes than PSM, is used to evaluate the influence of the concentration distribution on macroscopic properties of a large irregular network reconstructed from microtomography images. The role of the dimensionless numbers and of the location and size of the largest pore bodies is highlighted.

  19. PHT3D-UZF: A Reactive Transport Model for Variably-Saturated Porous Media.

    Science.gov (United States)

    Wu, Ming Zhi; Post, Vincent E A; Salmon, S Ursula; Morway, Eric D; Prommer, Henning

    2016-01-01

    A modified version of the MODFLOW/MT3DMS-based reactive transport model PHT3D was developed to extend current reactive transport capabilities to the variably-saturated component of the subsurface system and incorporate diffusive reactive transport of gaseous species. Referred to as PHT3D-UZF, this code incorporates flux terms calculated by MODFLOW's unsaturated-zone flow (UZF1) package. A volume-averaged approach similar to the method used in UZF-MT3DMS was adopted. The PHREEQC-based computation of chemical processes within PHT3D-UZF in combination with the analytical solution method of UZF1 allows for comprehensive reactive transport investigations (i.e., biogeochemical transformations) that jointly involve saturated and unsaturated zone processes. Intended for regional-scale applications, UZF1 simulates downward-only flux within the unsaturated zone. The model was tested by comparing simulation results with those of existing numerical models. The comparison was performed for several benchmark problems that cover a range of important hydrological and reactive transport processes. A 2D simulation scenario was defined to illustrate the geochemical evolution following dewatering in a sandy acid sulfate soil environment. Other potential applications include the simulation of biogeochemical processes in variably-saturated systems that track the transport and fate of agricultural pollutants, nutrients, natural and xenobiotic organic compounds and micropollutants such as pharmaceuticals, as well as the evolution of isotope patterns. © 2015, National Ground Water Association.

  20. Column Testing and 1D Reactive Transport Modeling to Evaluate Uranium Plume Persistence Processes

    Energy Technology Data Exchange (ETDEWEB)

    Johnson, Raymond H. [Navarro Research and Engineering, Inc.; Morrison, Stan [Navarro Research and Engineering, Inc.; Morris, Sarah [Navarro Research and Engineering, Inc.; Tigar, Aaron [Navarro Research and Engineering, Inc.; Dam, William [U.S. Department of Energy, Office of Legacy Management; Dayvault, Jalena [U.S. Department of Energy, Office of Legacy Management

    2016-04-26

    Motivation for Study: Natural flushing of contaminants at various U.S. Department of Energy Office of Legacy Management sites is not proceeding as quickly as predicted (plume persistence) Objectives: Help determine natural flushing rates using column tests. Use 1D reactive transport modeling to better understand the major processes that are creating plume persistence Approach: Core samples from under a former mill tailings area Tailings have been removed. Column leaching using lab-prepared water similar to nearby Gunnison River water. 1D reactive transport modeling to evaluate processes

  1. Nonspecific airway reactivity in a mouse model of asthma

    Energy Technology Data Exchange (ETDEWEB)

    Collie, D.D.; Wilder, J.A.; Bice, D.E.

    1995-12-01

    Animal models are indispensable for studies requiring an intact immune system, especially for studying the pathogenic mechanisms in atopic diseases, regulation of IgE production, and related biologic effects. Mice are particularly suitable and have been used extensively for such studies because their immune system is well characterized. Further, large numbers of mutants or inbred strains of mice are available that express deficiencies of individual immunologic processes, inflammatory cells, or mediator systems. By comparing reactions in such mice with appropriate control animals, the unique roles of individual cells or mediators may be characterized more precisely in the pathogenesis of atopic respiratory diseases including asthma. However, given that asthma in humans is characterized by the presence of airway hyperresponsiveness to specific and nonspecific stimuli, it is important that animal models of this disease exhibit similar physiologic abnormalities. In the past, the size of the mouse has limited its versatility in this regard. However, recent studies indicate the feasibility of measuring pulmonary responses in living mice, thus facilitating the physiologic evaluation of putative mouse models of human asthma that have been well charcterized at the immunologic and patholigic level. Future work will provide details of the morphometry of the methacholine-induced bronchoconstriction and will further seek to determine the relationship between cigarette smoke exposure and the development of NS-AHR in the transgenic mouse model.

  2. Coupled hydrogeological and reactive transport modelling of the Simpevarp area (Sweden)

    International Nuclear Information System (INIS)

    Molinero, Jorge; Raposo, Juan R.; Galindez, Juan M.; Arcos, David; Guimera, Jordi

    2008-01-01

    The Simpevarp area is one of the alternative sites being considered for the deep geological disposal of high level radioactive waste in Sweden. In this paper, a coupled regional groundwater flow and reactive solute transport model of the Simpevarp area is presented that integrates current hydrogeological and hydrochemical data of the area. The model simulates the current hydrochemical pattern of the groundwater system in the area. To that aim, a conceptual hydrochemical model was developed in order to represent the dominant chemical processes. Groundwater flow conditions were reproduced by taking into account fluid-density-dependent groundwater flow and regional hydrogeologic boundary conditions. Reactive solute transport calculations were performed on the basis of the velocity field so obtained. The model was calibrated and sensitivity analyses were carried out in order to investigate the effects of heterogeneities of hydraulic conductivity in the subsurface medium. Results provided by the reactive transport model are in good agreement with much of the measured hydrochemical data. This paper emphasizes the appropriateness of the use of reactive solute transport models when water-rock interaction reactions are involved, and demonstrates what powerful tools they are for the interpretation of hydrogeological and hydrochemical data from site geological repository characterization programs, by providing a qualitative framework for data analysis and testing of conceptual assumptions in a process-oriented approach

  3. Modeling turbulence structure. Chemical kinetics interaction in turbulent reactive flows

    Energy Technology Data Exchange (ETDEWEB)

    Magnussen, B.F. [The Norwegian Univ. of Science and Technology, Trondheim (Norway)

    1997-12-31

    The challenge of the mathematical modelling is to transfer basic physical knowledge into a mathematical formulation such that this knowledge can be utilized in computational simulation of practical problems. The combustion phenomena can be subdivided into a large set of interconnected phenomena like flow, turbulence, thermodynamics, chemical kinetics, radiation, extinction, ignition etc. Combustion in one application differs from combustion in another area by the relative importance of the various phenomena. The difference in fuel, geometry and operational conditions often causes the differences. The computer offers the opportunity to treat the individual phenomena and their interactions by models with wide operational domains. The relative magnitude of the various phenomena therefore becomes the consequence of operational conditions and geometry and need not to be specified on the basis of experience for the given problem. In mathematical modelling of turbulent combustion, one of the big challenges is how to treat the interaction between the chemical reactions and the fluid flow i.e. the turbulence. Different scientists adhere to different concepts like the laminar flamelet approach, the pdf approach of the Eddy Dissipation Concept. Each of these approaches offers different opportunities and problems. All these models are based on a sound physical basis, however none of these have general validity in taking into consideration all detail of the physical chemical interaction. The merits of the models can only be judged by their ability to reproduce physical reality and consequences of operational and geometric conditions in a combustion system. The presentation demonstrates and discusses the development of a coherent combustion technology for energy conversion and safety based on the Eddy Dissipation Concept by Magnussen. (author) 30 refs.

  4. Transport and Reactive Flow Modelling Using A Particle Tracking Method Based on Continuous Time Random Walks

    Science.gov (United States)

    Oliveira, R.; Bijeljic, B.; Blunt, M. J.; Colbourne, A.; Sederman, A. J.; Mantle, M. D.; Gladden, L. F.

    2017-12-01

    Mixing and reactive processes have a large impact on the viability of enhanced oil and gas recovery projects that involve acid stimulation and CO2 injection. To achieve a successful design of the injection schemes an accurate understanding of the interplay between pore structure, flow and reactive transport is necessary. Dependent on transport and reactive conditions, this complex coupling can also be dependent on initial rock heterogeneity across a variety of scales. To address these issues, we devise a new method to study transport and reactive flow in porous media at multiple scales. The transport model is based on an efficient Particle Tracking Method based on Continuous Time Random Walks (CTRW-PTM) on a lattice. Transport is modelled using an algorithm described in Rhodes and Blunt (2006) and Srinivasan et al. (2010); this model is expanded to enable for reactive flow predictions in subsurface rock undergoing a first-order fluid/solid chemical reaction. The reaction-induced alteration in fluid/solid interface is accommodated in the model through changes in porosity and flow field, leading to time dependent transport characteristics in the form of transit time distributions which account for rock heterogeneity change. This also enables the study of concentration profiles at the scale of interest. Firstly, we validate transport model by comparing the probability of molecular displacement (propagators) measured by Nuclear Magnetic Resonance (NMR) with our modelled predictions for concentration profiles. The experimental propagators for three different porous media of increasing complexity, a beadpack, a Bentheimer sandstone and a Portland carbonate, show a good agreement with the model. Next, we capture the time evolution of the propagators distribution in a reactive flow experiment, where hydrochloric acid is injected into a limestone rock. We analyse the time-evolving non-Fickian signatures for the transport during reactive flow and observe an increase in

  5. Surrogate model approach for improving the performance of reactive transport simulations

    Science.gov (United States)

    Jatnieks, Janis; De Lucia, Marco; Sips, Mike; Dransch, Doris

    2016-04-01

    Reactive transport models can serve a large number of important geoscientific applications involving underground resources in industry and scientific research. It is common for simulation of reactive transport to consist of at least two coupled simulation models. First is a hydrodynamics simulator that is responsible for simulating the flow of groundwaters and transport of solutes. Hydrodynamics simulators are well established technology and can be very efficient. When hydrodynamics simulations are performed without coupled geochemistry, their spatial geometries can span millions of elements even when running on desktop workstations. Second is a geochemical simulation model that is coupled to the hydrodynamics simulator. Geochemical simulation models are much more computationally costly. This is a problem that makes reactive transport simulations spanning millions of spatial elements very difficult to achieve. To address this problem we propose to replace the coupled geochemical simulation model with a surrogate model. A surrogate is a statistical model created to include only the necessary subset of simulator complexity for a particular scenario. To demonstrate the viability of such an approach we tested it on a popular reactive transport benchmark problem that involves 1D Calcite transport. This is a published benchmark problem (Kolditz, 2012) for simulation models and for this reason we use it to test the surrogate model approach. To do this we tried a number of statistical models available through the caret and DiceEval packages for R, to be used as surrogate models. These were trained on randomly sampled subset of the input-output data from the geochemical simulation model used in the original reactive transport simulation. For validation we use the surrogate model to predict the simulator output using the part of sampled input data that was not used for training the statistical model. For this scenario we find that the multivariate adaptive regression splines

  6. Reactive Aggregate Model Protecting Against Real-Time Threats

    Science.gov (United States)

    2014-09-01

    SQL server and has four tables: Accumulator, BlockState, Epoc , Signature, and Weight. Accumulator columns were RemoteIP, Test1, Test2, Test3 and Time...block occurred. The Epoc table was a pivot necessary to convert the time stamps to Epoch time format. The Signature table held values indicative of...processing unit” of the RAMPART Figure 6. model. The RAMPART database exists on a Windows SQL server and has four tables: Accumulator, BlockState, Epoc

  7. Multispecies reactive transport modelling of electrokinetic remediation of harbour sediments.

    Science.gov (United States)

    Masi, Matteo; Ceccarini, Alessio; Iannelli, Renato

    2017-03-15

    We implemented a numerical model to simulate transport of multiple species and geochemical reactions occurring during electrokinetic remediation of metal-contaminated porous media. The main phenomena described by the model were: (1) species transport by diffusion, electromigration and electroosmosis, (2) pH-dependent buffering of H + , (3) adsorption of metals onto particle surfaces, (4) aqueous speciation, (5) formation and dissolution of solid precipitates. The model was applied to simulate the electrokinetic extraction of heavy metals (Pb, Zn and Ni) from marine harbour sediments, characterized by a heterogeneous solid matrix, high buffering capacity and aged pollution. A good agreement was found between simulations of pH, electroosmotic flow and experimental results. The predicted residual metal concentrations in the sediment were also close to experimental profiles for all of the investigated metals. Some removal overestimation was observed in the regions close to the anode, possibly due to the significant metal content bound to residual fraction. Copyright © 2016 Elsevier B.V. All rights reserved.

  8. Multiphasic fluid models and multicomponents reactive transport in porous media

    International Nuclear Information System (INIS)

    Juncosa, R.

    2001-01-01

    The design and construction of repositories for toxic waste, such as radioactive waste of medium and high activity, require tools, that will enable us to predict how the system will behave. The rational behind this Dissertation is based precisely on developing numerical models to study and predict coupled thermal, mechanical, hydrodynamic and geochemical behavior of clays intended to be used as engineered barriers in radioactive waste repository. In order to meet the requirements of the FEBEX Project (Full Scale Engineered Barriers Experiment) it was necessary to develop thermo-hydro-geochemical conceptual and numerical models (THG). For this purpose a THG code was developed to simulate and predict the THG behavior of the clay barrier. The code was created after considering two options. a) The development of a completely new code, or b) the coupling of existing codes. In this Dissertation we chose the second option, and developed a new program (FADES-CORE), which was obtained by using the FADES thermo-hydro-mechanical code (Navarro, 1997) and the CORE-LE code (Samper et al., 1998). This process entailed the modification of FADES, the addition of new subroutines for the calculation of solute transport, the modification of CORE-LE and the introduction of additional geochemical and transport processes. (Author)

  9. Mathematical model of SPOC with a time dependent reactive field

    Energy Technology Data Exchange (ETDEWEB)

    Ohtaki, Masako [Department of Physics, School of Science and Engineering, Waseda University, Okubo, Shinjuku-ku, Tokyo 169-8555 (Japan)

    2006-03-21

    In general the muscle is in one of the two state possible states, relaxation or contraction. These contractions result from relative sliding of myosin and actin in the sarcomere, which is the contraction structure unit of skeletal muscle. The switching between two states is depending on the Ca2{sup +} concentrations. However another state has been detected between these two states. In the third state, that is SPontaneous Oscillatory Contraction (SPOC), sarcomere repeats contraction and extension spontaneously. Muscle fibers are composed of hundreds of sarcomeres in series and one sarcomea also is composed of hundreds of myosin. In microscopic, the force generated by actin and myosin interaction occurs stochastically. SPOC, however, is macroscopically observable and there are regular oscillations. To understand SPOC mechanism, we propose a model for SPOC based on chemical reaction including mechanical process.

  10. A Conceptual Framework for Predicting the Toxicity of Reactive Chemicals: Modeling Soft Electrophilicity

    Science.gov (United States)

    Although the literature is replete with QSAR models developed for many toxic effects caused by reversible chemical interactions, the development of QSARs for the toxic effects of reactive chemicals lacks a consistent approach. While limitations exit, an appropriate starting-point...

  11. The Predictive Effect of Big Five Factor Model on Social Reactivity ...

    African Journals Online (AJOL)

    The study tested a model of providing a predictive explanation of Big Five Factor on social reactivity among secondary school adolescents of Cross River State, Nigeria. A sample of 200 students randomly selected across 12 public secondary schools in the State participated in the study (120 male and 80 female). Data ...

  12. Optimization of binary breeder reactor. 1. Sodium void reactivity and Doppler effect in a new model

    International Nuclear Information System (INIS)

    Nascimento, J.A. do; Dias, A.F.; Ishiguro, Y.

    1985-01-01

    A model for the Binary Breeder Reactor (BBR) is examined for the inherent safety characteristics, sodium void reactivity and Doppler effect in the beginning of cycle and a hypothetical end of cycle. In addition to the standard fueling mode of the BBR, two others are considered: U 238 /U 233 -alternate fueling, and U 238 /PU-normal fueling of LMFBRs. (Author) [pt

  13. The Predictive Effect of Big Five Factor Model on Social Reactivity ...

    African Journals Online (AJOL)

    The Predictive Effect of Big Five Factor Model on Social Reactivity among Adolescents in Cross River State, Nigeria: Personality Assessment and Basis for Counselling. ... Alternatively, you can download the PDF file directly to your computer, from where it can be opened using a PDF reader. To download the PDF, click the ...

  14. Model-Based Requirements Analysis for Reactive Systems with UML Sequence Diagrams and Coloured Petri Nets

    DEFF Research Database (Denmark)

    Tjell, Simon; Lassen, Kristian Bisgaard

    2008-01-01

    In this paper, we describe a formal foundation for a specialized approach to automatically checking traces against real-time requirements. The traces are obtained from simulation of Coloured Petri Net (CPN) models of reactive systems. The real-time requirements are expressed in terms of a derivat...

  15. Glucose reactivity with filling materials as a limitation for using the glucose leakage model

    NARCIS (Netherlands)

    Shemesh, H.; Souza, E.M.; Wu, M.K.; Wesselink, P.R.

    2008-01-01

    Aim To evaluate the reactivity of different endodontic materials and sealers with glucose and to asses the reliability of the glucose leakage model in measuring penetration of glucose through these materials. Methodology Ten uniform discs (radius 5 mm, thickness 2 mm) were made of each of the

  16. The Predictive Effect of Big Five Factor Model on Social Reactivity ...

    African Journals Online (AJOL)

    Data collected involved NEO Five Factor and social reactivity scale, which are commonly used and have demonstrated acceptability and reliability. The data were analysed using multiple regression and path analysis in order to estimate the coefficient of structural equations of the hypothesized model. The result indicates ...

  17. Abiotic/biotic coupling in the rhizosphere: a reactive transport modeling analysis

    Science.gov (United States)

    Lawrence, Corey R.; Steefel, Carl; Maher, Kate

    2014-01-01

    A new generation of models is needed to adequately simulate patterns of soil biogeochemical cycling in response changing global environmental drivers. For example, predicting the influence of climate change on soil organic matter storage and stability requires models capable of addressing complex biotic/abiotic interactions of rhizosphere and weathering processes. Reactive transport modeling provides a powerful framework simulating these interactions and the resulting influence on soil physical and chemical characteristics. Incorporation of organic reactions in an existing reactive transport model framework has yielded novel insights into soil weathering and development but much more work is required to adequately capture root and microbial dynamics in the rhizosphere. This endeavor provides many advantages over traditional soil biogeochemical models but also many challenges.

  18. Simulation of reactive geochemical transport in groundwater using a semi-analytical screening model

    Science.gov (United States)

    McNab, Walt W.

    1997-10-01

    A reactive geochemical transport model, based on a semi-analytical solution to the advective-dispersive transport equation in two dimensions, is developed as a screening tool for evaluating the impact of reactive contaminants on aquifer hydrogeochemistry. Because the model utilizes an analytical solution to the transport equation, it is less computationally intensive than models based on numerical transport schemes, is faster, and it is not subject to numerical dispersion effects. Although the assumptions used to construct the model preclude consideration of reactions between the aqueous and solid phases, thermodynamic mineral saturation indices are calculated to provide qualitative insight into such reactions. Test problems involving acid mine drainage and hydrocarbon biodegradation signatures illustrate the utility of the model in simulating essential hydrogeochemical phenomena.

  19. Dissolution-precipitation processes in tank experiments for testing numerical models for reactive transport calculations: Experiments and modelling

    Science.gov (United States)

    Poonoosamy, Jenna; Kosakowski, Georg; Van Loon, Luc R.; Mäder, Urs

    2015-06-01

    In the context of testing reactive transport codes and their underlying conceptual models, a simple 2D reactive transport experiment was developed. The aim was to use simple chemistry and design a reproducible and fast to conduct experiment, which is flexible enough to include several process couplings: advective-diffusive transport of solutes, effect of liquid phase density on advective transport, and kinetically controlled dissolution/precipitation reactions causing porosity changes. A small tank was filled with a reactive layer of strontium sulfate (SrSO4) of two different grain sizes, sandwiched between two layers of essentially non-reacting quartz sand (SiO2). A highly concentrated solution of barium chloride was injected to create an asymmetric flow field. Once the barium chloride reached the reactive layer, it forced the transformation of strontium sulfate into barium sulfate (BaSO4). Due to the higher molar volume of barium sulfate, its precipitation caused a decrease of porosity and lowered the permeability. Changes in the flow field were observed with help of dye tracer tests. The experiments were modelled using the reactive transport code OpenGeosys-GEM. Tests with non-reactive tracers performed prior to barium chloride injection, as well as the density-driven flow (due to the high concentration of barium chloride solution), could be well reproduced by the numerical model. To reproduce the mineral bulk transformation with time, two populations of strontium sulfate grains with different kinetic rates of dissolution were applied. However, a default porosity permeability relationship was unable to account for measured pressure changes. Post mortem analysis of the strontium sulfate reactive medium provided useful information on the chemical and structural changes occurring at the pore scale at the interface that were considered in our model to reproduce the pressure evolution with time.

  20. A linear reactivity model approximation to predict BWR fuel assembly burnup

    Energy Technology Data Exchange (ETDEWEB)

    Delfin L, A.; Alonso V, G. [ININ, Carretera Mexico-Toluca s/n, 52750 Ocoyoacac, Estado de Mexico (Mexico); Valle G, E. del [IPN, ESFM, 07738 Mexico D.F. (Mexico)]. e-mail: adl@nuclear.inin.mx

    2007-07-01

    A second order nodal method was derived for the one and a half group version of neutron diffusion theory in X-Y geometry. Based on the linear reactivity model, two reactivity relations are developed to treat fresh and depleted loading batches as a way to account for the spatial variation of moderator properties due to the substantial fraction of steam void present as well as the effect of the control rod positioning. Based on these ideas a program was developed to predict fuel batch burnup in a BWR operating cycle and fuel power sharing. The method was used to test two consecutive BWR operating fuel cycles. (Author)

  1. Combined Active and Reactive Power Control of Wind Farms based on Model Predictive Control

    DEFF Research Database (Denmark)

    Zhao, Haoran; Wu, Qiuwei; Wang, Jianhui

    2017-01-01

    This paper proposes a combined wind farm controller based on Model Predictive Control (MPC). Compared with the conventional decoupled active and reactive power control, the proposed control scheme considers the significant impact of active power on voltage variations due to the low X=R ratio...... of wind farm collector systems. The voltage control is improved. Besides, by coordination of active and reactive power, the Var capacity is optimized to prevent potential failures due to Var shortage, especially when the wind farm operates close to its full load. An analytical method is used to calculate...

  2. Chemical modelling of Alkali Silica reaction: Influence of the reactive aggregate size distribution

    International Nuclear Information System (INIS)

    Poyet, S.; Sellier, A.; Capra, B.; Foray, G.; Torrenti, J.M.; Cognon, H.; Bourdarot, E.

    2007-01-01

    This article presents a new model which aims at predicting the expansion induced by Alkali Silica Reaction (ASR) and describing the chemical evolution of affected concretes. It is based on the description of the transport and reaction of alkalis and calcium ions within a Relative Elementary Volume (REV). It takes into account the influence of the reactive aggregate size grading on ASR, i.e. the effect of the simultaneous presence of different sized reactive aggregates within concrete. The constitutive equations are detailed and fitted using experimental results. Results from numerical simulations are presented and compared with experiments. (authors)

  3. Modification of the finite element heat and mass transfer code (FEHM) to model multicomponent reactive transport

    International Nuclear Information System (INIS)

    Viswanathan, H.S.

    1996-08-01

    The finite element code FEHMN, developed by scientists at Los Alamos National Laboratory (LANL), is a three-dimensional finite element heat and mass transport simulator that can handle complex stratigraphy and nonlinear processes such as vadose zone flow, heat flow and solute transport. Scientists at LANL have been developing hydrologic flow and transport models of the Yucca Mountain site using FEHMN. Previous FEHMN simulations have used an equivalent Kd model to model solute transport. In this thesis, FEHMN is modified making it possible to simulate the transport of a species with a rigorous chemical model. Including the rigorous chemical equations into FEHMN simulations should provide for more representative transport models for highly reactive chemical species. A fully kinetic formulation is chosen for the FEHMN reactive transport model. Several methods are available to computationally implement a fully kinetic formulation. Different numerical algorithms are investigated in order to optimize computational efficiency and memory requirements of the reactive transport model. The best algorithm of those investigated is then incorporated into FEHMN. The algorithm chosen requires for the user to place strongly coupled species into groups which are then solved for simultaneously using FEHMN. The complete reactive transport model is verified over a wide variety of problems and is shown to be working properly. The new chemical capabilities of FEHMN are illustrated by using Los Alamos National Laboratory's site scale model of Yucca Mountain to model two-dimensional, vadose zone 14 C transport. The simulations demonstrate that gas flow and carbonate chemistry can significantly affect 14 C transport at Yucca Mountain. The simulations also prove that the new capabilities of FEHMN can be used to refine and buttress already existing Yucca Mountain radionuclide transport studies

  4. Application of a data assimilation method via an ensemble Kalman filter to reactive urea hydrolysis transport modeling

    Energy Technology Data Exchange (ETDEWEB)

    Juxiu Tong; Bill X. Hu; Hai Huang; Luanjin Guo; Jinzhong Yang

    2014-03-01

    With growing importance of water resources in the world, remediations of anthropogenic contaminations due to reactive solute transport become even more important. A good understanding of reactive rate parameters such as kinetic parameters is the key to accurately predicting reactive solute transport processes and designing corresponding remediation schemes. For modeling reactive solute transport, it is very difficult to estimate chemical reaction rate parameters due to complex processes of chemical reactions and limited available data. To find a method to get the reactive rate parameters for the reactive urea hydrolysis transport modeling and obtain more accurate prediction for the chemical concentrations, we developed a data assimilation method based on an ensemble Kalman filter (EnKF) method to calibrate reactive rate parameters for modeling urea hydrolysis transport in a synthetic one-dimensional column at laboratory scale and to update modeling prediction. We applied a constrained EnKF method to pose constraints to the updated reactive rate parameters and the predicted solute concentrations based on their physical meanings after the data assimilation calibration. From the study results we concluded that we could efficiently improve the chemical reactive rate parameters with the data assimilation method via the EnKF, and at the same time we could improve solute concentration prediction. The more data we assimilated, the more accurate the reactive rate parameters and concentration prediction. The filter divergence problem was also solved in this study.

  5. Delocalization model of regioselectivity and reactivity of free radicals in reactions of addition to olefins

    International Nuclear Information System (INIS)

    Volovik, S.V.; Dyadyusha, G.G.; Staninets, V.I.

    1987-01-01

    On the basis of the concept of polarity (philicity) of free radicals as proposed by the authors, within the framework of methods of qualitative surfaces of potential energy (linear combinations of configurations of fragments) and stabilization energy, an effective model has been developed for the regioselectivity and reactivity of radicals in processes of addition. A critical examination is made of certain key aspects of the change in regiochemistry and reactivity with changes in the electronic structure of the free radical and substrate. The dominant trends in regioselectivity and reactivity in processes of free-radical addition to olefins are controlled by electronic effects and can be predicted by analyzing interactions of diabatic potential energy surfaces or orbital interactions for a system consisting of a free radical and an unsaturated substrate

  6. A simple reactivity feedback model accounting for radial core expansion effects in the liquid metal fast reactor

    International Nuclear Information System (INIS)

    Kwon, Young Min; Lee, Yong Bum; Chang, Won Pyo; Haha, Do Hee

    2002-01-01

    The radial core expansion due to the structure temperature rise is one of major negative reactivity insertion mechanisms in metallic fueled reactor. Thermal expansion is a result of both the laws of nature and the particular core design and it causes negative reactivity feedback by the combination of increased core volume captures and increased core surface leakage. The simple radial core expansion reactivity feedback model developed for the SSC-K code was evaluated by the code-to-code comparison analysis. From the comparison results, it can be stated that the radial core expansion reactivity feedback model employed into the SSC-K code may be reasonably accurate in the UTOP analysis

  7. A simple reactivity feedback model accounting for radial core expansion effects in the liquid metal fast reactor

    Energy Technology Data Exchange (ETDEWEB)

    Kwon, Young Min; Lee, Yong Bum; Chang, Won Pyo; Haha, Do Hee [KAERI, Taejon (Korea, Republic of)

    2002-10-01

    The radial core expansion due to the structure temperature rise is one of major negative reactivity insertion mechanisms in metallic fueled reactor. Thermal expansion is a result of both the laws of nature and the particular core design and it causes negative reactivity feedback by the combination of increased core volume captures and increased core surface leakage. The simple radial core expansion reactivity feedback model developed for the SSC-K code was evaluated by the code-to-code comparison analysis. From the comparison results, it can be stated that the radial core expansion reactivity feedback model employed into the SSC-K code may be reasonably accurate in the UTOP analysis.

  8. A Coupled Model of Multiphase Flow, Reactive Biogeochemical Transport, Thermal Transport and Geo-Mechanics.

    Science.gov (United States)

    Tsai, C. H.; Yeh, G. T.

    2015-12-01

    In this investigation, a coupled model of multiphase flow, reactive biogeochemical transport, thermal transport and geo-mechanics in subsurface media is presented. It iteratively solves the mass conservation equation for fluid flow, thermal transport equation for temperature, reactive biogeochemical transport equations for concentration distributions, and solid momentum equation for displacement with successive linearization algorithm. With species-based equations of state, density of a phase in the system is obtained by summing up concentrations of all species. This circumvents the problem of having to use empirical functions. Moreover, reaction rates of all species are incorporated in mass conservation equation for fluid flow. Formation enthalpy of all species is included in the law of energy conservation as a source-sink term. Finite element methods are used to discretize the governing equations. Numerical experiments are presented to examine the accuracy and robustness of the proposed model. The results demonstrate the feasibility and capability of present model in subsurface media.

  9. Experimental measurement and modelling of reactive species generation in TiO2 nanoparticle photocatalysis.

    Science.gov (United States)

    Turolla, Andrea; Piazzoli, Andrea; Budarz, Jeffrey Farner; Wiesner, Mark R; Antonelli, Manuela

    2015-07-01

    The generation of reactive species in titanium dioxide (TiO 2 ) nanoparticle photocatalysis was assessed in a laboratory scale setup, in which P25 Aeroxide TiO 2 suspensions were photoactivated by means of UV-A radiation. Photogenerated holes and hydroxyl radicals were monitored over time by observing their selective reaction with probe compounds, iodide and terephthalic acid, respectively. TiO 2 aggregate size and structure were characterized over the reaction time. Reactive species quenching was then described by a model, accounting for radiative phenomena, TiO 2 nanoparticle aggregation and kinetic reactions. The interaction between iodide and photogenerated holes was influenced by iodide adsorption on TiO 2 surface, described by a Langmuir-Hinshelwood mechanism, whose parameters were studied as a function of TiO 2 concentration and irradiation time. Iodide oxidation was effectively simulated by modelling the reaction volume as a completely stirred two-dimensional domain, in which irradiation phenomena were described by a two-flux model and the steady state for reactive species was assumed. The kinetic parameters for iodide adsorption and oxidation were estimated and successfully validated in a different experimental setup. The same model was adapted to describe the oxidation of terephthalic acid by hydroxyl radicals. The kinetic parameters for terephthalic acid oxidation were estimated and validated, while the issues in investigating the interaction mechanisms among the involved species have been discussed. The sensitivity of operating parameters on model response was assessed and the most relevant parameters were highlighted.

  10. Inverse modeling of multicomponent reactive transport through single and dual porosity media

    Science.gov (United States)

    Samper, Javier; Zheng, Liange; Fernández, Ana María; Montenegro, Luis

    2008-06-01

    Compacted bentonite is foreseen as buffer material for high-level radioactive waste in deep geological repositories because it provides hydraulic isolation, chemical stability, and radionuclide sorption. A wide range of laboratory tests were performed within the framework of FEBEX ( Full-scale Engineered Barrier EXperiment) project to characterize buffer properties and develop numerical models for FEBEX bentonite. Here we present inverse single and dual-continuum multicomponent reactive transport models of a long-term permeation test performed on a 2.5 cm long sample of FEBEX bentonite. Initial saline bentonite porewater was flushed with 5.5 pore volumes of fresh granitic water. Water flux and chemical composition of effluent waters were monitored during almost 4 years. The model accounts for solute advection and diffusion and geochemical reactions such as aqueous complexation, acid-base, cation exchange, protonation/deprotonation by surface complexation and dissolution/precipitation of calcite, chalcedony and gypsum. All of these processes are assumed at local equilibrium. Similar to previous studies of bentonite porewater chemistry on batch systems which attest the relevance of protonation/deprotonation on buffering pH, our results confirm that protonation/deprotonation is a key process in maintaining a stable pH under dynamic transport conditions. Breakthrough curves of reactive species are more sensitive to initial porewater concentration than to effective diffusion coefficient. Optimum estimates of initial porewater chemistry of saturated compacted FEBEX bentonite are obtained by solving the inverse problem of multicomponent reactive transport. While the single-continuum model reproduces the trends of measured data for most chemical species, it fails to match properly the long tails of most breakthrough curves. Such limitation is overcome by resorting to a dual-continuum reactive transport model.

  11. Lignin model compounds as bio-based reactive diluents for liquid molding resins.

    Science.gov (United States)

    Stanzione, Joseph F; Sadler, Joshua M; La Scala, John J; Wool, Richard P

    2012-07-01

    Lignin is a copious paper and pulping waste product that has the potential to yield valuable, low molecular weight, single aromatic chemicals when strategically depolymerized. The single aromatic lignin model compounds, vanillin, guaiacol, and eugenol, were methacrylated by esterification with methacrylic anhydride and a catalytic amount of 4-dimethylaminopyridine. Methacrylated guaiacol (MG) and methacrylated eugenol (ME) exhibited low viscosities at room temperature (MG: 17 cP and ME: 28 cP). When used as reactive diluents in vinyl ester resins, they produced resin viscosities higher than that of vinyl ester-styrene blends. The relative volatilities of MG (1.05 wt% loss in 18 h) and ME (0.96 wt% loss in 18 h) measured by means of thermogravimetric analysis (TGA) were considerably lower than that of styrene (93.7 wt% loss in 3 h) indicating the potential of these chemicals to be environmentally friendly reactive diluents. Bulk polymerization of MG and ME generated homopolymers with glass transition temperatures (T(g)s) of 92 and 103 °C, respectively. Blends of a standard vinyl ester resin with MG and ME (50 wt % reactive diluent) produced thermosets with T(g)s of 127 and 153 °C, respectively, which are comparable to vinyl ester-styrene resins, thus demonstrating the ability of MG and ME to completely replace styrene as reactive diluents in liquid molding resins without sacrificing cured-resin thermal performance. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  12. Modelling and parameter estimation in reactive continuous mixtures: the catalytic cracking of alkanes - part II

    Directory of Open Access Journals (Sweden)

    F. C. PEIXOTO

    1999-09-01

    Full Text Available Fragmentation kinetics is employed to model a continuous reactive mixture of alkanes under catalytic cracking conditions. Standard moment analysis techniques are employed, and a dynamic system for the time evolution of moments of the mixture's dimensionless concentration distribution function (DCDF is found. The time behavior of the DCDF is recovered with successive estimations of scaled gamma distributions using the moments time data.

  13. Arsenic in groundwater of the Red River floodplain, Vietnam: Controlling geochemical processes and reactive transport modeling

    DEFF Research Database (Denmark)

    Postma, Diederik Jan; Larsen, Flemming; Hue, N.T.M.

    2007-01-01

    chemistry over depth is homogeneous and a reactive transport model was constructed to quantify the geochemical processes along the vertical groundwater flow component. A redox zonation model was constructed using the partial equilibrium approach with organic carbon degradation in the sediment as the only...... rate controlling parameter. Apart from the upper meter a constant degradation rate of 0.15 C mmol/L/yr could explain the redox zonation throughout the aquifer. Modeling also indicates that the Fe-oxide being reduced is of a stable type like goethite or hematite. Arsenic is contained in the Fe...

  14. Sensitivity Analysis and Parameter Estimation for a Reactive Transport Model of Uranium Bioremediation

    Science.gov (United States)

    Meyer, P. D.; Yabusaki, S.; Curtis, G. P.; Ye, M.; Fang, Y.

    2011-12-01

    A three-dimensional, variably-saturated flow and multicomponent biogeochemical reactive transport model of uranium bioremediation was used to generate synthetic data . The 3-D model was based on a field experiment at the U.S. Dept. of Energy Rifle Integrated Field Research Challenge site that used acetate biostimulation of indigenous metal reducing bacteria to catalyze the conversion of aqueous uranium in the +6 oxidation state to immobile solid-associated uranium in the +4 oxidation state. A key assumption in past modeling studies at this site was that a comprehensive reaction network could be developed largely through one-dimensional modeling. Sensitivity analyses and parameter estimation were completed for a 1-D reactive transport model abstracted from the 3-D model to test this assumption, to identify parameters with the greatest potential to contribute to model predictive uncertainty, and to evaluate model structure and data limitations. Results showed that sensitivities of key biogeochemical concentrations varied in space and time, that model nonlinearities and/or parameter interactions have a significant impact on calculated sensitivities, and that the complexity of the model's representation of processes affecting Fe(II) in the system may make it difficult to correctly attribute observed Fe(II) behavior to modeled processes. Non-uniformity of the 3-D simulated groundwater flux and averaging of the 3-D synthetic data for use as calibration targets in the 1-D modeling resulted in systematic errors in the 1-D model parameter estimates and outputs. This occurred despite using the same reaction network for 1-D modeling as used in the data-generating 3-D model. Predictive uncertainty of the 1-D model appeared to be significantly underestimated by linear parameter uncertainty estimates.

  15. ParFlow.RT: Development and Verification of a New Reactive Transport Model

    Science.gov (United States)

    Beisman, J. J., III

    2015-12-01

    In natural subsurface systems, total elemental fluxes are often heavily influenced by areas of disproportionately high reaction rates. These pockets of high reaction rates tend to occur at interfaces, such as the hyporheic zone, where a hydrologic flowpath converges with either a chemically distinct hydrologic flowpath or a reactive substrate. Understanding the affects that these highly reactive zones have on the behavior of shallow subsurface systems is integral to the accurate quantification of nutrient fluxes and biogeochemical cycling. Numerical simulations of these systems may be able to offer some insight. To that end, we have developed a new reactive transport model, ParFlow.RT, by coupling the parallel flow and transport code ParFlow with the geochemical engines of both PFLOTRAN and CrunchFlow. The coupling was accomplished via the Alquimia biogeochemistry API, which provides a unified interface to several geochemical codes and allows a relatively simple implementation of advanced geochemical functionality in flow and transport codes. This model uses an operator-splitting approach, where the transport and reaction steps are solved separately. Here, we present the details of this new model, and the results of verification simulations and biogeochemical cycling simulations of the DOE's East River field site outside of Gothic, CO.

  16. Effectiveness of reactive case detection for malaria elimination in three archetypical transmission settings: a modelling study.

    Science.gov (United States)

    Gerardin, Jaline; Bever, Caitlin A; Bridenbecker, Daniel; Hamainza, Busiku; Silumbe, Kafula; Miller, John M; Eisele, Thomas P; Eckhoff, Philip A; Wenger, Edward A

    2017-06-12

    Reactive case detection could be a powerful tool in malaria elimination, as it selectively targets transmission pockets. However, field operations have yet to demonstrate under which conditions, if any, reactive case detection is best poised to push a region to elimination. This study uses mathematical modelling to assess how baseline transmission intensity and local interconnectedness affect the impact of reactive activities in the context of other possible intervention packages. Communities in Southern Province, Zambia, where elimination operations are currently underway, were used as representatives of three archetypes of malaria transmission: low-transmission, high household density; high-transmission, low household density; and high-transmission, high household density. Transmission at the spatially-connected household level was simulated with a dynamical model of malaria transmission, and local variation in vectorial capacity and intervention coverage were parameterized according to data collected from the area. Various potential intervention packages were imposed on each of the archetypical settings and the resulting likelihoods of elimination by the end of 2020 were compared. Simulations predict that success of elimination campaigns in both low- and high-transmission areas is strongly dependent on stemming the flow of imported infections, underscoring the need for regional-scale strategies capable of reducing transmission concurrently across many connected areas. In historically low-transmission areas, treatment of clinical malaria should form the cornerstone of elimination operations, as most malaria infections in these areas are symptomatic and onward transmission would be mitigated through health system strengthening; reactive case detection has minimal impact in these settings. In historically high-transmission areas, vector control and case management are crucial for limiting outbreak size, and the asymptomatic reservoir must be addressed through

  17. A Biosorption Isotherm Model for the Removal of Reactive Azo Dyes by Inactivated Mycelia of Cunninghamella elegans UCP542

    Directory of Open Access Journals (Sweden)

    Galba M. Campos-Takaki

    2012-01-01

    Full Text Available The biosorption of three reactive azo dyes (red, black and orange II found in textile effluents by inactive mycelium of Cunninghamella elegans has been investigated. It was found that after 120 hours of contact the adsorption led to 70%, 85%, 93% and 88% removal of reactive orange II, reactive black, reactive red and a mixture of them, respectively. The mycelium surface was found to be selective towards the azo dyes in the following order: reactive red > reactive black > orange II. Dye removal from a mixture solution resulted in 48.4 mg/g retention by mycelium and indicated a competition amongst the dyes for the cellular surface. A Freundlich adsorption isotherm model exhibited a better fit, thus suggesting the presence of heterogeneous binding sites. Electrondense deposits observed on the mycelium ultrastructure suggest that the dyes are mainly retained under the cellular surface of the inactive biomass of C. elegans.

  18. Direct coupling of a genome-scale microbial in silico model and a groundwater reactive transport model

    International Nuclear Information System (INIS)

    Fang, Yilin; Scheibe, Timothy D.; Mahadevan, Radhakrishnan; Garg, Srinath; Long, Philip E.; Lovley, Derek R.

    2011-01-01

    The activity of microorganisms often plays an important role in dynamic natural attenuation or engineered bioremediation of subsurface contaminants, such as chlorinated solvents, metals, and radionuclides. To evaluate and/or design bioremediated systems, quantitative reactive transport models are needed. State-of-the-art reactive transport models often ignore the microbial effects or simulate the microbial effects with static growth yield and constant reaction rate parameters over simulated conditions, while in reality microorganisms can dynamically modify their functionality (such as utilization of alternative respiratory pathways) in response to spatial and temporal variations in environmental conditions. Constraint-based genome-scale microbial in silico models, using genomic data and multiple-pathway reaction networks, have been shown to be able to simulate transient metabolism of some well studied microorganisms and identify growth rate, substrate uptake rates, and byproduct rates under different growth conditions. These rates can be identified and used to replace specific microbially-mediated reaction rates in a reactive transport model using local geochemical conditions as constraints. We previously demonstrated the potential utility of integrating a constraint based microbial metabolism model with a reactive transport simulator as applied to bioremediation of uranium in groundwater. However, that work relied on an indirect coupling approach that was effective for initial demonstration but may not be extensible to more complex problems that are of significant interest (e.g., communities of microbial species, multiple constraining variables). Here, we extend that work by presenting and demonstrating a method of directly integrating a reactive transport model (FORTRAN code) with constraint-based in silico models solved with IBM ILOG CPLEX linear optimizer base system (C library). The models were integrated with BABEL, a language interoperability tool. The

  19. Direct coupling of a genome-scale microbial in silico model and a groundwater reactive transport model

    Science.gov (United States)

    Fang, Yilin; Scheibe, Timothy D.; Mahadevan, Radhakrishnan; Garg, Srinath; Long, Philip E.; Lovley, Derek R.

    2011-03-01

    The activity of microorganisms often plays an important role in dynamic natural attenuation or engineered bioremediation of subsurface contaminants, such as chlorinated solvents, metals, and radionuclides. To evaluate and/or design bioremediated systems, quantitative reactive transport models are needed. State-of-the-art reactive transport models often ignore the microbial effects or simulate the microbial effects with static growth yield and constant reaction rate parameters over simulated conditions, while in reality microorganisms can dynamically modify their functionality (such as utilization of alternative respiratory pathways) in response to spatial and temporal variations in environmental conditions. Constraint-based genome-scale microbial in silico models, using genomic data and multiple-pathway reaction networks, have been shown to be able to simulate transient metabolism of some well studied microorganisms and identify growth rate, substrate uptake rates, and byproduct rates under different growth conditions. These rates can be identified and used to replace specific microbially-mediated reaction rates in a reactive transport model using local geochemical conditions as constraints. We previously demonstrated the potential utility of integrating a constraint-based microbial metabolism model with a reactive transport simulator as applied to bioremediation of uranium in groundwater. However, that work relied on an indirect coupling approach that was effective for initial demonstration but may not be extensible to more complex problems that are of significant interest (e.g., communities of microbial species and multiple constraining variables). Here, we extend that work by presenting and demonstrating a method of directly integrating a reactive transport model (FORTRAN code) with constraint-based in silico models solved with IBM ILOG CPLEX linear optimizer base system (C library). The models were integrated with BABEL, a language interoperability tool. The

  20. Optimization Model for the Design of Multi-layered Permeable Reactive Barriers

    Science.gov (United States)

    Połoński, Mieczysław; Pawluk, Katarzyna; Rybka, Iwona

    2017-10-01

    Permeable reactive barriers (PRBs) are employed as in situ groundwater remediation technology. The installation of PRBs is usually a major investment, where one of the biggest cost drivers are material costs. PRBs are barriers against contaminants moving under the natural gradient, however not against groundwater contaminants. The most common construction of a PRB is a single barrier, but in the case of contaminant mixtures a multi-layered construction, i.e. a combination of different reactive materials and removal processes, is required. The most important parameters for PRB design are dimensions. The barrier must be long enough to treat the entire width of the plume (dimension perpendicular to groundwater flow) and should extend to and be keyed into an impermeable layer. The problem is to determine the optimal thickness of a PRB, which should provide a residence time appropriate for reducing the concentration of contaminants to the desired effluent concentration. In PRBs, design is accomplished using numerical methods or simulators, which are useful to predict the scenarios and evaluate the resulting groundwater flow systems to specific site conditions. On the other hand, numerical methods are complicated and may have significant errors if the discretization is too coarse or is incorrectly aligned. This paper deals with a simple, conceptual model of a one-approach optimization method for multi-layered PRB design. Based on literature and laboratory test results (residence time, density and hydraulic coefficient), a selection of layers of reactive materials was determined. Considering the lowest cost of the reactive materials, the required thicknesses of activated carbon, zeolite and zero valent iron were calculated using two different algorithms. The simple model may be used for preliminary barrier design and cost calculations. Using the optimization model in a preliminary design stage, it is possible to reject the PRB concept and avoid losing time for the

  1. Altered explorative strategies and reactive coping style in the FSL rat model of depression

    Directory of Open Access Journals (Sweden)

    Salvatore eMagara

    2015-04-01

    Full Text Available Modeling depression in animals is based on the observation of behaviors interpreted as analogue to human symptoms. Typical tests used in experimental depression research are designed to evoke an either-or outcome. It is known that explorative and coping strategies are relevant for depression, however these aspects are generally not considered in animal behavioral testing. Here we investigate the Flinders Sensitive Line (FSL, a rat model of depression, compared to the Sprague-Dawley (SD rat in three independent tests where the animals are allowed to express a more extensive behavioral repertoire. The multivariate concentric square field™ (MCSF and the novel cage tests evoke exploratory behaviors in a novel environment and the home cage change test evokes social behaviors in the re-establishment of a social hierarchy. In the MCSF test, FSL rats exhibited less exploratory drive and more risk-assessment behavior compared to SD rats. When re-exposed to the arena, FSL, but not SD rats, increased their exploratory behavior compared to the first trial and displayed risk-assessment behavior to the same extent as SD rats. Thus, the behavior of FSL rats was more similar to that of SDs when the rats were familiar with the arena. In the novel cage test FSL rats exhibited a reactive coping style, consistent with the reduced exploration observed in the MCSF. Reactive coping is associated with less aggressive behavior. Accordingly, FSL rats displayed less aggressive behavior in the home cage change test. Taken together, our data show that FSL rats express altered explorative behavior and reactive coping style. Reduced interest is a core symptom of depression, and individuals with a reactive coping style are more vulnerable to the disease. Our results support the use of FSL rats as an animal model of depression and increase our understanding of the FSL rat beyond the behavioral dimensions targeted by the traditional depression-related tests.

  2. Reactive Transport Modeling of Microbe-mediated Fe (II) Oxidation for Enhanced Oil Recovery

    Science.gov (United States)

    Surasani, V.; Li, L.

    2011-12-01

    Microbially Enhanced Oil Recovery (MEOR) aims to improve the recovery of entrapped heavy oil in depleted reservoirs using microbe-based technology. Reservoir ecosystems often contain diverse microbial communities those can interact with subsurface fluids and minerals through a network of nutrients and energy fluxes. Microbe-mediated reactions products include gases, biosurfactants, biopolymers those can alter the properties of oil and interfacial interactions between oil, brine, and rocks. In addition, the produced biomass and mineral precipitates can change the reservoir permeability profile and increase sweeping efficiency. Under subsurface conditions, the injection of nitrate and Fe (II) as the electron acceptor and donor allows bacteria to grow. The reaction products include minerals such as Fe(OH)3 and nitrogen containing gases. These reaction products can have large impact on oil and reservoir properties and can enhance the recovery of trapped oil. This work aims to understand the Fe(II) oxidation by nitrate under conditions relevant to MEOR. Reactive transport modeling is used to simulate the fluid flow, transport, and reactions involved in this process. Here we developed a complex reactive network for microbial mediated nitrate-dependent Fe (II) oxidation that involves both thermodynamic controlled aqueous reactions and kinetic controlled Fe (II) mineral reaction. Reactive transport modeling is used to understand and quantify the coupling between flow, transport, and reaction processes. Our results identify key parameter controls those are important for the alteration of permeability profile under field conditions.

  3. Pore-to-Darcy Scale Hybrid Multiscale Finite Volume Model for Reactive Flow and Transport

    Science.gov (United States)

    Barajas-Solano, D. A.; Tartakovsky, A. M.

    2016-12-01

    In the present work we develop a hybrid scheme for the coupling and temporal integration of grid-based, continuum models for pore-scale and Darcy-scale flow and reactive transport. The hybrid coupling strategy consists on applying Darcy-scale and pore-scale flow and reactive transport models over overlapping subdomains Ω C and Ω F, and enforcing continuity of state and fluxes by means of restriction and prolongation operations defined over the overlap subdomain Ω hs ≡ Ω C \\cap Ω F. For the pore-scale model, we use a Multiscale Finite Volume (MsFV) characterization of the pore-scale state in terms of Darcy-scale degrees of freedom and local functions defined as the solution of pore-scale problems. The hybrid MsFV coupling results in a local-global combination of effective mass balance relations for the Darcy-scale degrees of freedom and local problems for the pore-scale degrees of freedom that capture pore-scale behavior. Our scheme allows for the rapid coarsening of pore-scale models and the adaptive enrichment of Darcy-scale models with pore-scale information. Additionally, we propose a strategy for modeling the dynamics of the pore-scale solid-liquid boundary due to precipitation and dissolution phenomena, based on the Diffuse Domain method (DDM), which is incorporated into the MsFV approximation of pore-scale states. We apply the proposed hybrid scheme to a reactive flow and transport problem in porous media subject to heterogeneous reactions and the corresponding precipitation and dissolution phenomena.

  4. Stable isotope reactive transport modeling in water-rock interactions during CO2 injection

    Science.gov (United States)

    Hidalgo, Juan J.; Lagneau, Vincent; Agrinier, Pierre

    2010-05-01

    Stable isotopes can be of great usefulness in the characterization and monitoring of CO2 sequestration sites. Stable isotopes can be used to track the migration of the CO2 plume and identify leakage sources. Moreover, they provide unique information about the chemical reactions that take place on the CO2-water-rock system. However, there is a lack of appropriate tools that help modelers to incorporate stable isotope information into the flow and transport models used in CO2 sequestration problems. In this work, we present a numerical tool for modeling the transport of stable isotopes in groundwater reactive systems. The code is an extension of the groundwater single-phase flow and reactive transport code HYTEC [2]. HYTEC's transport module was modified to include element isotopes as separate species. This way, it is able to track isotope composition of the system by computing the mixing between the background water and the injected solution accounting for the dependency of diffusion on the isotope mass. The chemical module and database have been expanded to included isotopic exchange with minerals and the isotope fractionation associated with chemical reactions and mineral dissolution or precipitation. The performance of the code is illustrated through a series of column synthetic models. The code is also used to model the aqueous phase CO2 injection test carried out at the Lamont-Doherty Earth Observatory site (Palisades, New York, USA) [1]. References [1] N. Assayag, J. Matter, M. Ader, D. Goldberg, and P. Agrinier. Water-rock interactions during a CO2 injection field-test: Implications on host rock dissolution and alteration effects. Chemical Geology, 265(1-2):227-235, July 2009. [2] Jan van der Lee, Laurent De Windt, Vincent Lagneau, and Patrick Goblet. Module-oriented modeling of reactive transport with HYTEC. Computers & Geosciences, 29(3):265-275, April 2003.

  5. Computational Package for Copolymerization Reactivity Ratio Estimation: Improved Access to the Error-in-Variables-Model

    Directory of Open Access Journals (Sweden)

    Alison J. Scott

    2018-01-01

    Full Text Available The error-in-variables-model (EVM is the most statistically correct non-linear parameter estimation technique for reactivity ratio estimation. However, many polymer researchers are unaware of the advantages of EVM and therefore still choose to use rather erroneous or approximate methods. The procedure is straightforward but it is often avoided because it is seen as mathematically and computationally intensive. Therefore, the goal of this work is to make EVM more accessible to all researchers through a series of focused case studies. All analyses employ a MATLAB-based computational package for copolymerization reactivity ratio estimation. The basis of the package is previous work in our group over many years. This version is an improvement, as it ensures wider compatibility and enhanced flexibility with respect to copolymerization parameter estimation scenarios that can be considered.

  6. Latency of Herpes Simplex Virus in Absence of Neutralizing Antibody: Model for Reactivation

    Science.gov (United States)

    Sekizawa, Tsuyoshi; Openshaw, Harry; Wohlenberg, Charles; Notkins, Abner Louis

    1980-11-01

    Mice inoculated with herpes simplex virus (type 1) by the lip or corneal route and then passively immunized with rabbit antibody to herpes simplex virus developed a latent infection in the trigeminal ganglia within 96 hours. Neutralizing antibody to herpes simplex virus was cleared from the circulation and could not be detected in most of these mice after 2 months. Examination of ganglia from the antibody-negative mice revealed latent virus in over 90 percent of the animals, indicating that serum neutralizing antibody is not necessary to maintain the latent state. When the lips or corneas of these mice were traumatized, viral reactivation occurred in up to 90 percent of the mice, as demonstrated by the appearance of neutralizing antibody. This study provides a model for identifying factors that trigger viral reactivation.

  7. Reactive modelling of 1,2-DCA and DOC near the shoreline.

    Science.gov (United States)

    Colombani, N; Pantano, A; Mastrocicco, M; Petitta, M

    2014-11-15

    1,2-Dichloroethane (1,2-DCA) was found to be the most abundant compound among chlorinated hydrocarbons detected in a petrochemical plant in southern Italy. This site is located near the coastline, and it is set above an unconfined coastal aquifer, where seawater intrusion is present. The presence of organic and inorganic contaminants at this site has required the implementation of remediation strategies, consisting of pumping wells (hydraulic barrier) and a horizontal flow barrier. The purpose of this work was to assess the influence of salt water intrusion on the degradation rate of 1,2-DCA. This was done on a three-dimensional domain relative to a limited portion of a well characterized field site, accounting for density-dependent flow and reactive transport modelling of 1,2-DCA and Dissolved Organic Carbon (DOC). The modelling procedure was performed employing SEAWAT-4.0 and PHT3D, to reproduce the complex three-dimensional flow and transport domain. In order to determine the fate of 1,2-DCA, detailed field investigations provided intensive depth profile information. Different, kinetically controlled degradation rates were simulated to explain the observed, selective degradation of pollutants in groundwater. Calibration of the model was accomplished by comparison with the two different sets of measurements obtained from the MLS devices and from pumping wells. With the calibrated model, it was possible to distinguish between dispersive non-reactive processes and bacterially mediated reactions. In the non-reactive model, 1,2-DCA sorption was simulated using linear sorption coefficient determined with field data and 1,2-DCA degradation was simulated using a first order decay coefficient using literature data as initial guess. Finally, on the reactive transport model, where a two-step approach with partial equilibrium approach was implemented, the effects of neglecting the cation exchange capacity, omitting density-dependent flow, and refining the vertical

  8. A Dual Regime Reactive Transport Model for Simulation of High Level Waste Tank Closure Scenarios - 13375

    International Nuclear Information System (INIS)

    Sarkar, Sohini; Kosson, David S.; Brown, Kevin; Garrabrants, Andrew C.; Meeussen, Hans; Van der Sloot, Hans

    2013-01-01

    A numerical simulation framework is presented in this paper for estimating evolution of pH and release of major species from grout within high-level waste tanks after closure. This model was developed as part of the Cementitious Barriers Partnership. The reactive transport model consists of two parts - (1) transport of species, and (2) chemical reactions. The closure grout can be assumed to have varying extents of cracking and composition for performance assessment purposes. The partially or completely degraded grouted tank is idealized as a dual regime system comprising of a mobile region having solid materials with cracks and macro-pores, and an immobile/stagnant region having solid matrix with micropores. The transport profiles of the species are calculated by incorporating advection of species through the mobile region, diffusion of species through the immobile/stagnant region, and exchange of species between the mobile and immobile regions. A geochemical speciation code in conjunction with the pH dependent test data for a grout material is used to obtain a mineral set that best describes the trends in the test data of the major species. The dual regime reactive transport model predictions are compared with the release data from an up-flow column percolation test. The coupled model is then used to assess effects of crack state of the structure, rate and composition of the infiltrating water on the pH evolution at the grout-waste interface. The coupled reactive transport model developed in this work can be used as part of the performance assessment process for evaluating potential risks from leaching of a cracked tank containing elements of human health and environmental concern. (authors)

  9. Reactive Safety

    Directory of Open Access Journals (Sweden)

    Rüdiger Ehlers

    2011-06-01

    Full Text Available The distinction between safety and liveness properties is a fundamental classification with immediate implications on the feasibility and complexity of various monitoring, model checking, and synthesis problems. In this paper, we revisit the notion of safety for reactive systems, i.e., for systems whose behavior is characterized by the interplay of uncontrolled environment inputs and controlled system outputs. We show that reactive safety is a strictly larger class of properties than standard safety. We provide algorithms for checking if a property, given as a temporal formula or as a word or tree automaton, is a reactive safety property and for translating such properties into safety automata. Based on this construction, the standard verification and synthesis algorithms for safety properties immediately extend to the larger class of reactive safety.

  10. A Numerical Hydro-Chemo-Mechanical Model for Fault Activation under Reactive Fluid Flow

    Science.gov (United States)

    Pouya, A.; Tounsi, H.; Rohmer, J.

    2015-12-01

    The migration of CO2-rich fluid in fractured rock masses can cause processes such as mineral dissolution and precipitation, chemically induced weakening, which can affect the long-term mechanical and transport properties of the rock mass as well as the stability of fault systems. Some numerical approaches are already available in the literature for modelling the dissolution/precipitation phenomena in fractures (e.g. Yasuhara & Elsworth 2007) as well as subcritical crack propagation (e.g. Park et al. 2007). Generally, the dissolution is supposed to increase the rock porosity and, in this way, decrease the rock strength. Some experimental data are available for the variation of rock strength and stiffness parameters with the porosity and so as a consequence of dissolution process (Bemer et al. 2004). Also the effect of chemical processes on the mechanical stability has been studied and modelled numerically in the framework of continuum materials and the context, in particular, of weathering in underground galleries (Ghabezloo & Pouya 2006). In the context of fault systems, a complete numerical modelling of the stability evolution with the flow of a reactive fluid has not yet been done. In this paper we present a simplified, but complete, set of equations for a whole system of coupled hydro-chemo-mechanical process of reactive fluid flow inside a fault. These equations have been implemented in Porofis, a FEM numerical code specially conceived for HCM processes in porous fractured media. We show how this numerical method allows to model the coupled HCM processes in the fault and the evolution of the mechanical stability in presence of in situ stresses and reactive fluid flow.

  11. Multi-scales modeling of reactive transport mechanisms. Impact on petrophysical properties during CO2 storage

    International Nuclear Information System (INIS)

    Varloteaux, C.

    2012-01-01

    The geo-sequestration of carbon dioxide (CO 2 ) is an attractive option to reduce the emission of greenhouse gases. Within carbonate reservoirs, acidification of brine in place can occur during CO 2 injection. This acidification leads to mineral dissolution which can modify the transport properties of a solute in porous media. The aim of this study is to quantify the impact of reactive transport on a solute distribution and on the structural modification induced by the reaction from the pore to the reservoir scale. This study is focused on reactive transport problem in the case of single phase flow in the limit of long time. To do so, we used a multi-scale up-scaling method that takes into account (i) the local scale, where flow, reaction and transport are known; (ii) the pore scale, where the reactive transport is addressed by using averaged formulation of the local equations; (iii) the Darcy scale (also called core scale), where the structure of the rock is taken into account by using a three-dimensions network of pore-bodies connected by pore-throats; and (iv) the reservoir scale, where physical phenomenon, within each cell of the reservoir model, are taken into account by introducing macroscopic coefficients deduced from the study of these phenomenon at the Darcy scale, such as the permeability, the apparent reaction rate, the solute apparent velocity and dispersion. (author)

  12. Elucidating reactivity regimes in cyclopentane oxidation: Jet stirred reactor experiments, computational chemistry, and kinetic modeling

    KAUST Repository

    Rachidi, Mariam El

    2016-06-23

    This study is concerned with the identification and quantification of species generated during the combustion of cyclopentane in a jet stirred reactor (JSR). Experiments were carried out for temperatures between 740 and 1250K, equivalence ratios from 0.5 to 3.0, and at an operating pressure of 10atm. The fuel concentration was kept at 0.1% and the residence time of the fuel/O/N mixture was maintained at 0.7s. The reactant, product, and intermediate species concentration profiles were measured using gas chromatography and Fourier transform infrared spectroscopy. The concentration profiles of cyclopentane indicate inhibition of reactivity between 850-1000K for ϕ = 2.0 and ϕ = 3.0. This behavior is interesting, as it has not been observed previously for other fuel molecules, cyclic or non-cyclic. A kinetic model including both low- and high-temperature reaction pathways was developed and used to simulate the JSR experiments. The pressure-dependent rate coefficients of all relevant reactions lying on the PES of cyclopentyl+O, as well as the C-C and C-H scission reactions of the cyclopentyl radical were calculated at the UCCSD(T)-F12b/cc-pVTZ-F12//M06-2X/6-311++G(d,p) level of theory. The simulations reproduced the unique reactivity trend of cyclopentane and the measured concentration profiles of intermediate and product species. Sensitivity and reaction path analyses indicate that this reactivity trend may be attributed to differences in the reactivity of allyl radical at different conditions, and it is highly sensitive to the C-C/C-H scission branching ratio of the cyclopentyl radical decomposition.

  13. Models of WO x films growth during pulsed laser deposition at elevated pressures of reactive gas

    Science.gov (United States)

    Gnedovets, A. G.; Fominski, V. Y.; Nevolin, V. N.; Romanov, R. I.; Fominski, D. V.; Soloviev, A. A.

    2017-12-01

    The films of tungsten oxides were prepared by pulsed laser ablation of W target in a reactive gas atmosphere (air of laboratory humidity). Optical analysis and ion signal measurements for the laser plume allowed to recognise a threshold gas pressure that suppresses the deposition of non-scattered atomic flux from the plume. When the pressure exceeds about 40 Pa, the films grow due to the deposition of species that could be formed in collisions of W atoms with reactive molecules (e.g., O2). Kinetic Monte Carlo method was used for modelling film growth. Comparison of the model structures with the experimentally prepared films has shown that the growth mechanism of ballistic deposition at a pressure of 40 Pa could be changed on the diffusion limited aggregation at a pressure of ~100 Pa. Thus, a cauliflower structure of the film transformed to a web-like structure. For good correlation of experimental and model structures of WO x , a dimension of structural elements in the model should coincide with W-O cluster size.

  14. Reactive Transport Models with Geomechanics to Mitigate Risks of CO2 Utilization and Storage

    Energy Technology Data Exchange (ETDEWEB)

    Deo, Milind [Univ. of Utah, Salt Lake City, UT (United States); Huang, Hai [Univ. of Utah, Salt Lake City, UT (United States); Kweon, Hyukmin [Univ. of Utah, Salt Lake City, UT (United States); Guo, Luanjing [Univ. of Utah, Salt Lake City, UT (United States)

    2016-03-28

    Reactivity of carbon dioxide (CO2), rocks and brine is important in a number of practical situations in carbon dioxide sequestration. Injectivity of CO2 will be affected by near wellbore dissolution or precipitation. Natural fractures or faults containing specific minerals may reactivate leading to induced seismicity. In this project, we first examined if the reactions between CO2, brine and rocks affect the nature of the porous medium and properties including petrophysical properties in the timeframe of the injection operations. This was done by carrying out experiments at sequestration conditions (2000 psi for corefloods and 2400 psi for batch experiments, and 600°C) with three different types of rocks – sandstone, limestone and dolomite. Experiments were performed in batch mode and corefloods were conducted over a two-week period. Batch experiments were performed with samples of differing surface area to understand the impact of surface area on overall reaction rates. Toughreact, a reactive transport model was used to interpret and understand the experimental results. The role of iron in dissolution and precipitation reactions was observed to be significant. Iron containing minerals – siderite and ankerite dissolved resulting in changes in porosity and permeability. Corefloods and batch experiments revealed similar patterns. With the right cationic balance, there is a possibility of precipitation of iron bearing carbonates. The results indicate that during injection operations mineralogical changes may lead to injectivity enhancements near the wellbore and petrophysical changes elsewhere in the system. Limestone and dolomite cores showed consistent dissolution at the entrance of the core. The dissolution led to formation of wormholes and interconnected dissolution zones. Results indicate that near wellbore dissolution in these rock-types may lead to rock failure. Micro-CT images of the cores before and after the experiments

  15. Mechanistic modeling of reactive soil nitrogen emissions across agricultural management practices

    Science.gov (United States)

    Rasool, Q. Z.; Miller, D. J.; Bash, J. O.; Venterea, R. T.; Cooter, E. J.; Hastings, M. G.; Cohan, D. S.

    2017-12-01

    The global reactive nitrogen (N) budget has increased by a factor of 2-3 from pre-industrial levels. This increase is especially pronounced in highly N fertilized agricultural regions in summer. The reactive N emissions from soil to atmosphere can be in reduced (NH3) or oxidized (NO, HONO, N2O) forms, depending on complex biogeochemical transformations of soil N reservoirs. Air quality models like CMAQ typically neglect soil emissions of HONO and N2O. Previously, soil NO emissions estimated by models like CMAQ remained parametric and inconsistent with soil NH3 emissions. Thus, there is a need to more mechanistically and consistently represent the soil N processes that lead to reactive N emissions to the atmosphere. Our updated approach estimates soil NO, HONO and N2O emissions by incorporating detailed agricultural fertilizer inputs from EPIC, and CMAQ-modeled N deposition, into the soil N pool. EPIC addresses the nitrification, denitrification and volatilization rates along with soil N pools for agricultural soils. Suitable updates to account for factors like nitrite (NO2-) accumulation not addressed in EPIC, will also be made. The NO and N2O emissions from nitrification and denitrification are computed mechanistically using the N sub-model of DAYCENT. These mechanistic definitions use soil water content, temperature, NH4+ and NO3- concentrations, gas diffusivity and labile C availability as dependent parameters at various soil layers. Soil HONO emissions found to be most probable under high NO2- availability will be based on observed ratios of HONO to NO emissions under different soil moistures, pH and soil types. The updated scheme will utilize field-specific soil properties and N inputs across differing manure management practices such as tillage. Comparison of the modeled soil NO emission rates from the new mechanistic and existing schemes against field measurements will be discussed. Our updated framework will help to predict the diurnal and daily variability

  16. Reactive transport modeling at uranium in situ recovery sites: uncertainties in uranium sorption on iron hydroxides

    Science.gov (United States)

    Johnson, Raymond H.; Tutu, Hlanganani; Brown, Adrian; Figueroa, Linda; Wolkersdorfer, Christian

    2013-01-01

    Geochemical changes that can occur down gradient from uranium in situ recovery (ISR) sites are important for various stakeholders to understand when evaluating potential effects on surrounding groundwater quality. If down gradient solid-phase material consists of sandstone with iron hydroxide coatings (no pyrite or organic carbon), sorption of uranium on iron hydroxides can control uranium mobility. Using one-dimensional reactive transport models with PHREEQC, two different geochemical databases, and various geochemical parameters, the uncertainties in uranium sorption on iron hydroxides are evaluated, because these oxidized zones create a greater risk for future uranium transport than fully reduced zones where uranium generally precipitates.

  17. Atmosphere Clouds Model Algorithm for Solving Optimal Reactive Power Dispatch Problem

    Directory of Open Access Journals (Sweden)

    Lenin Kanagasabai

    2014-04-01

    Full Text Available In this paper, a new method, called Atmosphere Clouds Model (ACM algorithm, used for solving optimal reactive power dispatch problem. ACM stochastic optimization algorithm stimulated from the behavior of cloud in the natural earth. ACM replicate the generation behavior, shift behavior and extend behavior of cloud. The projected (ACM algorithm has been tested on standard IEEE 30 bus test system and simulation results shows clearly about the superior performance of the proposed algorithm in plummeting the real power loss. Normal 0 false false false EN-IN X-NONE X-NONE

  18. Reactive Burn Model Calibration for PETN Using Ultra-High-Speed Phase Contrast Imaging

    Science.gov (United States)

    Johnson, Carl; Ramos, Kyle; Bolme, Cindy; Sanchez, Nathaniel; Barber, John; Montgomery, David

    2017-06-01

    A 1D reactive burn model (RBM) calibration for a plastic bonded high explosive (HE) requires run-to-detonation data. In PETN (pentaerythritol tetranitrate, 1.65 g/cc) the shock to detonation transition (SDT) is on the order of a few millimeters. This rapid SDT imposes experimental length scales that preclude application of traditional calibration methods such as embedded electromagnetic gauge methods (EEGM) which are very effective when used to study 10 - 20 mm thick HE specimens. In recent work at Argonne National Laboratory's Advanced Photon Source we have obtained run-to-detonation data in PETN using ultra-high-speed dynamic phase contrast imaging (PCI). A reactive burn model calibration valid for 1D shock waves is obtained using density profiles spanning the transition to detonation as opposed to particle velocity profiles from EEGM. Particle swarm optimization (PSO) methods were used to operate the LANL hydrocode FLAG iteratively to refine SURF RBM parameters until a suitable parameter set attained. These methods will be presented along with model validation simulations. The novel method described is generally applicable to `sensitive' energetic materials particularly those with areal densities amenable to radiography.

  19. Reactive transport modeling of subsurface arsenic removal systems in rural Bangladesh.

    Science.gov (United States)

    Rahman, M M; Bakker, M; Patty, C H L; Hassan, Z; Röling, W F M; Ahmed, K M; van Breukelen, B M

    2015-12-15

    Subsurface Arsenic Removal (SAR) is a technique for in-situ removal of arsenic from groundwater. Extracted groundwater is aerated and re-injected into an anoxic aquifer, where the oxygen in the injected water reacts with ferrous iron in the aquifer to form hydrous ferric oxide (HFO). Subsequent extraction of groundwater contains temporarily lower As concentrations, because As sorbs onto the HFO. Injection, storage, and extraction together is called a cycle. A reactive transport model (RTM) was developed in PHREEQC to determine the hydrogeochemical processes responsible for As (im)mobilization during experimental SAR operation performed in Bangladesh. Oxidation of Fe(II) and As(III) were modeled using kinetic-rate expressions. Cation exchange, precipitation of HFO, and surface complexation, were modeled as equilibrium processes. A best set of surface complexation reactions and corresponding equilibrium constants was adopted from previous studies to simulate all 20 cycles of a SAR experiment. The model gives a reasonable match with observed concentrations of different elements in the extracted water (e.g., the r(2) value of As was 0.59 or higher). As concentrations in the extracted water are governed by four major processes. First, As concentration decreases in response to the elevated pH of injection water and likewise increases when native neutral pH groundwater flows in. Second, the sorption capacity for As increases due to the gradual buildup of HFO. Third, As sorption is enhanced by preferential removal of As(V). Fourth, competitive sorption of Si limits the capacity of freshly precipitated HFO for As sorption. Transferability of the developed reactive transport model was demonstrated through successful application of the model, without further calibration, to two additional SAR sites in Bangladesh. This gives confidence that the model could be useful to assess potential SAR performance at locations in Bangladesh based on local hydrogeochemical conditions

  20. Kinetic parameter estimation in N. europaea biofilms using a 2-D reactive transport model.

    Science.gov (United States)

    Lauchnor, Ellen G; Semprini, Lewis; Wood, Brian D

    2015-06-01

    Biofilms of the ammonia oxidizing bacterium Nitrosomonas europaea were cultivated to study microbial processes associated with ammonia oxidation in pure culture. We explored the hypothesis that the kinetic parameters of ammonia oxidation in N. europaea biofilms were in the range of those determined with batch suspended cells. Oxygen and pH microelectrodes were used to measure dissolved oxygen (DO) concentrations and pH above and inside biofilms and reactive transport modeling was performed to simulate the measured DO and pH profiles. A two dimensional (2-D) model was used to simulate advection parallel to the biofilm surface and diffusion through the overlying fluid while reaction and diffusion were simulated in the biofilm. Three experimental studies of microsensor measurements were performed with biofilms: i) NH3 concentrations near the Ksn value of 40 μM determined in suspended cell tests ii) Limited buffering capacity which resulted in a pH gradient within the biofilms and iii) NH3 concentrations well below the Ksn value. Very good fits to the DO concentration profiles both in the fluid above and in the biofilms were achieved using the 2-D model. The modeling study revealed that the half-saturation coefficient for NH3 in N. europaea biofilms was close to the value measured in suspended cells. However, the third study of biofilms with low availability of NH3 deviated from the model prediction. The model also predicted shifts in the DO profiles and the gradient in pH that resulted for the case of limited buffering capacity. The results illustrate the importance of incorporating both key transport and chemical processes in a biofilm reactive transport model. © 2014 Wiley Periodicals, Inc.

  1. Three-dimensional model for multi-component reactive transport with variable density groundwater flow

    Science.gov (United States)

    Mao, X.; Prommer, H.; Barry, D.A.; Langevin, C.D.; Panteleit, B.; Li, L.

    2006-01-01

    PHWAT is a new model that couples a geochemical reaction model (PHREEQC-2) with a density-dependent groundwater flow and solute transport model (SEAWAT) using the split-operator approach. PHWAT was developed to simulate multi-component reactive transport in variable density groundwater flow. Fluid density in PHWAT depends not on only the concentration of a single species as in SEAWAT, but also the concentrations of other dissolved chemicals that can be subject to reactive processes. Simulation results of PHWAT and PHREEQC-2 were compared in their predictions of effluent concentration from a column experiment. Both models produced identical results, showing that PHWAT has correctly coupled the sub-packages. PHWAT was then applied to the simulation of a tank experiment in which seawater intrusion was accompanied by cation exchange. The density dependence of the intrusion and the snow-plough effect in the breakthrough curves were reflected in the model simulations, which were in good agreement with the measured breakthrough data. Comparison simulations that, in turn, excluded density effects and reactions allowed us to quantify the marked effect of ignoring these processes. Next, we explored numerical issues involved in the practical application of PHWAT using the example of a dense plume flowing into a tank containing fresh water. It was shown that PHWAT could model physically unstable flow and that numerical instabilities were suppressed. Physical instability developed in the model in accordance with the increase of the modified Rayleigh number for density-dependent flow, in agreement with previous research. ?? 2004 Elsevier Ltd. All rights reserved.

  2. Integrating surrogate models into subsurface simulation framework allows computation of complex reactive transport scenarios

    Science.gov (United States)

    De Lucia, Marco; Kempka, Thomas; Jatnieks, Janis; Kühn, Michael

    2017-04-01

    Reactive transport simulations - where geochemical reactions are coupled with hydrodynamic transport of reactants - are extremely time consuming and suffer from significant numerical issues. Given the high uncertainties inherently associated with the geochemical models, which also constitute the major computational bottleneck, such requirements may seem inappropriate and probably constitute the main limitation for their wide application. A promising way to ease and speed-up such coupled simulations is achievable employing statistical surrogates instead of "full-physics" geochemical models [1]. Data-driven surrogates are reduced models obtained on a set of pre-calculated "full physics" simulations, capturing their principal features while being extremely fast to compute. Model reduction of course comes at price of a precision loss; however, this appears justified in presence of large uncertainties regarding the parametrization of geochemical processes. This contribution illustrates the integration of surrogates into the flexible simulation framework currently being developed by the authors' research group [2]. The high level language of choice for obtaining and dealing with surrogate models is R, which profits from state-of-the-art methods for statistical analysis of large simulations ensembles. A stand-alone advective mass transport module was furthermore developed in order to add such capability to any multiphase finite volume hydrodynamic simulator within the simulation framework. We present 2D and 3D case studies benchmarking the performance of surrogates and "full physics" chemistry in scenarios pertaining the assessment of geological subsurface utilization. [1] Jatnieks, J., De Lucia, M., Dransch, D., Sips, M.: "Data-driven surrogate model approach for improving the performance of reactive transport simulations.", Energy Procedia 97, 2016, p. 447-453. [2] Kempka, T., Nakaten, B., De Lucia, M., Nakaten, N., Otto, C., Pohl, M., Chabab [Tillner], E., Kühn, M

  3. Geophysical monitoring and reactive transport modeling of ureolytically-driven calcium carbonate precipitation

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Y.; Ajo-Franklin, J.B.; Spycher, N.; Hubbard, S.S.; Zhang, G.; Williams, K.H.; Taylor, J.; Fujita, Y.; Smith, R.

    2011-07-15

    Ureolytically-driven calcium carbonate precipitation is the basis for a promising in-situ remediation method for sequestration of divalent radionuclide and trace metal ions. It has also been proposed for use in geotechnical engineering for soil strengthening applications. Monitoring the occurrence, spatial distribution, and temporal evolution of calcium carbonate precipitation in the subsurface is critical for evaluating the performance of this technology and for developing the predictive models needed for engineering application. In this study, we conducted laboratory column experiments using natural sediment and groundwater to evaluate the utility of geophysical (complex resistivity and seismic) sensing methods, dynamic synchrotron x-ray computed tomography (micro-CT), and reactive transport modeling for tracking ureolytically-driven calcium carbonate precipitation processes under site relevant conditions. Reactive transport modeling with TOUGHREACT successfully simulated the changes of the major chemical components during urea hydrolysis. Even at the relatively low level of urea hydrolysis observed in the experiments, the simulations predicted an enhanced calcium carbonate precipitation rate that was 3-4 times greater than the baseline level. Reactive transport modeling results, geophysical monitoring data and micro-CT imaging correlated well with reaction processes validated by geochemical data. In particular, increases in ionic strength of the pore fluid during urea hydrolysis predicted by geochemical modeling were successfully captured by electrical conductivity measurements and confirmed by geochemical data. The low level of urea hydrolysis and calcium carbonate precipitation suggested by the model and geochemical data was corroborated by minor changes in seismic P-wave velocity measurements and micro-CT imaging; the latter provided direct evidence of sparsely distributed calcium carbonate precipitation. Ion exchange processes promoted through NH{sub 4}{sup

  4. Geophysical monitoring and reactive transport modeling of ureolytically-driven calcium carbonate precipitation

    Directory of Open Access Journals (Sweden)

    Taylor Joanna

    2011-09-01

    Full Text Available Abstract Ureolytically-driven calcium carbonate precipitation is the basis for a promising in-situ remediation method for sequestration of divalent radionuclide and trace metal ions. It has also been proposed for use in geotechnical engineering for soil strengthening applications. Monitoring the occurrence, spatial distribution, and temporal evolution of calcium carbonate precipitation in the subsurface is critical for evaluating the performance of this technology and for developing the predictive models needed for engineering application. In this study, we conducted laboratory column experiments using natural sediment and groundwater to evaluate the utility of geophysical (complex resistivity and seismic sensing methods, dynamic synchrotron x-ray computed tomography (micro-CT, and reactive transport modeling for tracking ureolytically-driven calcium carbonate precipitation processes under site relevant conditions. Reactive transport modeling with TOUGHREACT successfully simulated the changes of the major chemical components during urea hydrolysis. Even at the relatively low level of urea hydrolysis observed in the experiments, the simulations predicted an enhanced calcium carbonate precipitation rate that was 3-4 times greater than the baseline level. Reactive transport modeling results, geophysical monitoring data and micro-CT imaging correlated well with reaction processes validated by geochemical data. In particular, increases in ionic strength of the pore fluid during urea hydrolysis predicted by geochemical modeling were successfully captured by electrical conductivity measurements and confirmed by geochemical data. The low level of urea hydrolysis and calcium carbonate precipitation suggested by the model and geochemical data was corroborated by minor changes in seismic P-wave velocity measurements and micro-CT imaging; the latter provided direct evidence of sparsely distributed calcium carbonate precipitation. Ion exchange processes

  5. A Mouse Model of Latent Tuberculosis Infection to Study Intervention Strategies to Prevent Reactivation.

    Directory of Open Access Journals (Sweden)

    Andreas Kupz

    Full Text Available Infection with Mycobacterium tuberculosis (Mtb is the leading cause of death in human immunodeficiency virus (HIV+ individuals, particularly in Sub-Saharan Africa. Management of this deadly co-infection is a significant global health challenge that is exacerbated by the lack of efficient vaccines against both Mtb and HIV, as well as the lack of reliable and robust animal models for Mtb/HIV co-infection. Here we describe a tractable and reproducible mouse model to study the reactivation dynamics of latent Mtb infection following the loss of CD4+ T cells as it occurs in HIV-co-infected individuals. Whereas intradermally (i.d. infected C57BL/6 mice contained Mtb within the local draining lymph nodes, depletion of CD4+ cells led to progressive systemic spread of the bacteria and induction of lung pathology. To interrogate whether reactivation of Mtb after CD4+ T cell depletion can be reversed, we employed interleukin (IL-2/anti-IL-2 complex-mediated cell boost approaches. Although populations of non-CD4 lymphocytes, such as CD8+ memory T cells, natural killer (NK cells and double-negative (DN T cells significantly expanded after IL-2/anti-IL-2 complex treatment, progressive development of bacteremia and pathologic lung alterations could not be prevented. These data suggest that the failure to reverse Mtb reactivation is likely not due to anergy of the expanded cell subsets and rather indicates a limited potential for IL-2-complex-based therapies in the management of Mtb/HIV co-infection.

  6. A Mouse Model of Latent Tuberculosis Infection to Study Intervention Strategies to Prevent Reactivation.

    Science.gov (United States)

    Kupz, Andreas; Zedler, Ulrike; Stäber, Manuela; Kaufmann, Stefan H E

    2016-01-01

    Infection with Mycobacterium tuberculosis (Mtb) is the leading cause of death in human immunodeficiency virus (HIV)+ individuals, particularly in Sub-Saharan Africa. Management of this deadly co-infection is a significant global health challenge that is exacerbated by the lack of efficient vaccines against both Mtb and HIV, as well as the lack of reliable and robust animal models for Mtb/HIV co-infection. Here we describe a tractable and reproducible mouse model to study the reactivation dynamics of latent Mtb infection following the loss of CD4+ T cells as it occurs in HIV-co-infected individuals. Whereas intradermally (i.d.) infected C57BL/6 mice contained Mtb within the local draining lymph nodes, depletion of CD4+ cells led to progressive systemic spread of the bacteria and induction of lung pathology. To interrogate whether reactivation of Mtb after CD4+ T cell depletion can be reversed, we employed interleukin (IL)-2/anti-IL-2 complex-mediated cell boost approaches. Although populations of non-CD4 lymphocytes, such as CD8+ memory T cells, natural killer (NK) cells and double-negative (DN) T cells significantly expanded after IL-2/anti-IL-2 complex treatment, progressive development of bacteremia and pathologic lung alterations could not be prevented. These data suggest that the failure to reverse Mtb reactivation is likely not due to anergy of the expanded cell subsets and rather indicates a limited potential for IL-2-complex-based therapies in the management of Mtb/HIV co-infection.

  7. Dynamics of HIV latency and reactivation in a primary CD4+ T cell model.

    Directory of Open Access Journals (Sweden)

    Pejman Mohammadi

    2014-05-01

    Full Text Available HIV latency is a major obstacle to curing infection. Current strategies to eradicate HIV aim at increasing transcription of the latent provirus. In the present study we observed that latently infected CD4+ T cells from HIV-infected individuals failed to produce viral particles upon ex vivo exposure to SAHA (vorinostat, despite effective inhibition of histone deacetylases. To identify steps that were not susceptible to the action of SAHA or other latency reverting agents, we used a primary CD4+ T cell model, joint host and viral RNA sequencing, and a viral-encoded reporter. This model served to investigate the characteristics of latently infected cells, the dynamics of HIV latency, and the process of reactivation induced by various stimuli. During latency, we observed persistence of viral transcripts but only limited viral translation. Similarly, the reactivating agents SAHA and disulfiram successfully increased viral transcription, but failed to effectively enhance viral translation, mirroring the ex vivo data. This study highlights the importance of post-transcriptional blocks as one mechanism leading to HIV latency that needs to be relieved in order to purge the viral reservoir.

  8. Modeling and analysis of time-dependent processes in a chemically reactive mixture

    Science.gov (United States)

    Ramos, M. P.; Ribeiro, C.; Soares, A. J.

    2018-01-01

    In this paper, we study the propagation of sound waves and the dynamics of local wave disturbances induced by spontaneous internal fluctuations in a reactive mixture. We consider a non-diffusive, non-heat conducting and non-viscous mixture described by an Eulerian set of evolution equations. The model is derived from the kinetic theory in a hydrodynamic regime of a fast chemical reaction. The reactive source terms are explicitly computed from the kinetic theory and are built in the model in a proper way. For both time-dependent problems, we first derive the appropriate dispersion relation, which retains the main effects of the chemical process, and then investigate the influence of the chemical reaction on the properties of interest in the problems studied here. We complete our study by developing a rather detailed analysis using the Hydrogen-Chlorine system as reference. Several numerical computations are included illustrating the behavior of the phase velocity and attenuation coefficient in a low-frequency regime and describing the spectrum of the eigenmodes in the small wavenumber limit.

  9. Experimental and theoretical model of reactivity and vibrational detection modes of triacetone triperoxide (TATP) and homologues

    Science.gov (United States)

    Pacheco-Londono, Leonardo C.; Primera-Pedrozo, Oliva M.; Hernandez-Rivera, Samuel P.

    2004-12-01

    Fully optimized molecular geometry, parameters of reactivity and vibrational spectra of triacetone triperoxide (TATP) and homologue organic peroxides were calculated using B3LYP/6-31G(d,p) method within the Density Functional Theory formalism. Infrared and Raman Spectroscopy were utilized to obtain vibrational spectra of the energetic compound. The model consists in the relation found between the Raman Shift location of the important symmetric stretch ν(O-O) of the organic peroxides and the reactivity of the organic peroxides. A good correlation between the band location in the series studied and the x-y plane polarizability component and the ionization energy was found. Gas phase IR absorption of TATP in air was used for developing stand-off detection schemes of the important organic peroxide in air. The sublimation properties of TATP were measured using two methods: Grazing Angle Probe-Fiber Coupled FTIR and gravimetric on stainless steel surfaces. Sublimation rates, loading concentration values and absorbance band areas were measured and modeled using the persistent IR vibrational signature of the ν(C-O) mode.

  10. Variably Saturated Flow and Multicomponent Biogeochemical Reactive Transport Modeling of a Uranium Bioremediation Field Experiment

    International Nuclear Information System (INIS)

    Yabusaki, Steven B.; Fang, Yilin; Williams, Kenneth H.; Murray, Christopher J.; Ward, Anderson L.; Dayvault, Richard; Waichler, Scott R.; Newcomer, Darrell R.; Spane, Frank A.; Long, Philip E.

    2011-01-01

    Field experiments at a former uranium mill tailings site have identified the potential for stimulating indigenous bacteria to catalyze the conversion of aqueous uranium in the +6 oxidation state to immobile solid-associated uranium in the +4 oxidation state. This effectively removes uranium from solution resulting in groundwater concentrations below actionable standards. Three-dimensional, coupled variably-saturated flow and biogeochemical reactive transport modeling of a 2008 in situ uranium bioremediation field experiment is used to better understand the interplay of transport rates and biogeochemical reaction rates that determine the location and magnitude of key reaction products. A comprehensive reaction network, developed largely through previous 1-D modeling studies, was used to simulate the impacts on uranium behavior of pulsed acetate amendment, seasonal water table variation, spatially-variable physical (hydraulic conductivity, porosity) and geochemical (reactive surface area) material properties. A principal challenge is the mechanistic representation of biologically-mediated terminal electron acceptor process (TEAP) reactions whose products significantly alter geochemical controls on uranium mobility through increases in pH, alkalinity, exchangeable cations, and highly reactive reduction products. In general, these simulations of the 2008 Big Rusty acetate biostimulation field experiment in Rifle, Colorado confirmed previously identified behaviors including (1) initial dominance by iron reducing bacteria that concomitantly reduce aqueous U(VI), (2) sulfate reducing bacteria that become dominant after ∼30 days and outcompete iron reducers for the acetate electron donor, (3) continuing iron-reducer activity and U(VI) bioreduction during dominantly sulfate reducing conditions, and (4) lower apparent U(VI) removal from groundwater during dominantly sulfate reducing conditions. New knowledge on simultaneously active metal and sulfate reducers has been

  11. Final Report Coupling in silico microbial models with reactive transport models to predict the fate of contaminants in the subsurface.

    Energy Technology Data Exchange (ETDEWEB)

    Lovley, Derek R.

    2012-10-31

    This project successfully accomplished its goal of coupling genome-scale metabolic models with hydrological and geochemical models to predict the activity of subsurface microorganisms during uranium bioremediation. Furthermore, it was demonstrated how this modeling approach can be used to develop new strategies to optimize bioremediation. The approach of coupling genome-scale metabolic models with reactive transport modeling is now well enough established that it has been adopted by other DOE investigators studying uranium bioremediation. Furthermore, the basic principles developed during our studies will be applicable to much broader investigations of microbial activities, not only for other types of bioremediation, but microbial metabolism in diversity of environments. This approach has the potential to make an important contribution to predicting the impact of environmental perturbations on the cycling of carbon and other biogeochemical cycles.

  12. Reactions of benzene oxide, a reactive metabolite of benzene, with model nucleophiles and DNA.

    Science.gov (United States)

    Míčová, Kateřina; Linhart, Igor

    2012-10-01

    1. Reactivity of benzene oxide (BO), a reactive metabolite of benzene, was studied in model reactions with biologically relevant S- and N-nucleophiles by LC-ESI-MS. 2. Reaction with N-acetylcysteine (NAC) in aqueous buffer solutions gave N-acetyl-S-(6-hydroxycyclohexa-2,4-dien-1-yl)cysteine (pre-phenylmercapturic acid, PPhMA), which was easily dehydrated in acidic solutions to phenylmercapturic acid (PhMA). The yield of PPhMA + PhMA increased exponentially with pH up to 11% in the pH range from 5.5 to 11.4. 3. Primary 6-hydroxycyclohexa-2,4-dien-1-yl (HC) adducts were detected also in reactions of purine nucleosides and nucleotides under physiological conditions. After a vigorous acidic hydrolysis, all HC adducts were converted to corresponding phenyl purines, which were identified as 7-phenylguanine (7-PhG), 3-phenyladenine (3-PhA) and N(6)-phenyladenine (6-PhA). The yield of 7-PhG amounted to 14 ± 5 and 16 ± 7 ppm for 2'-deoxyguanosine and 2'-deoxyguanosine-5'-monophosphate, respectively, that of 6-PhA was 500 ± 70 and 455 ± 75 ppm with 2'-deoxyadenosine and 2'-deoxyadenosine-5'-phosphate, respectively, with only traces of 3-PhA. 4. Reactions with the DNA followed by acidic hydrolysis yielded 26 ± 11 ppm (mean ± SD; n = 9) of 7-PhG as the sole adduct detected. 5. In contrast to the reactions with S-nucleophiles, the reactivity of BO with nucleophilic sites in the DNA is very low and can therefore hardly account for a significant DNA damage caused by benzene.

  13. On the in-vivo photochemical rate parameters for PDT reactive oxygen species modeling

    Science.gov (United States)

    Kim, Michele M.; Ghogare, Ashwini A.; Greer, Alexander; Zhu, Timothy C.

    2017-01-01

    Photosensitizer photochemical parameters are crucial data in accurate dosimetry for photodynamic therapy (PDT) based on photochemical modeling. Progress has been made in the last few decades in determining the photochemical properties of commonly used photosensitizers (PS), but mostly in solution or in-vitro. Recent developments allow for the estimation of some of these photochemical parameters in-vivo. This review will cover the currently available in-vivo photochemical properties of photosensitizers as well as the techniques for measuring those parameters. Furthermore, photochemical parameters that are independent of environmental factors or are universal for different photosensitizers will be examined. Most photosensitizers discussed in this review are of the type II (singlet oxygen) photooxidation category, although type I photosensitizers that involve other reactive oxygen species (ROS) will be discussed as well. The compilation of these parameters will be essential for ROS modeling of PDT. PMID:28166056

  14. Contaminant transport at a waste residue deposit: 1. Inverse flow and non-reactive transport modelling

    DEFF Research Database (Denmark)

    Sonnenborg, Torben Obel; Engesgaard, Peter Knudegaard; Rosbjerg, Dan

    1996-01-01

    An application of an inverse flow and transport model to a contaminated aquifer is presented. The objective of the study is to identify physical and nonreactive flow and transport parameters through an optimization approach. The approach can be classified as a statistical procedure, where a flow ...... is the first in a two-paper series describing contaminant transport at a waste residue site. III the second paper, reactive transport at the site is investigated.......An application of an inverse flow and transport model to a contaminated aquifer is presented. The objective of the study is to identify physical and nonreactive flow and transport parameters through an optimization approach. The approach can be classified as a statistical procedure, where a flow...

  15. Reactive flow modeling of initial density effect on divergence JB-9014 detonation driving

    Energy Technology Data Exchange (ETDEWEB)

    Yu, Xin, E-mail: yummuy@iapcm.ac.cn; Huang, Kuibang; Zheng, Miao [Institute of Applied Physics and Computational Mathematics, Beijing, P.R. China, 100094 (China)

    2016-06-08

    A serious of experiments were designed and the results were represented in this paper, in which 2 mm thickness cooper shells were impacted by explosives named JB-9014 with different densities, and the surface velocities of the OFHC shells were measured. The comparison of experimental data shows the free surface velocity of the OFHC shell increase with the IHE density. Numerical modeling, which occupied phenomenological reactive flow rate model using the two-dimensional Lagrange hydrodynamic code, were carried out to simulate the above experiments, and empirical adjustments on detonation velocity and pressure and Pier Tang’s adjustments on EOS of detonation products were both introduced in our numerical simulation work. The computational results agree well with that of experiments, and the numerical results with original parameters of products and the adjusted ones of JB-9014 could describe the density effect distinctly.

  16. Using consensus bayesian network to model the reactive oxygen species regulatory pathway.

    Directory of Open Access Journals (Sweden)

    Liangdong Hu

    Full Text Available Bayesian network is one of the most successful graph models for representing the reactive oxygen species regulatory pathway. With the increasing number of microarray measurements, it is possible to construct the bayesian network from microarray data directly. Although large numbers of bayesian network learning algorithms have been developed, when applying them to learn bayesian networks from microarray data, the accuracies are low due to that the databases they used to learn bayesian networks contain too few microarray data. In this paper, we propose a consensus bayesian network which is constructed by combining bayesian networks from relevant literatures and bayesian networks learned from microarray data. It would have a higher accuracy than the bayesian networks learned from one database. In the experiment, we validated the bayesian network combination algorithm on several classic machine learning databases and used the consensus bayesian network to model the Escherichia coli's ROS pathway.

  17. Improved Reactive Flow Modeling of the LX-17 Double Shock Experiments

    Science.gov (United States)

    Rehagen, Thomas J.; Vitello, Peter

    2017-06-01

    Over driven double shock experiments provide a measurement of the properties of the reaction product states of the insensitive high explosive LX-17 (92.5% TATB and 7.5% Kel-F by weight). These experiments used two flyer materials mounted on the end of a projectile to send an initial shock through the LX-17, followed by a second shock of a higher magnitude into the detonation products. In the experiments, the explosive was initially driven by the flyer plate to pressures above the Chapman-Jouguet state. The particle velocity history was recorded by Photonic Doppler Velocimetry (PDV) probes pointing at an aluminum foil coated LiF window. The PDV data shows a sharp initial shock and decay, followed by a rounded second shock. Here, the experimental results are compared to 2D and 3D Cheetah reactive flow modeling. Our default Cheetah reactive flow model fails to accurately reproduce the decay of the first shock or the curvature or strength of the second shock. A new model is proposed in which the carbon condensate produced in the reaction zone is controlled by a kinetic rate. This allows the carbon condensate to be initially out of chemical equilibrium with the product gas. This new model reproduces the initial detonation peak and decay, and matches the curvature of the second shock, however, it still over-predicts the strength of the second shock. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract No. DE-AC52-07NA27344.

  18. Identification of protective postexposure mycobacterial vaccine antigens using an immunosuppression-based reactivation model in the zebrafish

    Directory of Open Access Journals (Sweden)

    Henna Myllymäki

    2018-03-01

    Full Text Available Roughly one third of the human population carries a latent Mycobacterium tuberculosis infection, with a 5-10% lifetime risk of reactivation to active tuberculosis and further spreading the disease. The mechanisms leading to the reactivation of a latent Mycobacterium tuberculosis infection are insufficiently understood. Here, we used a natural fish pathogen, Mycobacterium marinum, to model the reactivation of a mycobacterial infection in the adult zebrafish (Danio rerio. A low-dose intraperitoneal injection (∼40 colony-forming units led to a latent infection, with mycobacteria found in well-organized granulomas surrounded by a thick layer of fibrous tissue. A latent infection could be reactivated by oral dexamethasone treatment, which led to disruption of the granuloma structures and dissemination of bacteria. This was associated with the depletion of lymphocytes, especially CD4+ T cells. Using this model, we verified that ethambutol is effective against an active disease but not a latent infection. In addition, we screened 15 mycobacterial antigens as postexposure DNA vaccines, of which RpfB and MMAR_4207 reduced bacterial burdens upon reactivation, as did the Ag85-ESAT-6 combination. In conclusion, the adult zebrafish-M. marinum infection model provides a feasible tool for examining the mechanisms of reactivation in mycobacterial infections, and for screening vaccine and drug candidates. This article has an associated First Person interview with the first author of the paper.

  19. Reactive Transport Modeling and Geophysical Monitoring of Bioclogging at Reservoir Scale

    Science.gov (United States)

    Surasani, V.; Commer, M.; Ajo Franklin, J. B.; Li, L.; Hubbard, S. S.

    2012-12-01

    In Microbial-Enhanced-Hydrocarbon-Recovery (MEHR), preferential bioclogging targets the growth of the biofilms (def. immobilized biopolymers with active cells embodied in it) in highly permeable thief zones to enhance sweep efficiency in oil reservoirs. During MEHR, understanding and controlling bioclogging is hindered by the lack of advanced modeling and monitoring tools; these deficiencies contribute to suboptimal performance. Our focus in this study was on developing a systematic approach to understand and monitor bioclogging at the reservoir scale using a combination of reactive transport modeling and geophysical imaging tools (EM & seismic). In this study, we created a realistic reservoir model from a heterogeneous gas reservoir in the Southern Sacramento basin, California; the model well (Citizen Green #1) was characterized using sonic, electrical, nuclear, and NMR logs for hydrologic and geophysical properties. From the simplified 2D log data model, a strip of size 150m x75m with several high permeability streaks is identified for bioclogging simulation experiments. From the NMR log data it is observed that a good linear correlation exist between logarithmic permeability (0.55- 3.34 log (mD)) versus porosity (0.041-0.28). L. mesenteroides was chosen as the model bacteria. In the presence of sucrose, it enzymatically catalyzes the production of dextran, a useful bioclogging agent. Using microbial kinetics from our laboratory experiment and reservoir heterogeneity, a reactive transport model (RTM) is established for two kinds of bioclogging treatments based on whether microbes are present in situ or are supplied externally. In both cases, sucrose media (1.5 M) is injected at the rate of 1 liter/s for 20 days into the center of high permeable strip to stimulate microbes. Simulations show that the high dextran production was deep into the formation from the injection well. This phenomenon can be explained precisely with bacterial kinetics and injection rate. In

  20. Are reactive transport models reliable tools for reconstructing historical contamination scenarios?

    Science.gov (United States)

    Clement, P.

    2009-12-01

    models to reconstruct the historical concentration levels. In this presentation, I will first briefly review the details of the contamination problem and the modeling results. Later I will use the field study to answer the following questions: 1) Are reactive transport modeling tools sufficiently reliable for reconstructing historical VOC contamination at field sites? 2) What are the benefits of using reactive transport models for resolving policy problems related to a groundwater risk/exposure assessment problem? Finally, we will use this example to answer a rhetorical question—-how much complexity is too much complexity?

  1. Modelling the helium plasma jet delivery of reactive species into a 3D cancer tumour

    Science.gov (United States)

    Szili, Endre J.; Oh, Jun-Seok; Fukuhara, Hideo; Bhatia, Rishabh; Gaur, Nishtha; Nguyen, Cuong K.; Hong, Sung-Ha; Ito, Satsuki; Ogawa, Kotaro; Kawada, Chiaki; Shuin, Taro; Tsuda, Masayuki; Furihata, Mutsuo; Kurabayashi, Atsushi; Furuta, Hiroshi; Ito, Masafumi; Inoue, Keiji; Hatta, Akimitsu; Short, Robert D.

    2018-01-01

    Cold atmospheric plasmas have attracted significant worldwide attention for their potential beneficial effects in cancer therapy. In order to further improve the effectiveness of plasma in cancer therapy, it is important to understand the generation and transport of plasma reactive species into tissue fluids, tissues and cells, and moreover the rates and depths of delivery, particularly across physical barriers such as skin. In this study, helium (He) plasma jet treatment of a 3D cancer tumour, grown on the back of a live mouse, induced apoptosis within the tumour to a depth of 2.8 mm. The He plasma jet was shown to deliver reactive oxygen species through the unbroken skin barrier before penetrating through the entire depth of the tumour. The depth and rate of transport of He plasma jet generated H2O2, NO3 ‑ and NO2 ‑, as well as aqueous oxygen [O2(aq)], was then tracked in an agarose tissue model. This provided an approximation of the H2O2, NO3 ‑, NO2 ‑ and O2(aq) concentrations that might have been generated during the He plasma jet treatment of the 3D tumour. It is proposed that the He plasma jet can induce apoptosis within a tumour by the ‘deep’ delivery of H2O2, NO3 ‑ and NO2 ‑ coupled with O2(aq); the latter raising oxygen tension in hypoxic tissue.

  2. Experimental Study and Reactive Transport Modeling of Boric Acid Leaching of Concrete

    Directory of Open Access Journals (Sweden)

    Chiang K.-T. K.

    2013-07-01

    Full Text Available Borated water leakage through spent fuel pools (SFPs at pressurized water reactors is a concern because it could cause corrosion of reinforcement steel in the concrete structure, compromise the integrity of the structure, or cause unmonitored releases of contaminated water to the environment. Experimental data indicate that pH is a critical parameter that determines the corrosion susceptibility of rebar in borated water and the degree of concrete degradation by boric acid leaching. In this study, reactive transport modeling of concrete leaching by borated water was performed to provide information on the solution pH in the concrete crack or matrix and the degree of concrete degradation at different locations of an SFP concrete structure exposed to borated water. Simulations up to 100 years were performed using different boric acid concentrations, crack apertures, and solution flow rates. Concrete cylinders were immersed in boric acid solutions for several months and the mineralogical changes and boric acid penetration in the concrete cylinder were evaluated as a function of time. The depths of concrete leaching by boric acid solution derived from the reactive transport simulations were compared with the measured boric acid penetration depth.

  3. Reactive Kripke semantics

    CERN Document Server

    Gabbay, Dov M

    2013-01-01

    This text offers an extension to the traditional Kripke semantics for non-classical logics by adding the notion of reactivity. Reactive Kripke models change their accessibility relation as we progress in the evaluation process of formulas in the model. This feature makes the reactive Kripke semantics strictly stronger and more applicable than the traditional one. Here we investigate the properties and axiomatisations of this new and most effective semantics, and we offer a wide landscape of applications of the idea of reactivity. Applied topics include reactive automata, reactive grammars, rea

  4. Evaluating remedial alternatives for an acid mine drainage stream: Application of a reactive transport model

    Science.gov (United States)

    Runkel, R.L.; Kimball, B.A.

    2002-01-01

    A reactive transport model based on one-dimensional transport and equilibrium chemistry is applied to synoptic data from an acid mine drainage stream. Model inputs include streamflow estimates based on tracer dilution, inflow chemistry based on synoptic sampling, and equilibrium constants describing acid/base, complexation, precipitation/dissolution, and sorption reactions. The dominant features of observed spatial profiles in pH and metal concentration are reproduced along the 3.5-km study reach by simulating the precipitation of Fe(III) and Al solid phases and the sorption of Cu, As, and Pb onto freshly precipitated iron-(III) oxides. Given this quantitative description of existing conditions, additional simulations are conducted to estimate the streamwater quality that could result from two hypothetical remediation plans. Both remediation plans involve the addition of CaCO3 to raise the pH of a small, acidic inflow from ???2.4 to ???7.0. This pH increase results in a reduced metal load that is routed downstream by the reactive transport model, thereby providing an estimate of post-remediation water quality. The first remediation plan assumes a closed system wherein inflow Fe(II) is not oxidized by the treatment system; under the second remediation plan, an open system is assumed, and Fe(II) is oxidized within the treatment system. Both plans increase instream pH and substantially reduce total and dissolved concentrations of Al, As, Cu, and Fe(II+III) at the terminus of the study reach. Dissolved Pb concentrations are reduced by ???18% under the first remediation plan due to sorption onto iron-(III) oxides within the treatment system and stream channel. In contrast, iron(III) oxides are limiting under the second remediation plan, and removal of dissolved Pb occurs primarily within the treatment system. This limitation results in an increase in dissolved Pb concentrations over existing conditions as additional downstream sources of Pb are not attenuated by

  5. CFD modeling of reactive pollutant dispersion in simplified urban configurations with different chemical mechanisms

    Directory of Open Access Journals (Sweden)

    B. Sanchez

    2016-09-01

    Full Text Available An accurate understanding of urban air quality requires considering a coupled behavior between the dispersion of reactive pollutants and atmospheric dynamics. Currently, urban air pollution is mostly dominated by traffic emission, where nitrogen oxides (NOx and volatile organic compounds (VOCs are the primary emitted pollutants. However, modeling reactive pollutants with a large set of chemical reactions, using a computational fluid dynamic (CFD model, requires a large amount of computational (CPU time. In this sense, the selection of the chemical reactions needed in different atmospheric conditions becomes essential in finding the best compromise between CPU time and accuracy. The purpose of this work is to assess the differences in NO and NO2 concentrations by considering three chemical approaches: (a passive tracers (non-reactive, (b the NOx–O3 photostationary state and (c a reduced complex chemical mechanism based on 23 species and 25 reactions. The appraisal of the effects of chemical reactions focuses on studying the NO and NO2 dispersion in comparison with the tracer behavior within the street. In turn, the effect of including VOC reactions is also analyzed taking into account several VOC ∕ NOx ratios of traffic emission. Given that the NO and NO2 dispersion can also be affected by atmospheric conditions, such as wind flow or the background concentration from season-dependent pollutants, in this work the influence of wind speeds and background O3 concentrations are studied. The results show that the presence of ozone in the street plays an important role in NO and NO2 concentrations. Therefore, greater differences linked to the chemical approach used are found with higher O3 concentrations and faster wind speeds. This bears relation to the vertical flux as a function of ambient wind speed since it increases the pollutant exchange between the street and the overlying air. This detailed study allows one to ascertain under which

  6. The reasoned/reactive model: A new approach to examining eating decisions among female college dieters and nondieters.

    Science.gov (United States)

    Ruhl, Holly; Holub, Shayla C; Dolan, Elaine A

    2016-12-01

    Female college students are prone to unhealthy eating patterns that can impact long-term health. This study examined female students' healthy and unhealthy eating behaviors with three decision-making models. Specifically, the theory of reasoned action, prototype/willingness model, and new reasoned/reactive model were compared to determine how reasoned (logical) and reactive (impulsive) factors relate to dietary decisions. Females (N=583, M age =20.89years) completed measures on reasoned cognitions about foods (attitudes, subjective norms, nutrition knowledge, intentions to eat foods), reactive cognitions about foods (prototypes, affect, willingness to eat foods), dieting, and food consumption. Structural equation modeling (SEM) revealed the new reasoned/reactive model to be the preeminent model for examining eating behaviors. This model showed that attitudes were related to intentions and willingness to eat healthy and unhealthy foods. Affect was related to willingness to eat healthy and unhealthy foods, whereas nutrition knowledge was related to intentions and willingness to eat healthy foods only. Intentions and willingness were related to healthy and unhealthy food consumption. Dieting status played a moderating role in the model and revealed mean-level differences between dieters and nondieters. This study highlights the importance of specific factors in relation to female students' eating decisions and unveils a comprehensive model for examining health behaviors. Copyright © 2016 Elsevier Ltd. All rights reserved.

  7. A reactive transport model for mercury fate in contaminated soil--sensitivity analysis.

    Science.gov (United States)

    Leterme, Bertrand; Jacques, Diederik

    2015-11-01

    We present a sensitivity analysis of a reactive transport model of mercury (Hg) fate in contaminated soil systems. The one-dimensional model, presented in Leterme et al. (2014), couples water flow in variably saturated conditions with Hg physico-chemical reactions. The sensitivity of Hg leaching and volatilisation to parameter uncertainty is examined using the elementary effect method. A test case is built using a hypothetical 1-m depth sandy soil and a 50-year time series of daily precipitation and evapotranspiration. Hg anthropogenic contamination is simulated in the topsoil by separately considering three different sources: cinnabar, non-aqueous phase liquid and aqueous mercuric chloride. The model sensitivity to a set of 13 input parameters is assessed, using three different model outputs (volatilized Hg, leached Hg, Hg still present in the contaminated soil horizon). Results show that dissolved organic matter (DOM) concentration in soil solution and the binding constant to DOM thiol groups are critical parameters, as well as parameters related to Hg sorption to humic and fulvic acids in solid organic matter. Initial Hg concentration is also identified as a sensitive parameter. The sensitivity analysis also brings out non-monotonic model behaviour for certain parameters.

  8. BISON Modeling of Reactivity-Initiated Accident Experiments in a Static Environment

    Energy Technology Data Exchange (ETDEWEB)

    Folsom, Charles P.; Jensen, Colby B.; Williamson, Richard L.; Woolstenhulme, Nicolas E.; Ban, Heng; Wachs, Daniel M.

    2016-09-01

    In conjunction with the restart of the TREAT reactor and the design of test vehicles, modeling and simulation efforts are being used to model the response of Accident Tolerant Fuel (ATF) concepts under reactivity insertion accident (RIA) conditions. The purpose of this work is to model a baseline case of a 10 cm long UO2-Zircaloy fuel rodlet using BISON and RELAP5 over a range of energy depositions and with varying reactor power pulse widths. The results show the effect of varying the pulse width and energy deposition on both thermal and mechanical parameters that are important for predicting failure of the fuel rodlet. The combined BISON/RELAP5 model captures coupled thermal and mechanical effects on the fuel-to-cladding gap conductance, cladding-to-coolant heat transfer coefficient and water temperature and pressure that would not be capable in each code individually. These combined effects allow for a more accurate modeling of the thermal and mechanical response in the fuel rodlet and thermal-hydraulics of the test vehicle.

  9. Image-based modeling of flow and reactive transport in porous media

    Science.gov (United States)

    Qin, Chao-Zhong; Hoang, Tuong; Verhoosel, Clemens V.; Harald van Brummelen, E.; Wijshoff, Herman M. A.

    2017-04-01

    Due to the availability of powerful computational resources and high-resolution acquisition of material structures, image-based modeling has become an important tool in studying pore-scale flow and transport processes in porous media [Scheibe et al., 2015]. It is also playing an important role in the upscaling study for developing macroscale porous media models. Usually, the pore structure of a porous medium is directly discretized by the voxels obtained from visualization techniques (e.g. micro CT scanning), which can avoid the complex generation of computational mesh. However, this discretization may considerably overestimate the interfacial areas between solid walls and pore spaces. As a result, it could impact the numerical predictions of reactive transport and immiscible two-phase flow. In this work, two types of image-based models are used to study single-phase flow and reactive transport in a porous medium of sintered glass beads. One model is from a well-established voxel-based simulation tool. The other is based on the mixed isogeometric finite cell method [Hoang et al., 2016], which has been implemented in the open source Nutils (http://www.nutils.org). The finite cell method can be used in combination with isogeometric analysis to enable the higher-order discretization of problems on complex volumetric domains. A particularly interesting application of this immersed simulation technique is image-based analysis, where the geometry is smoothly approximated by segmentation of a B-spline level set approximation of scan data [Verhoosel et al., 2015]. Through a number of case studies by the two models, we will show the advantages and disadvantages of each model in modeling single-phase flow and reactive transport in porous media. Particularly, we will highlight the importance of preserving high-resolution interfaces between solid walls and pore spaces in image-based modeling of porous media. References Hoang, T., C. V. Verhoosel, F. Auricchio, E. H. van

  10. A BGK model for reactive mixtures of polyatomic gases with continuous internal energy

    Science.gov (United States)

    Bisi, M.; Monaco, R.; Soares, A. J.

    2018-03-01

    In this paper we derive a BGK relaxation model for a mixture of polyatomic gases with a continuous structure of internal energies. The emphasis of the paper is on the case of a quaternary mixture undergoing a reversible chemical reaction of bimolecular type. For such a mixture we prove an H -theorem and characterize the equilibrium solutions with the related mass action law of chemical kinetics. Further, a Chapman-Enskog asymptotic analysis is performed in view of computing the first-order non-equilibrium corrections to the distribution functions and investigating the transport properties of the reactive mixture. The chemical reaction rate is explicitly derived at the first order and the balance equations for the constituent number densities are derived at the Euler level.

  11. 3-D Modelling and Experimental Comparison of Reactive Flow in Carbonates under Radial Flow Conditions.

    Science.gov (United States)

    Liu, Piyang; Yao, Jun; Couples, Gary Douglas; Ma, Jingsheng; Iliev, Oleg

    2017-12-18

    We use a two-scale continuum model to simulate reactive flow and wormhole formation in carbonate rocks under 3-D radial flow conditions. More specifically, we present a new structure-property relationship based on the fractal geometry theory, to describe the evolution of local permeability, pore radius, and specific area with porosity variation. In the numerical calculation, to improve the convergence rate, the heterogeneous medium in question is extended by adding a thin layer of homogeneous porous medium to its inlet. We compare the simulation results with the available experimental observations and find that they are qualitatively consistent with each other. Additionally, sensitivity analysis of the dissolution process with respect to acid injection rate and rock heterogeneity, including heterogeneity magnitude and correlation length, is presented.

  12. Methods for modeling impact-induced reactivity changes in small reactors.

    Energy Technology Data Exchange (ETDEWEB)

    Tallman, Tyler N.; Radel, Tracy E.; Smith, Jeffrey A.; Villa, Daniel L.; Smith, Brandon M. (U. of Wisconsin, Madison, WI); Radel, Ross F.; Lipinski, Ronald J.; Wilson, Paul Philip Hood (U. of Wisconsin, Madison, WI)

    2010-10-01

    This paper describes techniques for determining impact deformation and the subsequent reactivity change for a space reactor impacting the ground following a potential launch accident or for large fuel bundles in a shipping container following an accident. This technique could be used to determine the margin of subcriticality for such potential accidents. Specifically, the approach couples a finite element continuum mechanics model (Pronto3D or Presto) with a neutronics code (MCNP). DAGMC, developed at the University of Wisconsin-Madison, is used to enable MCNP geometric queries to be performed using Pronto3D output. This paper summarizes what has been done historically for reactor launch analysis, describes the impact criticality analysis methodology, and presents preliminary results using representative reactor designs.

  13. Accounting for the Decreasing Denitrification Potential of Aquifers in Travel-Time Based Reactive-Transport Models of Nitrate

    Science.gov (United States)

    Cirpka, O. A.; Loschko, M.; Wöhling, T.; Rudolph, D. L.

    2017-12-01

    Excess nitrate concentrations pose a threat to drinking-water production from groundwater in all regions of intensive agriculture worldwide. Natural organic matter, pyrite, and other reduced constituents of the aquifer matrix can be oxidized by aerobic and denitrifying bacteria, leading to self-cleaning of groundwater. Various studies have shown that the heterogeneity of both hydraulic and chemical aquifer properties influence the reactive behavior. Since the exact spatial distributions of these properties are not known, predictions on the temporal evolution of nitrate should be probabilistic. However, the computational effort of pde-based, spatially explicit multi-component reactive-transport simulations are so high that multiple model runs become impossible. Conversely, simplistic models that treat denitrification as first-order decay process miss important controls on denitrification. We have proposed a Lagrangian framework of nonlinear reactive transport, in which the electron-donor supply by the aquifer matrix is parameterized by a relative reactivity, that is the reaction rate relative to a standard reaction rate for identical solute concentrations (Loschko et al., 2016). We could show that reactive transport simplifies to solving a single ordinary dfferential equation in terms of the cumulative relative reactivity for a given combination of inflow concentrations. Simulating 3-D flow and reactive transport are computationally so inexpensive that Monte Carlo simulation become feasible. The original scheme did not consider a change of the relative reactivity over time, implying that the electron-donor pool in the matrix is infinite. We have modified the scheme to address the consumption of the reducing aquifer constituents upon the reactions. We also analyzed how a minimally complex model of aerobic respiration and denitrification could look like. With the revised scheme, we performed Monte Carlo simulations in 3-D domains, confirming that the uncertainty in

  14. Modelling the reactive nitrogen budget across Germany using LOTOS-EUROS between 2000 and 2013

    Science.gov (United States)

    Schaap, Martijn; Banzhaf, Sabine; Hendriks, Carlijn; Kranenburg, Richard

    2017-04-01

    Nitrogen deposition causes soil acidification and enhances eutrophication causing biodiversity loss. Currently, a major contribution to N-deposition derives from ammonia. Furthermore, ammonia contributes to the formation of secondary inorganic aerosol, a major contributor to atmospheric particulate matter levels. The aerosol formation provides a means of long range transport of reactive nitrogen as the life time of the aerosols is larger than that of ammonia itself. Despite its central role in these environmental threats, little is known about the ammonia budget. In this study we report on recent modelling study to assess the ammonia and reactive nitrogen budget over Germany for a period of 14 years (2000-2013). Prior to the long term simulation the process descriptions in the LOTOS-EUROS CTM were updated and a sensitivity simulation was performed showing that the impact of the compensation point for ammonia and the changes in aerosol deposition had the largest impact against earlier studies. Next, sensitivity simulations were performed to assess the impact of newly reported emissions totals (with 30 higher emissions caused by adjusted emission factors for fertilizer spreading), different spatial and temporal emission variability. Long term evaluation showed that the model is well able to reproduce the variability in wet deposition fluxes induced by varying precipitation amounts, but that systematic changes remain. These sensitivity simulations showed that detailing the seasonal emission variability is more important to remove systematic differences than lowering the uncertainty in dry deposition parametrization. Evaluation with the ammonia retrievals of the IASI satellite confirm that the newly reported emission data for fertilizer application have positive impacts on the modelled ammonia distribution. The new emission information confirms an emission area observed by the satellite in the northeast of Germany, which was previously absent from the national scale

  15. Measurement and modelling of reactive transport in geological barriers for nuclear waste containment.

    Science.gov (United States)

    Xiong, Qingrong; Joseph, Claudia; Schmeide, Katja; Jivkov, Andrey P

    2015-11-11

    Compacted clays are considered as excellent candidates for barriers to radionuclide transport in future repositories for nuclear waste due to their very low hydraulic permeability. Diffusion is the dominant transport mechanism, controlled by a nano-scale pore system. Assessment of the clays' long-term containment function requires adequate modelling of such pore systems and their evolution. Existing characterisation techniques do not provide complete pore space information for effective modelling, such as pore and throat size distributions and connectivity. Special network models for reactive transport are proposed here using the complimentary character of the pore space and the solid phase. This balances the insufficient characterisation information and provides the means for future mechanical-physical-chemical coupling. The anisotropy and heterogeneity of clays is represented using different length parameters and percentage of pores in different directions. Resulting networks are described as mathematical graphs with efficient discrete calculus formulation of transport. Opalinus Clay (OPA) is chosen as an example. Experimental data for the tritiated water (HTO) and U(vi) diffusion through OPA are presented. Calculated diffusion coefficients of HTO and uranium species are within the ranges of the experimentally determined data in different clay directions. This verifies the proposed pore network model and validates that uranium complexes are diffusing as neutral species in OPA. In the case of U(vi) diffusion the method is extended to account for sorption and convection. Rather than changing pore radii by coarse grained mathematical formula, physical sorption is simulated in each pore, which is more accurate and realistic.

  16. Two-Tier Reactive Power and Voltage Control Strategy Based on ARMA Renewable Power Forecasting Models

    Directory of Open Access Journals (Sweden)

    Jinling Lu

    2017-10-01

    Full Text Available To address the static voltage stability issue and suppress the voltage fluctuation caused by the increasing integration of wind farms and solar photovoltaic (PV power plants, a two-tier reactive power and voltage control strategy based on ARMA power forecasting models for wind and solar plants is proposed in this paper. Firstly, ARMA models are established to forecast the output of wind farms and solar PV plants. Secondly, the discrete equipment is pre-regulated based on the single-step prediction information from ARMA forecasting models according to the optimization result. Thirdly, a multi-objective optimization model is presented and solved by particle swarm optimization (PSO according to the measured data and the proposed static voltage stability index. Finally, the IEEE14 bus system including a wind farm and solar PV plant is utilized to test the effectiveness of the proposed strategy. The results show that the proposed strategy can suppress voltage fluctuation and improve the static voltage stability under the condition of high penetration of renewables including wind and solar power.

  17. Modeling hydrology and reactive transport in roads: the effect of cracks, the edge, and contaminant properties.

    Science.gov (United States)

    Apul, Defne S; Gardner, Kevin H; Eighmy, T Taylor

    2007-01-01

    The goal of this research was to provide a tool for regulators to evaluate the groundwater contamination from the use of virgin and secondary materials in road construction. A finite element model, HYDRUS2D, was used to evaluate generic scenarios for secondary material use in base layers. Use of generic model results for particular applications was demonstrated through a steel slag example. The hydrology and reactive transport of contaminants were modeled in a two-dimensional cross section of a road. Model simulations showed that in an intact pavement, lateral velocities from the edge towards the centerline may transport contaminants in the base layer. The dominant transport mechanisms are advection closer to the edge and diffusion closer to the centerline. A shoulder joint in the pavement allows 0.03 to 0.45 m(3)/day of infiltration per meter of joint length as a function of the base and subgrade hydrology and the rain intensity. Scenario simulations showed that salts in the base layer of pavements are depleted by 99% in the first 20 years, whereas the metals may not reach the groundwater in 20 years at any significant concentrations if the pavement is built on adsorbing soils.

  18. Modeling hydrology and reactive transport in roads: The effect of cracks, the edge, and contaminant properties

    International Nuclear Information System (INIS)

    Apul, Defne S.; Gardner, Kevin H.; Eighmy, T. Taylor

    2007-01-01

    The goal of this research was to provide a tool for regulators to evaluate the groundwater contamination from the use of virgin and secondary materials in road construction. A finite element model, HYDRUS2D, was used to evaluate generic scenarios for secondary material use in base layers. Use of generic model results for particular applications was demonstrated through a steel slag example. The hydrology and reactive transport of contaminants were modeled in a two-dimensional cross section of a road. Model simulations showed that in an intact pavement, lateral velocities from the edge towards the centerline may transport contaminants in the base layer. The dominant transport mechanisms are advection closer to the edge and diffusion closer to the centerline. A shoulder joint in the pavement allows 0.03 to 0.45 m 3 /day of infiltration per meter of joint length as a function of the base and subgrade hydrology and the rain intensity. Scenario simulations showed that salts in the base layer of pavements are depleted by 99% in the first 20 years, whereas the metals may not reach the groundwater in 20 years at any significant concentrations if the pavement is built on adsorbing soils

  19. Modeling the reactive halogen plume from Ambrym and its impact on the troposphere with the CCATT-BRAMS mesoscale model

    Directory of Open Access Journals (Sweden)

    L. Jourdain

    2016-09-01

    Full Text Available Ambrym Volcano (Vanuatu, southwest Pacific is one of the largest sources of continuous volcanic emissions worldwide. As well as releasing SO2 that is oxidized to sulfate, volcanic plumes in the troposphere are shown to undergo reactive halogen chemistry whose atmospheric impacts have been little explored to date. Here, we investigate with the regional-scale model CCATT-BRAMS (Coupled Chemistry Aerosol-Tracer Transport model, Brazilian developments on the Regional Atmospheric Modeling System, version 4.3 the chemical processing in the Ambrym plume and the impact of this volcano on the atmospheric chemistry on both local and regional scales. We focus on an episode of extreme passive degassing that occurred in early 2005 and for which airborne DOAS (differential optical absorption spectroscopy measurements of SO2 and BrO columns in the near-downwind plume between 15 and 40 km from the vents have been reported. The model was developed to include reactive halogen chemistry and a volcanic emission source specific to this extreme degassing event. In order to test our understanding of the volcanic plume chemistry, we performed very high-resolution (500 m  ×  500 m simulations using the model nesting grid capability and compared each DOAS measurement to its temporally and spatially interpolated model counterpart “point-by-point”. Simulated SO2 columns show very good quantitative agreement with the DOAS observations, suggesting that the plume direction as well as its dilution in the near-downwind plume are well captured. The model also reproduces the salient features of volcanic chemistry as reported in previous work, such as HOx and ozone depletion in the core of the plume. When a high-temperature chemistry initialization is included, the model is able to capture the observed BrO ∕ SO2 trend with distance from the vent. The main discrepancy between observations and model is the bias between the magnitudes of observed and

  20. Modeling the reactive halogen plume from Ambrym and its impact on the troposphere with the CCATT-BRAMS mesoscale model

    Science.gov (United States)

    Jourdain, Line; Roberts, Tjarda Jane; Pirre, Michel; Josse, Beatrice

    2016-09-01

    Ambrym Volcano (Vanuatu, southwest Pacific) is one of the largest sources of continuous volcanic emissions worldwide. As well as releasing SO2 that is oxidized to sulfate, volcanic plumes in the troposphere are shown to undergo reactive halogen chemistry whose atmospheric impacts have been little explored to date. Here, we investigate with the regional-scale model CCATT-BRAMS (Coupled Chemistry Aerosol-Tracer Transport model, Brazilian developments on the Regional Atmospheric Modeling System, version 4.3) the chemical processing in the Ambrym plume and the impact of this volcano on the atmospheric chemistry on both local and regional scales. We focus on an episode of extreme passive degassing that occurred in early 2005 and for which airborne DOAS (differential optical absorption spectroscopy) measurements of SO2 and BrO columns in the near-downwind plume between 15 and 40 km from the vents have been reported. The model was developed to include reactive halogen chemistry and a volcanic emission source specific to this extreme degassing event. In order to test our understanding of the volcanic plume chemistry, we performed very high-resolution (500 m × 500 m) simulations using the model nesting grid capability and compared each DOAS measurement to its temporally and spatially interpolated model counterpart "point-by-point". Simulated SO2 columns show very good quantitative agreement with the DOAS observations, suggesting that the plume direction as well as its dilution in the near-downwind plume are well captured. The model also reproduces the salient features of volcanic chemistry as reported in previous work, such as HOx and ozone depletion in the core of the plume. When a high-temperature chemistry initialization is included, the model is able to capture the observed BrO / SO2 trend with distance from the vent. The main discrepancy between observations and model is the bias between the magnitudes of observed and simulated BrO columns that ranges from 60

  1. Using Reactive Transport Modeling to Evaluate the Source Term at Yucca Mountain

    Energy Technology Data Exchange (ETDEWEB)

    Y. Chen

    2001-12-19

    The conventional approach of source-term evaluation for performance assessment of nuclear waste repositories uses speciation-solubility modeling tools and assumes pure phases of radioelements control their solubility. This assumption may not reflect reality, as most radioelements (except for U) may not form their own pure phases. As a result, solubility limits predicted using the conventional approach are several orders of magnitude higher then the concentrations of radioelements measured in spent fuel dissolution experiments. This paper presents the author's attempt of using a non-conventional approach to evaluate source term of radionuclide release for Yucca Mountain. Based on the general reactive-transport code AREST-CT, a model for spent fuel dissolution and secondary phase precipitation has been constructed. The model accounts for both equilibrium and kinetic reactions. Its predictions have been compared against laboratory experiments and natural analogues. It is found that without calibrations, the simulated results match laboratory and field observations very well in many aspects. More important is the fact that no contradictions between them have been found. This provides confidence in the predictive power of the model. Based on the concept of Np incorporated into uranyl minerals, the model not only predicts a lower Np source-term than that given by conventional Np solubility models, but also produces results which are consistent with laboratory measurements and observations. Moreover, two hypotheses, whether Np enters tertiary uranyl minerals or not, have been tested by comparing model predictions against laboratory observations, the results favor the former. It is concluded that this non-conventional approach of source term evaluation not only eliminates over-conservatism in conventional solubility approach to some extent, but also gives a realistic representation of the system of interest, which is a prerequisite for truly understanding the long

  2. Rigorous Multicomponent Reactive Separations Modelling: Complete Consideration of Reaction-Diffusion Phenomena

    International Nuclear Information System (INIS)

    Ahmadi, A.; Meyer, M.; Rouzineau, D.; Prevost, M.; Alix, P.; Laloue, N.

    2010-01-01

    This paper gives the first step of the development of a rigorous multicomponent reactive separation model. Such a model is highly essential to further the optimization of acid gases removal plants (CO 2 capture, gas treating, etc.) in terms of size and energy consumption, since chemical solvents are conventionally used. Firstly, two main modelling approaches are presented: the equilibrium-based and the rate-based approaches. Secondly, an extended rate-based model with rigorous modelling methodology for diffusion-reaction phenomena is proposed. The film theory and the generalized Maxwell-Stefan equations are used in order to characterize multicomponent interactions. The complete chain of chemical reactions is taken into account. The reactions can be kinetically controlled or at chemical equilibrium, and they are considered for both liquid film and liquid bulk. Thirdly, the method of numerical resolution is described. Coupling the generalized Maxwell-Stefan equations with chemical equilibrium equations leads to a highly non-linear Differential-Algebraic Equations system known as DAE index 3. The set of equations is discretized with finite-differences as its integration by Gear method is complex. The resulting algebraic system is resolved by the Newton- Raphson method. Finally, the present model and the associated methods of numerical resolution are validated for the example of esterification of methanol. This archetype non-electrolytic system permits an interesting analysis of reaction impact on mass transfer, especially near the phase interface. The numerical resolution of the model by Newton-Raphson method gives good results in terms of calculation time and convergence. The simulations show that the impact of reactions at chemical equilibrium and that of kinetically controlled reactions with high kinetics on mass transfer is relatively similar. Moreover, the Fick's law is less adapted for multicomponent mixtures where some abnormalities such as counter

  3. Computer modelling of RF ablation in cortical osteoid osteoma: Assessment of the insulating effect of the reactive zone.

    Science.gov (United States)

    Irastorza, Ramiro M; Trujillo, Macarena; Martel Villagrán, Jose; Berjano, Enrique

    2016-05-01

    The aim was to study by computer simulations the insulating role of the reactive zone surrounding a cortical osteoid osteoma (OO) in terms of electrical and thermal performance during radiofrequency ablation (RFA). We modelled a cortical OO consisting of a nidus (10 mm diameter) enclosed by a reactive zone. The OO was near a layer of cortical bone 1.5 mm thick. Trabecular bone partially surrounds the OO and there was muscle around the cortical bone layer. We modelled RF ablations with a non-cooled-tip 17-gauge needle electrode (300 s duration and 90 °C target temperature). Sensitivity analyses were conducted assuming a reactive zone electrical conductivity value (σrz) within the limits of the cortical and trabecular bone, i.e. 0.02 S/m and 0.087 S/m, respectively. In this way we were really modelling the different degrees of osteosclerosis associated with the reactive zone. The presence of the reactive zone drastically reduced the maximum temperature reached outside it. The temperature drop was proportional to the thickness of the reactive zone: from 68 °C when it was absent to 44 °C when it is 7.5 mm thick. Higher nidus conductivity values (σn) implied higher temperatures, while lower temperatures meant higher σrz values. Changing σrz from 0.02 S/m to 0.087 S/m reduced lesion diameters from 2.4 cm to 1.8 cm. The computer results suggest that the reactive zone plays the role of insulator in terms of reducing the temperature in the surrounding area.

  4. Modeling the nucleophilic reactivity of small organochlorine electrophiles: A mechanistically based quantitative structure-activity relationship

    Energy Technology Data Exchange (ETDEWEB)

    Verhaar, H.J.M.; Seinen, W.; Hermens, J.L.M. [Utrecht Univ. (Netherlands); Rorije, E. [Dutch Inst. of Public Health and Environmental Protection, Bilthoven (Netherlands); Borkent, H. [Univ. of Nijmegen (Netherlands)

    1996-06-01

    Environmental pollutants can be divided into four broad categories, narcosis-type chemicals, less inert (polar narcosis) chemicals, reactive chemicals, and specifically acting chemicals. For narcosis-type, or baseline, chemicals and for less inert chemicals, adequate quantitative structure-activity relationships (QSARs) are available for estimation of toxicity to aquatic species. This is not the case for reactive chemicals and specifically acting chemicals. A possible approach to develop aquatic toxicity QSARs for reactive chemicals based on simple considerations regarding their reactivity is given. It is shown that quantum chemical calculations on reaction transition states can be used to quantitatively predict the reactivity of sets of reactive chemicals. These predictions can then be used to develop aquatic toxicity QSARs.

  5. Reactive transport modeling of coupled inorganic and organic processes in groundwater

    Energy Technology Data Exchange (ETDEWEB)

    Brun, Adam

    1997-12-31

    The main goals of this project are to develop and apply a reactive transport code for simulation of coupled organic and inorganic processes in the pollution plume in the ground water down-gradient from the Vejen landfill, Denmark. The detailed field investigations in this aquifer have previously revealed a complex pattern of strongly interdependent organic and inorganic processes. These processes occur simultaneously in a flow and transport system where the mixing of reactive species is influenced by the rather complex geology in the vicinity of the landfill. The removal of organic matter is influenced by the presence of various electron acceptors that also are involved in various inorganic geochemical reactions. It was concluded from the investigations that degradation of organic matter, complexation, mineral precipitation and dissolution, ion-exchange and inorganic redox reactions, as a minimum, should be included in the formulation of the model. The coupling of the organic and inorganic processes is developed based on a literature study. All inorganic processes are as an approximation described as equilibriumm processes. The organic processes are described by a maximum degradation rate that is decreased according to the availability of the participants in the processes, the actual pH, and the presence of inhibiting species. The reactive transport code consists of three separate codes, a flow and transport code, a geochemical code, and a biodegradation code. An iterative solution scheme couples the three codes. The coupled code was successfully verified for simple problems for which analytical solutions exist. For more complex problems the code was tested on synthetic cases and expected plume behavior was successfully simulated. Application of the code to the Vejen landfill aquifer was successful to the degree that the redox zonation down-gradient from the landfill was simulated correctly and that several of the simulated plumes showed a reasonable agreement with

  6. Detailed characterizations of a Comparative Reactivity Method (CRM) instrument: experiments vs. modelling

    Science.gov (United States)

    Michoud, V.; Hansen, R. F.; Locoge, N.; Stevens, P. S.; Dusanter, S.

    2015-04-01

    The Hydroxyl radical (OH) is an important oxidant in the daytime troposphere that controls the lifetime of most trace gases, whose oxidation leads to the formation of harmful secondary pollutants such as ozone (O3) and Secondary Organic Aerosols (SOA). In spite of the importance of OH, uncertainties remain concerning its atmospheric budget and integrated measurements of the total sink of OH can help reducing these uncertainties. In this context, several methods have been developed to measure the first-order loss rate of ambient OH, called total OH reactivity. Among these techniques, the Comparative Reactivity Method (CRM) is promising and has already been widely used in the field and in atmospheric simulation chambers. This technique relies on monitoring competitive OH reactions between a reference molecule (pyrrole) and compounds present in ambient air inside a sampling reactor. However, artefacts and interferences exist for this method and a thorough characterization of the CRM technique is needed. In this study, we present a detailed characterization of a CRM instrument, assessing the corrections that need to be applied on ambient measurements. The main corrections are, in the order of their integration in the data processing: (1) a correction for a change in relative humidity between zero air and ambient air, (2) a correction for the formation of spurious OH when artificially produced HO2 react with NO in the sampling reactor, and (3) a correction for a deviation from pseudo first-order kinetics. The dependences of these artefacts to various measurable parameters, such as the pyrrole-to-OH ratio or the bimolecular reaction rate constants of ambient trace gases with OH are also studied. From these dependences, parameterizations are proposed to correct the OH reactivity measurements from the abovementioned artefacts. A comparison of experimental and simulation results is then discussed. The simulations were performed using a 0-D box model including either (1) a

  7. Modelling On Photogeneration Of Hydroxyl Radical In Surface Waters And Its Reactivity Towards Pharmaceutical Wastes

    International Nuclear Information System (INIS)

    Das, Radha; Vione, Davide; Rubertelli, Francesca; Maurino, Valter; Minero, Claudio; Barbati, Stephane; Chiron, Serge

    2010-01-01

    This paper reports a simple model to describe the formation and reactivity of hydroxyl radicals in the whole column of freshwater lakes. It is based on empirical irradiation data and is a function of the water chemical composition (the photochemically significant parameters NPOC, nitrate, nitrite, carbonate and bicarbonate), the lake conformation best expressed as the average depth, and the water absorption spectrum in a simplified Lambert-Beer approach. The purpose is to derive the lifetime of dissolved molecules, due to reaction with OH, on the basis of their second-order rate constants with the hydroxyl radical. The model was applied to two compounds of pharmaceutical wastes ibuprofen and carbamazepine, for which the second-order rate constants for reaction with the hydroxyl radical were measured by means of the competition kinetics with 2-propanol. The measured values of the rate constants are 1.0x10 10 and 1.6x10 10 M -1 s -1 for ibuprofen and carbamazepine, respectively. The model suggests that the lifetime of a given compound can be very variable in different lakes, even more than the lifetime of different compounds in the same lake. It can be concluded that as far as the reaction with OH, is concerned the concepts of photolability and photostability, traditionally attached to definite compounds, are ecosystem-dependent at least as much as they depend on the molecule under consideration.

  8. Modelling On Photogeneration Of Hydroxyl Radical In Surface Waters And Its Reactivity Towards Pharmaceutical Wastes

    Science.gov (United States)

    Das, Radha; Vione, Davide; Rubertelli, Francesca; Maurino, Valter; Minero, Claudio; Barbati, Stéphane; Chiron, Serge

    2010-10-01

    This paper reports a simple model to describe the formation and reactivity of hydroxyl radicals in the whole column of freshwater lakes. It is based on empirical irradiation data and is a function of the water chemical composition (the photochemically significant parameters NPOC, nitrate, nitrite, carbonate and bicarbonate), the lake conformation best expressed as the average depth, and the water absorption spectrum in a simplified Lambert-Beer approach. The purpose is to derive the lifetime of dissolved molecules, due to reaction with •OH, on the basis of their second-order rate constants with the hydroxyl radical. The model was applied to two compounds of pharmaceutical wastes ibuprofen and carbamazepine, for which the second-order rate constants for reaction with the hydroxyl radical were measured by means of the competition kinetics with 2-propanol. The measured values of the rate constants are 1.0×1010 and 1.6×1010M-1 s-1 for ibuprofen and carbamazepine, respectively. The model suggests that the lifetime of a given compound can be very variable in different lakes, even more than the lifetime of different compounds in the same lake. It can be concluded that as far as the reaction with •OH, is concerned the concepts of photolability and photostability, traditionally attached to definite compounds, are ecosystem-dependent at least as much as they depend on the molecule under consideration.

  9. Molecular analysis of acute and chronic reactive astrocytes in the pilocarpine model of temporal lobe epilepsy.

    Science.gov (United States)

    Clasadonte, Jerome; Morel, Lydie; Barrios-Camacho, Camila M; Chiang, Ming Sum R; Zhang, Jinhua; Iyer, Lakshmanan; Haydon, Philip G; Yang, Yongjie

    2016-07-01

    Astroglia, the most abundant glial cells in the mammalian central nervous system (CNS), are considered an emerging key player in seizure induction and progression. Although astrocytes undergo reactive gliosis in temporal lobe epilepsy (TLE) with dramatic morphological and molecular changes, specific astrocyte targets/molecular pathways that contribute to the induction and progression of seizure remain largely unknown. By combining translating ribosomal affinity purification (TRAP) with the pilocarpine model of TLE in BAC aldh1l1 TRAP mice, we profiled translating mRNAs from hippocampal or cortical astrocytes at different phases (3days, 30days, and 60days post-pilocarpine injections) of pilocarpine-induced epilepsy models. Our results found that hippocampal (but not cortical) astrocytes undergo early and unique molecular changes at 3days post-pilocarpine injections. These changes indicate a potentially primary pathogenic role of hippocampal astrocytes in seizure induction and progression and provide new insights about the involvement of specific astrocytic pathways/targets in epilepsy. In particular, we validated expression changes of ocrl and aeg1 in pilocarpine models. Follow-up studies on these genes may reveal new roles of hippocampal astrocytes in TLE. Copyright © 2016 Elsevier Inc. All rights reserved.

  10. Reactive physical vapor deposition of TixAlyN: Integrated plasma-surface modeling characterization

    International Nuclear Information System (INIS)

    Zhang Da; Schaeffer, J.K.

    2004-01-01

    Reactive physical vapor deposition (RPVD) has been widely applied in the microelectronic industry for producing thin films. Fundamental understanding of RPVD mechanisms is needed for successful process development due to the high sensitivity of film properties on process conditions. An integrated plasma equipment-target nitridation modeling infrastructure for RPVD has therefore been developed to provide mechanistic insights and assist optimal process design. The target nitridation model computes target nitride coverage based on self-consistently derived plasma characteristics from the plasma equipment model; target sputter yields needed in the plasma equipment model are also self-consistently derived taking into account the yield-suppressing effect from nitridation. The integrated modeling infrastructure has been applied to investigating RPVD processing with a Ti 0.8 Al 0.2 compound target and an Ar/N 2 gas supply. It has been found that the process produces athermal metal neutrals as the primary deposition precursor. The metal stoichiometry in the deposited film is close to the target composition due to the predominance of athermal species in the flux that reaches the substrate. Correlations between process parameters (N 2 flow, target power), plasma characteristics, surface conditions, and deposition kinetics have been studied with the model. The deposition process is characterized by two regimes when the N 2 flow rate is varied. When N 2 is dilute relative to argon, target nitride coverage increases rapidly with increasing N 2 flow. The sputter yield and deposition rate consequently decrease. For less dilute N 2 mixtures, the sputter yield and deposition rate are stable due to the saturation of target nitridation. With increasing target power, the electron density increases nearly linearly while the variation of N generation is much smaller. Target nitridation and its suppression of the sputter yield saturate at high N 2 flow rendering these parameters

  11. Expanding the role of reactive transport models in critical zone processes

    Science.gov (United States)

    Li, Li; Maher, Kate; Navarre-Sitchler, Alexis; Druhan, Jennifer; Meile, Christof; Lawrence, Corey; Moore, Joel; Perdrial, Julia; Sullivan, Pamela; Thompson, Aaron; Jin, Lixin; Bolton, Edward W.; Brantley, Susan L.; Dietrich, William E.; Mayer, K. Ulrich; Steefel, Carl; Valocchi, Albert J.; Zachara, John M.; Kocar, Benjamin D.; McIntosh, Jennifer; Tutolo, Benjamin M.; Kumar, Mukesh; Sonnenthal, Eric; Bao, Chen; Beisman, Joe

    2017-01-01

    Models test our understanding of processes and can reach beyond the spatial and temporal scales of measurements. Multi-component Reactive Transport Models (RTMs), initially developed more than three decades ago, have been used extensively to explore the interactions of geothermal, hydrologic, geochemical, and geobiological processes in subsurface systems. Driven by extensive data sets now available from intensive measurement efforts, there is a pressing need to couple RTMs with other community models to explore non-linear interactions among the atmosphere, hydrosphere, biosphere, and geosphere. Here we briefly review the history of RTM development, summarize the current state of RTM approaches, and identify new research directions, opportunities, and infrastructure needs to broaden the use of RTMs. In particular, we envision the expanded use of RTMs in advancing process understanding in the Critical Zone, the veneer of the Earth that extends from the top of vegetation to the bottom of groundwater. We argue that, although parsimonious models are essential at larger scales, process-based models offer tools to explore the highly nonlinear coupling that characterizes natural systems. We present seven testable hypotheses that emphasize the unique capabilities of process-based RTMs for (1) elucidating chemical weathering and its physical and biogeochemical drivers; (2) understanding the interactions among roots, micro-organisms, carbon, water, and minerals in the rhizosphere; (3) assessing the effects of heterogeneity across spatial and temporal scales; and (4) integrating the vast quantity of novel data, including “omics” data (genomics, transcriptomics, proteomics, metabolomics), elemental concentration and speciation data, and isotope data into our understanding of complex earth surface systems. With strong support from data-driven sciences, we are now in an exciting era where integration of RTM framework into other community models will facilitate process

  12. Numerical modelling of multiphase multicomponent reactive transport in the Earth's interior

    Science.gov (United States)

    Oliveira, Beñat; Afonso, Juan Carlos; Zlotnik, Sergio; Diez, Pedro

    2018-01-01

    We present a conceptual and numerical approach to model processes in the Earth's interior that involve multiple phases that simultaneously interact thermally, mechanically and chemically. The approach is truly multiphase in the sense that each dynamic phase is explicitly modelled with an individual set of mass, momentum, energy and chemical mass balance equations coupled via interfacial interaction terms. It is also truly multicomponent in the sense that the compositions of the system and its constituent phases are expressed by a full set of fundamental chemical components (e.g. SiO2, Al2O3, MgO, etc.) rather than proxies. These chemical components evolve, react with and partition into different phases according to an internally consistent thermodynamic model. We combine concepts from Ensemble Averaging and Classical Irreversible Thermodynamics to obtain sets of macroscopic balance equations that describe the evolution of systems governed by multiphase multicomponent reactive transport (MPMCRT). Equilibrium mineral assemblages, their compositions and physical properties, and closure relations for the balance equations are obtained via a `dynamic' Gibbs free-energy minimization procedure (i.e. minimizations are performed on-the-fly as needed by the simulation). Surface tension and surface energy contributions to the dynamics and energetics of the system are taken into account. We show how complex rheologies, that is, visco-elasto-plastic, and/or different interfacial models can be incorporated into our MPMCRT ensemble-averaged formulation. The resulting model provides a reliable platform to study the dynamics and nonlinear feedbacks of MPMCRT systems of different nature and scales, as well as to make realistic comparisons with both geophysical and geochemical data sets. Several numerical examples are presented to illustrate the benefits and limitations of the model.

  13. Sleep disturbances in highly stress reactive mice: Modeling endophenotypes of major depression

    Directory of Open Access Journals (Sweden)

    Landgraf Rainer

    2011-03-01

    Full Text Available Abstract Background Neuronal mechanisms underlying affective disorders such as major depression (MD are still poorly understood. By selectively breeding mice for high (HR, intermediate (IR, or low (LR reactivity of the hypothalamic-pituitary-adrenocortical (HPA axis, we recently established a new genetic animal model of extremes in stress reactivity (SR. Studies characterizing this SR mouse model on the behavioral, endocrine, and neurobiological levels revealed several similarities with key endophenotypes observed in MD patients. HR mice were shown to have changes in rhythmicity and sleep measures such as rapid eye movement sleep (REMS and non-REM sleep (NREMS as well as in slow wave activity, indicative of reduced sleep efficacy and increased REMS. In the present study we were interested in how far a detailed spectral analysis of several electroencephalogram (EEG parameters, including relevant frequency bands, could reveal further alterations of sleep architecture in this animal model. Eight adult males of each of the three breeding lines were equipped with epidural EEG and intramuscular electromyogram (EMG electrodes. After recovery, EEG and EMG recordings were performed for two days. Results Differences in the amount of REMS and wakefulness and in the number of transitions between vigilance states were found in HR mice, when compared with IR and LR animals. Increased frequencies of transitions from NREMS to REMS and from REMS to wakefulness in HR animals were robust across the light-dark cycle. Detailed statistical analyses of spectral EEG parameters showed that especially during NREMS the power of the theta (6-9 Hz, alpha (10-15 Hz and eta (16-22.75 Hz bands was significantly different between the three breeding lines. Well defined distributions of significant power differences could be assigned to different times during the light and the dark phase. Especially during NREMS, group differences were robust and could be continuously monitored

  14. porewater chemistry experiment at Mont Terri rock laboratory. Reactive transport modelling including bacterial activity

    International Nuclear Information System (INIS)

    Tournassat, Christophe; Gaucher, Eric C.; Leupin, Olivier X.; Wersin, Paul

    2010-01-01

    Document available in extended abstract form only. An in-situ test in the Opalinus Clay formation, termed pore water Chemistry (PC) experiment, was run for a period of five years. It was based on the concept of diffusive equilibration whereby traced water with a composition close to that expected in the formation was continuously circulated and monitored in a packed off borehole. The main original focus was to obtain reliable data on the pH/pCO 2 of the pore water, but because of unexpected microbially- induced redox reactions, the objective was then changed to elucidate the biogeochemical processes happening in the borehole and to understand their impact on pH/pCO 2 and pH in the low permeability clay formation. The biologically perturbed chemical evolution of the PC experiment was simulated with reactive transport models. The aim of this modelling exercise was to develop a 'minimal-' model able to reproduce the chemical evolution of the PC experiment, i.e. the chemical evolution of solute inorganic and organic compounds (organic carbon, dissolved inorganic carbon etc...) that are coupled with each other through the simultaneous occurrence of biological transformation of solute or solid compounds, in-diffusion and out-diffusion of solute species and precipitation/dissolution of minerals (in the borehole and in the formation). An accurate description of the initial chemical conditions in the surrounding formation together with simplified kinetics rule mimicking the different phases of bacterial activities allowed reproducing the evolution of all main measured parameters (e.g. pH, TOC). Analyses from the overcoring and these simulations evidence the high buffer capacity of Opalinus clay regarding chemical perturbations due to bacterial activity. This pH buffering capacity is mainly attributed to the carbonate system as well as to the clay surfaces reactivity. Glycerol leaching from the pH-electrode might be the primary organic source responsible for

  15. Pore-scale modelling of the combined effect of physical and chemical heterogeneity on reactive flows

    Science.gov (United States)

    Oliveira, T. D. S.; Bijeljic, B.; Blunt, M. J.

    2016-12-01

    We perform direct numerical simulations to study the combined impact of physical and chemical heterogeneity in subsurface rock to provide insights into the source of the discrepancy observed between mineral dissolution rates observed in laboratory experiments and in field-scale natural systems. The ultimate goal of this work is to use pore-scale simulation to compute upscaled properties - such as effective reaction rate - for use in larger-scale models.We present a methodology to simulate multispecies reactive flow through pore-space images obtained from micro-tomography. Using the sequential non-iterative approach, we couple the simulation of the transport equations with an advanced geochemical solver designed specifically for applications that require sequential equilibrium calculations. This geochemical solver uses novel numerical methods for the solution of multiphase chemical equilibrium and kinetics problems in a well-stirred batch model. Our model assumes that reactions can be classified into fast reactions, which are considered to be in equilibrium, and slow reactions, considered to be controlled by kinetics. This assumption of partial equilibrium simplifies the problem by replacing differential equations with algebraic ones. We allow for chemical heterogeneity of the solid phase by associating each voxel to a different mineral and reaction rate. A steady-state flow problem is solved in the pore space using a finite volume method to calculate the velocity field. Then we solve an advection-diffusion equation for the concentration and, modelling each liquid voxel as a well-mixed batch with a solid wall where applicable, we calculate reaction using the aforementioned geochemical solver. Both fluid-fluid and fluid-solid reactions are considered, geometry changes due to dissolution and precipitation are taken into account, and the velocity field is updated. We present the validation tests for acidic brine injected into rock for a range of transport (P

  16. Reactive astrocytes potentiate tumor aggressiveness in a murine glioma resection and recurrence model.

    Science.gov (United States)

    Okolie, Onyinyechukwu; Bago, Juli R; Schmid, Ralf S; Irvin, David M; Bash, Ryan E; Miller, C Ryan; Hingtgen, Shawn D

    2016-12-01

    Surgical resection is a universal component of glioma therapy. Little is known about the postoperative microenvironment due to limited preclinical models. Thus, we sought to develop a glioma resection and recurrence model in syngeneic immune-competent mice to understand how surgical resection influences tumor biology and the local microenvironment. We genetically engineered cells from a murine glioma mouse model to express fluorescent and bioluminescent reporters. Established allografts were resected using image-guided microsurgery. Postoperative tumor recurrence was monitored by serial imaging, and the peritumoral microenvironment was characterized by histopathology and immunohistochemistry. Coculture techniques were used to explore how astrocyte injury influences tumor aggressiveness in vitro. Transcriptome and secretome alterations in injured astrocytes was examined by RNA-seq and Luminex. We found that image-guided resection achieved >90% reduction in tumor volume but failed to prevent both local and distant tumor recurrence. Immunostaining for glial fibrillary acidic protein and nestin showed that resection-induced injury led to temporal and spatial alterations in reactive astrocytes within the peritumoral microenvironment. In vitro, we found that astrocyte injury induced transcriptome and secretome alterations and promoted tumor proliferation, as well as migration. This study demonstrates a unique syngeneic model of glioma resection and recurrence in immune-competent mice. Furthermore, this model provided insights into the pattern of postsurgical tumor recurrence and changes in the peritumoral microenvironment, as well as the impact of injured astrocytes on glioma growth and invasion. A better understanding of the postsurgical tumor microenvironment will allow development of targeted anticancer agents that improve surgery-mediated effects on tumor biology. © The Author(s) 2016. Published by Oxford University Press on behalf of the Society for Neuro

  17. Measurement and modeling of engineered nanoparticle transport and aging dynamics in a reactive porous medium

    Science.gov (United States)

    Naftaly, Aviv; Dror, Ishai; Berkowitz, Brian

    2016-07-01

    A continuous time random walk particle tracking (CTRW-PT) method was employed to model flow cell experiments that measured transport of engineered nanoparticles (ENPs) in a reactive porous medium. The experiments involved a water-saturated medium containing negatively charged, polyacrylamide beads, resembling many natural soils and aquifer materials, and having the same refraction index as water. Negatively and positively charged ENPs were injected into a uniform flow field in a 3-D horizontal flow cell, and the spatial and temporal concentrations of the evolving ENP plumes were obtained via image analysis. As a benchmark, and to calibrate the model, Congo red tracer was employed in 1-D column and 3-D flow cell experiments, containing the same beads. Negatively charged Au and Ag ENPs demonstrated migration patterns resembling those of the tracer but were slightly more dispersive; the transport was well represented by the CTRW-PT model. In contrast, positively charged AgNPs displayed an unusual behavior: establishment of an initial plume of essentially immobilized ENPs, followed by development of a secondary, freely migrating plume. The mobile plume was found to contain ENPs that, with aging, exhibited aggregation and charge inversion, becoming negatively charged and mobile. In this case, the CTRW-PT model was modified to include a probabilistic law for particle immobilization, to account for the decreasing tendency (over distance and time) of the positively charged AgNPs to attach to the porous medium. The agreement between experimental results and modeling suggests that the CTRW-PT framework can account for the non-Fickian and surface-charge-dependent transport and aging exhibited by ENPs in porous media.

  18. Ignition and growth reactive flow modeling of recent HMX/TATB detonation experiments

    Science.gov (United States)

    Tarver, Craig M.

    2017-01-01

    Two experimental studies in which faster HMX detonation waves produced oblique detonation waves in adjoining slower detonating TATB charges were modeled using the Ignition and Growth (I&G) reactive flow detonation model parameters for PBX 9501 (95% HMX / 2.5% Estane / 2.5% BDNPA/F) and PBX 9502 (95% TATB / 5% Kel-F binder). Matignon et al. used X1 explosive (96% HMX / 4% binder) to drive an oblique detonation wave into an attached charge of T2 explosive (97% TATB / 3% binder). The flow angles were measured in the T2 shock initiation region and in steady T2 detonation. Anderson et al. used detonating PBX 9501 slabs of various thicknesses ranging from 0.56 mm to 2.5 mm to create oblique detonation waves in 8 mm thick slabs of PBX 9502. Several diagnostics were employed to: photograph the waves; measure detonation velocities and flow angles; and determine the output of the PBX 9501 slabs, the PBX 9502 slabs, and the "initiation regions" using LiF windows and PDV probes.

  19. Reasoned versus reactive prediction of behaviour: a meta-analysis of the prototype willingness model.

    Science.gov (United States)

    Todd, Jemma; Kothe, Emily; Mullan, Barbara; Monds, Lauren

    2016-01-01

    The prototype willingness model (PWM) was designed to extend expectancy-value models of health behaviour by also including a heuristic, or social reactive pathway, to better explain health-risk behaviours in adolescents and young adults. The pathway includes prototype, i.e., images of a typical person who engages in a behaviour, and willingness to engage in behaviour. The current study describes a meta-analysis of predictive research using the PWM and explores the role of the heuristic pathway and intentions in predicting behaviour. Eighty-one studies met inclusion criteria. Overall, the PWM was supported and explained 20.5% of the variance in behaviour. Willingness explained 4.9% of the variance in behaviour over and above intention, although intention tended to be more strongly related to behaviour than was willingness. The strength of the PWM relationships tended to vary according to the behaviour being tested, with alcohol consumption being the behaviour best explained. Age was also an important moderator, and, as expected, PWM behaviour was best accounted for within adolescent samples. Results were heterogeneous even after moderators were taken into consideration. This meta-analysis provides support for the PWM and may be used to inform future interventions that can be tailored for at-risk populations.

  20. Modeling reactive transport of reclaimed water through large soil columns with different low-permeability layers

    Science.gov (United States)

    Hu, Haizhu; Mao, Xiaomin; Barry, D. A.; Liu, Chengcheng; Li, Pengxiang

    2015-03-01

    The efficacy of different proportions of silt-loam/bentonite mixtures overlying a vadose zone in controlling solute leaching to groundwater was quantified. Laboratory experiments were carried out using three large soil columns, each packed with 200-cm-thick riverbed soil covered by a 2-cm-thick bentonite/silt-loam mixture as the low-permeability layer (with bentonite mass accounting for 12, 16 and 19 % of the total mass of the mixture). Reclaimed water containing ammonium (NH4 +), nitrate (NO3 -), organic matter (OM), various types of phosphorus and other inorganic salts was applied as inflow. A one-dimensional mobile-immobile multi-species reactive transport model was used to predict the preferential flow and transport of typical pollutants through the soil columns. The simulated results show that the model is able to predict the solute transport in such conditions. Increasing the amount of bentonite in the low-permeability layer improves the removal of NH4 + and total phosphorous (TP) because of the longer contact time and increased adsorption capacity. The removal of NH4 + and OM is mainly attributed to adsorption and biodegradation. The increase of TP and NO3 - concentration mainly results from discharge and nitrification in riverbed soils, respectively. This study underscores the role of low-permeability layers as barriers in groundwater protection. Neglect of fingers or preferential flow may cause underestimation of pollution risk.

  1. Characterization of model peptide adducts with reactive metabolites of naphthalene by mass spectrometry.

    Directory of Open Access Journals (Sweden)

    Nathalie T Pham

    Full Text Available Naphthalene is a volatile polycyclic aromatic hydrocarbon generated during combustion and is a ubiquitous chemical in the environment. Short term exposures of rodents to air concentrations less than the current OSHA standard yielded necrotic lesions in the airways and nasal epithelium of the mouse, and in the nasal epithelium of the rat. The cytotoxic effects of naphthalene have been correlated with the formation of covalent protein adducts after the generation of reactive metabolites, but there is little information about the specific sites of adduction or on the amino acid targets of these metabolites. To better understand the chemical species produced when naphthalene metabolites react with proteins and peptides, we studied the formation and structure of the resulting adducts from the incubation of model peptides with naphthalene epoxide, naphthalene diol epoxide, 1,2-naphthoquinone, and 1,4-naphthoquinone using high resolution mass spectrometry. Identification of the binding sites, relative rates of depletion of the unadducted peptide, and selectivity of binding to amino acid residues were determined. Adduction occurred on the cysteine, lysine, and histidine residues, and on the N-terminus. Monoadduct formation occurred in 39 of the 48 reactions. In reactions with the naphthoquinones, diadducts were observed, and in one case, a triadduct was detected. The results from this model peptide study will assist in data interpretation from ongoing work to detect peptide adducts in vivo as markers of biologic effect.

  2. Determination of reactivity parameters of model carbons, cokes and flame-chars

    DEFF Research Database (Denmark)

    Sørensen, Lasse Holst; Gjernes, Erik; Jessen, Thomas

    1996-01-01

    Reactivity profiles are defined and measured with thermogravimetry for a dense metallurgical Longyear coke, a polymer-derived porous active carbon, Carboxen 1000, and three flame-chars, Illinois #6, Pittsburgh #8 and New Mexico Blue #1. For each sample it is found that the reactivity profile can...... range of 130-133 kJ/mol. For Carboxen n=0.91 and E=146 kJ/mol. The reactivity differences between the coal chars are proposed mainly due to variations in the physical structure. Over the pressure-temperature domain examined reactivity varies considerably, but the structural profile is approximately...... invariant, i.e. each sample exhibits consistently the same structural evolution for a broad span of kinetic conditions. The structural profile is different for each carbonaceous material. In the 20-80% burn-off range, Carboxen undergoes a four-fold increase in reactivity, while for coal-derived chars...

  3. Numerical modeling of coupled thermal chemical reactive transport: simulation of a heat storage system

    Science.gov (United States)

    Shao, H.; Watanabe, N.; Singh, A. K.; Nagel, T.; Linder, M.; Woerner, A.; Kolditz, O.

    2012-12-01

    As a carbon-free energy supply technology, the operation time and final energy output of thermal solar power plants can be greatly extended if efficient thermal storage systems are applied. One of the proposed design of such system is to utilize reversible thermochemical reactions and its embedded reaction enthalpy, e.g. the Ca(OH)2/CaO hydration circle, in a fixed-bed gas-solid reactor (Schaube et al. 2011) The modeling of such a storage system involves multiple strongly-coupled physical and chemical processes. Seepage velocity is calculated by the nonlinear Forchheimer law. Gas phase density and viscosity are temperature, pressure and composition dependent. Also, heat transfer between gas and solid phases is largely influenced by the exothermal heat produced by the hydration of calcium oxide. Numerical solution of four governing PDEs include the mass balance, reactive transport, heat balance equations for gas and solid phases, which are implemented into the open source scientific software OpenGeoSys in a monolithic way. Based on it, a 2D numerical model, considering the boundary heat loss of the system, was set up to simulate the energy-storage and release circle. The high performance computing techniques were employed in two stages. First, the dynamic behavior of the heat storage system is simulated on a parallel platform. Second, a large number of processors are employed to perform sensitivity analysis, whereas the reaction rates and efficiency factor of heat transfer are parameterized so that the measured and simulated temperature profile fit with each other. The model showed that heat transfer coefficient between solid and gas phase, grain size of the filling material will influence the final performance greatly. By varying these factors, the calibrated model will be further applied to optimize the design of such energy storage system.

  4. Numerical Modelling of Multi-Phase Multi-Component Reactive Transport in the Earth's interior

    Science.gov (United States)

    Oliveira, Beñat; Afonso, Juan Carlos; Zlotnik, Sergio; Tilhac, Romain

    2017-04-01

    We present a conceptual and numerical approach to model processes in the Earth's interior that involve multiple phases that simultaneously interact thermally, mechanically and chemically. The approach is truly multiphase in the sense that each dynamic phase is explicitly modelled with an individual set of mass, momentum, energy and chemical mass balance equations coupled via interfacial interaction terms. It is also truly multi-component in the sense that the compositions of the system and its constituent thermodynamic phases are expressed by a full set of fundamental chemical components (e.g. SiO_2, Al_2O_3, MgO, etc) rather than proxies. In contrast to previous approaches these chemical components evolve, react with, and partition into, different phases with different physical properties according to an internally-consistent thermodynamic model. This enables a thermodynamically-consistent coupling of the governing set of balance equations. Interfacial processes such as surface tensions and/or surface energy contributions to the dynamics and energetics of the system are also taken into account. The model presented here describes the evolution of systems governed by Multi-Phase Multi-Component Reactive Transport (MPMCRT) based on Ensemble Averaging and Classical Irreversible Thermodynamics principles. This novel approach provides a flexible platform to study the dynamics and non-linear feedbacks occurring within various natural systems at different scales. This notably includes major- and trace-element transport, diffusion-controlled trace-element re-equilibration or rheological changes associated with melt generation and migration in the Earth's mantle.

  5. Functional Group Analysis for Diesel-like Mixing-Controlled Compression Ignition Combustion Blendstocks

    Energy Technology Data Exchange (ETDEWEB)

    Gaspar, Daniel J.; McCormick, Robert L.; Polikarpov, Evgueni; Fioroni, Gina; George, Anthe; Albrecht, Karl O.

    2016-12-30

    This report addresses the suitability of hydrocarbon and oxygenate functional groups for use as a diesel-like fuel blending component in an advanced, mixing-controlled, compression ignition combustion engine. The functional groups are chosen from those that could be derived from a biomass feedstock, and represent a full range of chemistries. This first systematic analysis of functional groups will be of value to all who are pursuing new bio-blendstocks for diesel-like fuels.

  6. Clayey cap-rocks reactivity in presence of CO2 in deep geological storage conditions: experimentation/modeling integrated approach

    International Nuclear Information System (INIS)

    Credoz, A.

    2009-10-01

    CO 2 capture, transport and geological storage is one of the main solutions considered in the short and medium term to reduce CO 2 and others greenhouse gases emissions towards the atmosphere, by storing CO 2 in deeper geological reservoirs during 100 to 10 000 years. This Ph-D study offers a multi-scale vision of complex clayey cap-rocks reactivity and evolution. These formations are identified for the CO 2 containment and sealing into the reservoir. From the experimental scale on purified clay minerals to integrative modeling at high space and time scales, the strategy developed allowed identifying the main geochemical processes, to check the good agreement between experiment and modeling, and to lay emphasis the operational impacts on long-term cap-rocks integrity. Carbonated cements alteration is likely to open cap-rock porosity and to create preferential reactive pathway for reactive fluid flow. Besides, this could alter the cap-rock structure and the global geo-mechanic properties. Clay minerals alteration, including the illitization process, reduces the clay fraction volume but considerably limits the porosity increase. The illitization process in acidic conditions determined experimentally and by modeling at low and high scale, is coupled with silica precipitation. The final porosity increase control results of these two reactive processes balance. By a fundamental side, this study reveals new kinetic parameters of clay minerals and highlights new structural transformations. By an operational side, this study contributes to the acquisition of qualitative data (long-term reactive pathways of clayey cap-rocks, coupled reactivity carbonates/clays) and quantitative data (CO 2 penetration distance into the cap-rock) to partly answer to the performance and safety assessment CO 2 capture and geological storage. (author)

  7. Reduction of Mn-oxides by ferrous iron in a flow system: column experiment and reactive transport modeling

    DEFF Research Database (Denmark)

    Postma, Diederik Jan; Appelo, C. A. J.

    2000-01-01

    (OH)3, Mn21 and H1. The protons are transported downstream and cause the disproportionation of MnOOH at a separate reaction front. Between the two Mn reaction fronts, the dissolution and precipitation of Fe(OH)3 and Al(OH)3 act as proton buffers. Reactive transport modeling, using the code PHREEQC 2...

  8. Reactive Power based Model Reference Neural Learning Adaptive System for Speed Estimation in Sensor-less Induction Motor Drives

    Directory of Open Access Journals (Sweden)

    K Sedhuraman

    2012-12-01

    Full Text Available In this paper, a novel reactive power based model reference neural learning adaptive system (RP-MRNLAS is proposed. The model reference adaptive system (MRAS based speed estimation is one of the most popular methods used for sensor-less controlled induction motor drives. In conventional MRAS, the error adaptation is done using a Proportional-integral-(PI. The non-linear mapping capability of a neural network (NN and the powerful learning algorithms have increased the applications of NN in power electronics and drives. Thus, a neural learning algorithm is used for the adaptation mechanism in MRAS and is often referred to as a model reference neural learning adaptive system (MRNLAS. In MRNLAS, the error between the reference and neural learning adaptive models is back propagated to adjust the weights of the neural network for rotor speed estimation. The two different methods of MRNLAS are flux based (RF-MRNLAS and reactive power based (RP-MRNLAS. The reactive power- based methods are simple and free from integral equations as compared to flux based methods. The advantage of the reactive power based method and the NN learning algorithms are exploited in this work to yield a RPMRNLAS. The performance of the proposed RP-MRNLAS is analyzed extensively. The proposed RP-MRNLAS is compared in terms of accuracy and integrator drift problems with popular rotor flux-based MRNLAS for the same system and validated through Matlab/Simulink. The superiority of the RP- MRNLAS technique is demonstrated

  9. A consistent geochemical modelling approach for the leaching and reactive transport of major and trace elements in MSWI bottom ash

    NARCIS (Netherlands)

    Dijkstra, J.J.; Meeussen, J.C.L.; Sloot, van der H.A.; Comans, R.N.J.

    2008-01-01

    To improve the long-term environmental risk assessment of waste applications, a predictive "multi-surface" modelling approach has been developed to simultaneously predict the leaching and reactive transport of a broad range of major and trace elements (i.e., pH, Na, Al, Fe, Ca, SO4, Mg, Si, PO4,

  10. Patterns of Children's Adrenocortical Reactivity to Interparental Conflict and Associations with Child Adjustment: A Growth Mixture Modeling Approach

    Science.gov (United States)

    Koss, Kalsea J.; George, Melissa R. W.; Davies, Patrick T.; Cicchetti, Dante; Cummings, E. Mark; Sturge-Apple, Melissa L.

    2013-01-01

    Examining children's physiological functioning is an important direction for understanding the links between interparental conflict and child adjustment. Utilizing growth mixture modeling, the present study examined children's cortisol reactivity patterns in response to a marital dispute. Analyses revealed three different patterns of cortisol…

  11. Reactive transport modeling in variably saturated porous media with OGS-IPhreeqc

    Science.gov (United States)

    He, W.; Beyer, C.; Fleckenstein, J. H.; Jang, E.; Kalbacher, T.; Shao, H.; Wang, W.; Kolditz, O.

    2014-12-01

    Worldwide, sustainable water resource management becomes an increasingly challenging task due to the growth of population and extensive applications of fertilizer in agriculture. Moreover, climate change causes further stresses to both water quantity and quality. Reactive transport modeling in the coupled soil-aquifer system is a viable approach to assess the impacts of different land use and groundwater exploitation scenarios on the water resources. However, the application of this approach is usually limited in spatial scale and to simplified geochemical systems due to the huge computational expense involved. Such computational expense is not only caused by solving the high non-linearity of the initial boundary value problems of water flow in the unsaturated zone numerically with rather fine spatial and temporal discretization for the correct mass balance and numerical stability, but also by the intensive computational task of quantifying geochemical reactions. In the present study, a flexible and efficient tool for large scale reactive transport modeling in variably saturated porous media and its applications are presented. The open source scientific software OpenGeoSys (OGS) is coupled with the IPhreeqc module of the geochemical solver PHREEQC. The new coupling approach makes full use of advantages from both codes: OGS provides a flexible choice of different numerical approaches for simulation of water flow in the vadose zone such as the pressure-based or mixed forms of Richards equation; whereas the IPhreeqc module leads to a simplification of data storage and its communication with OGS, which greatly facilitates the coupling and code updating. Moreover, a parallelization scheme with MPI (Message Passing Interface) is applied, in which the computational task of water flow and mass transport is partitioned through domain decomposition, whereas the efficient parallelization of geochemical reactions is achieved by smart allocation of computational workload over

  12. Reactive transport modeling in the subsurface environment with OGS-IPhreeqc

    Science.gov (United States)

    He, Wenkui; Beyer, Christof; Fleckenstein, Jan; Jang, Eunseon; Kalbacher, Thomas; Naumov, Dimitri; Shao, Haibing; Wang, Wenqing; Kolditz, Olaf

    2015-04-01

    Worldwide, sustainable water resource management becomes an increasingly challenging task due to the growth of population and extensive applications of fertilizer in agriculture. Moreover, climate change causes further stresses to both water quantity and quality. Reactive transport modeling in the coupled soil-aquifer system is a viable approach to assess the impacts of different land use and groundwater exploitation scenarios on the water resources. However, the application of this approach is usually limited in spatial scale and to simplified geochemical systems due to the huge computational expense involved. Such computational expense is not only caused by solving the high non-linearity of the initial boundary value problems of water flow in the unsaturated zone numerically with rather fine spatial and temporal discretization for the correct mass balance and numerical stability, but also by the intensive computational task of quantifying geochemical reactions. In the present study, a flexible and efficient tool for large scale reactive transport modeling in variably saturated porous media and its applications are presented. The open source scientific software OpenGeoSys (OGS) is coupled with the IPhreeqc module of the geochemical solver PHREEQC. The new coupling approach makes full use of advantages from both codes: OGS provides a flexible choice of different numerical approaches for simulation of water flow in the vadose zone such as the pressure-based or mixed forms of Richards equation; whereas the IPhreeqc module leads to a simplification of data storage and its communication with OGS, which greatly facilitates the coupling and code updating. Moreover, a parallelization scheme with MPI (Message Passing Interface) is applied, in which the computational task of water flow and mass transport is partitioned through domain decomposition, whereas the efficient parallelization of geochemical reactions is achieved by smart allocation of computational workload over

  13. Reactive transport in porous media for CO2 sequestration: Pore scale modeling using the lattice Boltzmann method

    Science.gov (United States)

    Gao, Jinfang; Xing, Huilin; Tian, Zhiwei; Pearce, Julie K.; Sedek, Mohamed; Golding, Suzanne D.; Rudolph, Victor

    2017-01-01

    Injection of CO2 subsurface may lead to chemical reactivity of rock where CO2 is dissolved in groundwater. This process can modify pore networks to increase or decrease porosity through mineral dissolution and precipitation. A lattice Boltzmann (LB) based computational model study on the pore scale reactive transport in three dimensional heterogeneous porous media (sandstone consisting of both reactive and non-reactive minerals) is described. This study examines how fluid transport in porous materials subject to reactive conditions is affected by unsteady state local reactions and unstable dissolution fronts. The reaction of a calcite cemented core sub-plug from the Hutton Sandstone of the Surat Basin, Australia, is used as a study case. In particular, the work studies the interaction of acidic fluid (an aqueous solution with an elevated concentration of carbonic acid) with reactive (e.g. calcite) and assumed non-reactive (e.g. quartz) mineral surfaces, mineral dissolution and mass transfer, and resultant porosity change. The proposed model is implemented in our custom LBM code and suitable for studies of multiple mineral reactions with disparate reaction rates. A model for carbonic acid reaction with calcite cemented sandstone in the CO2-water-rock system is verified through laboratory experimental data including micro-CT characterization before and after core reaction at reservoir conditions. The experimentally validated model shows: (1) the dissolution of calcite cement forms conductive channels at the pore scale, and enables the generation of pore throats and connectivity; (2) the model is able to simulate the reaction process until the reaction equilibrium status is achieved (around 1440 days); (3) calcite constituting a volume of around 9.6% of the whole core volume is dissolved and porosity is consequently increased from 1.1% to 10.7% on reaching equilibrium; (4) more than a third of the calcite (constituting 7.4% of the total core volume) is unaffected

  14. Column Testing and 1D Reactive Transport Modeling to Evaluate Uranium Plume Persistence Processes

    Science.gov (United States)

    Johnson, R. H.; Morrison, S.; Morris, S.; Tigar, A.; Dam, W. L.; Dayvault, J.

    2015-12-01

    At many U.S. Department of Energy Office of Legacy Management sites, 100 year natural flushing was selected as a remedial option for groundwater uranium plumes. However, current data indicate that natural flushing is not occurring as quickly as expected and solid-phase and aqueous uranium concentrations are persistent. At the Grand Junction, Colorado office site, column testing was completed on core collected below an area where uranium mill tailings have been removed. The total uranium concentration in this core was 13.2 mg/kg and the column was flushed with laboratory-created water with no uranium and chemistry similar to the nearby Gunnison River. The core was flushed for a total of 91 pore volumes producing a maximum effluent uranium concentration of 6,110 μg/L at 2.1 pore volumes and a minimum uranium concentration of 36.2 μg/L at the final pore volume. These results indicate complex geochemical reactions at small pore volumes and a long tailing affect at greater pore volumes. Stop flow data indicate the occurrence of non-equilibrium processes that create uranium concentration rebound. These data confirm the potential for plume persistence, which is occurring at the field scale. 1D reactive transport modeling was completed using PHREEQC (geochemical model) and calibrated to the column test data manually and using PEST (inverse modeling calibration routine). Processes of sorption, dual porosity with diffusion, mineral dissolution, dispersion, and cation exchange were evaluated separately and in combination. The calibration results indicate that sorption and dual porosity are major processes in explaining the column test data. These processes are also supported by fission track photographs that show solid-phase uranium residing in less mobile pore spaces. These procedures provide valuable information on plume persistence and secondary source processes that may be used to better inform and evaluate remedial strategies, including natural flushing.

  15. Inference of reactive transport model parameters using a Bayesian multivariate approach

    Science.gov (United States)

    Carniato, Luca; Schoups, Gerrit; van de Giesen, Nick

    2014-08-01

    Parameter estimation of subsurface transport models from multispecies data requires the definition of an objective function that includes different types of measurements. Common approaches are weighted least squares (WLS), where weights are specified a priori for each measurement, and weighted least squares with weight estimation (WLS(we)) where weights are estimated from the data together with the parameters. In this study, we formulate the parameter estimation task as a multivariate Bayesian inference problem. The WLS and WLS(we) methods are special cases in this framework, corresponding to specific prior assumptions about the residual covariance matrix. The Bayesian perspective allows for generalizations to cases where residual correlation is important and for efficient inference by analytically integrating out the variances (weights) and selected covariances from the joint posterior. Specifically, the WLS and WLS(we) methods are compared to a multivariate (MV) approach that accounts for specific residual correlations without the need for explicit estimation of the error parameters. When applied to inference of reactive transport model parameters from column-scale data on dissolved species concentrations, the following results were obtained: (1) accounting for residual correlation between species provides more accurate parameter estimation for high residual correlation levels whereas its influence for predictive uncertainty is negligible, (2) integrating out the (co)variances leads to an efficient estimation of the full joint posterior with a reduced computational effort compared to the WLS(we) method, and (3) in the presence of model structural errors, none of the methods is able to identify the correct parameter values.

  16. Modeling of multi-phase interactions of reactive nitrogen between snow and air in Antarctica

    Science.gov (United States)

    McCrystall, M.; Chan, H. G. V.; Frey, M. M.; King, M. D.

    2016-12-01

    In polar and snow-covered regions, the snowpack is an important link between atmospheric, terrestrial and oceanic systems. Trace gases, including nitrogen oxides, produced via photochemical reactions in snow are partially released to the lower atmosphere with considerable impact on its composition. However, the post-depositional processes that change the chemical composition and physical properties of the snowpack are still poorly understood. Most current snow chemistry models oversimplify as they assume air-liquid interactions and aqueous phase chemistry taking place at the interface between the snow grain and air. Here, we develop a novel temperature dependent multi-phase (gas-liquid-ice) physical exchange model for reactive nitrogen. The model is validated with existing year-round observations of nitrate in the top 0.5-2 cm of snow and the overlying atmosphere at two very different Antarctic locations: Dome C on the East Antarctic Plateau with very low annual mean temperature (-54ºC) and accumulation rate (rate and high background level of sea salt aerosol. We find that below the eutectic temperature of the H2O/dominant ion mixture the surface snow nitrate is controlled by kinetic adsorption onto the surface of snow grains followed by grain diffusion. Above the eutectic temperature, in addition to the former two processes, thermodynamic equilibrium of HNO3 between interstitial air and liquid water pockets, possibly present at triple junctions or grooves at grain boundaries, greatly enhances the nitrate uptake by snow in agreement with the concentration peak observed in summer.

  17. Modelization of reactive transport: application to the dedolomitization (Institut del Ciencies de la Tierr, CSIC, Barcelona (ES))

    International Nuclear Information System (INIS)

    Ayora, C.; Taberner, C.; Samper, J.

    1994-01-01

    The replacement of dolomite with calcite (dedolomization) has been analyzed by means of two numerical models of reactive transport. The results of successive calculations under different scenarios have been compared with the observations made on the dedolomites developed on the Triassic strata from Prades (Tarragona, Spain). The model based on the local equilibrium assumption for water-rock interaction does not predict the development of the porosity associated to the replacement. The model based on kinetic laws for mineral dissolution and precipitation does predict the observed proportions of calcite, dolomite and porosity. The result of modeling under kinetic laws is sensitive to parameters such as the flow velocity, the chemical composition of the recharge water and the reactive surface of the minerals. The replacement and associated porosity is only formed for infiltration flows higher than 100 mm/year. The water has a neutral to slightly alkaline pH, far from equilibrium with carbonates and the atmosphere. The calcium concentrations must be one order of magnitude higher the average of surficial waters, probably due to sulfate dissolution. The reactive surface of dolomite has been estimated from a simple geometric model of fractures, whereas that of calcite has been inferred from calculations based on nucleation and crystal growth theory. The reactive surface of calcite appears to be several orders of magnitude lower than that of dolomite, in agreement with what is required for reactive transport calculations to generate porosity. The dedolomization and associated porosity takes place in the first meter of aquifers, whereas downstream the replacement vanishes and does not create porosity

  18. Modeling of reactive transport with particle tracking and kernel density estimators

    OpenAIRE

    Rahbaralam, Maryam

    2018-01-01

    Random walk particle tracking methods are a computationally efficient family of methods to solve reactive transport problems. While the number of particles in most realistic applications is in the order of 10^6 - 10^9, the number of reactive molecules even in diluted systems might be in the order of fractions of the Avogadro number. Thus, each particle actually represents a group of potentially reactive molecules. The use of a low number of particles may result not only in loss of accuracy, b...

  19. Reactivation in working memory: an attractor network model of free recall.

    Directory of Open Access Journals (Sweden)

    Anders Lansner

    Full Text Available The dynamic nature of human working memory, the general-purpose system for processing continuous input, while keeping no longer externally available information active in the background, is well captured in immediate free recall of supraspan word-lists. Free recall tasks produce several benchmark memory phenomena, like the U-shaped serial position curve, reflecting enhanced memory for early and late list items. To account for empirical data, including primacy and recency as well as contiguity effects, we propose here a neurobiologically based neural network model that unifies short- and long-term forms of memory and challenges both the standard view of working memory as persistent activity and dual-store accounts of free recall. Rapidly expressed and volatile synaptic plasticity, modulated intrinsic excitability, and spike-frequency adaptation are suggested as key cellular mechanisms underlying working memory encoding, reactivation and recall. Recent findings on the synaptic and molecular mechanisms behind early LTP and on spiking activity during delayed-match-to-sample tasks support this view.

  20. Reactivation in Working Memory: An Attractor Network Model of Free Recall

    Science.gov (United States)

    Lansner, Anders; Marklund, Petter; Sikström, Sverker; Nilsson, Lars-Göran

    2013-01-01

    The dynamic nature of human working memory, the general-purpose system for processing continuous input, while keeping no longer externally available information active in the background, is well captured in immediate free recall of supraspan word-lists. Free recall tasks produce several benchmark memory phenomena, like the U-shaped serial position curve, reflecting enhanced memory for early and late list items. To account for empirical data, including primacy and recency as well as contiguity effects, we propose here a neurobiologically based neural network model that unifies short- and long-term forms of memory and challenges both the standard view of working memory as persistent activity and dual-store accounts of free recall. Rapidly expressed and volatile synaptic plasticity, modulated intrinsic excitability, and spike-frequency adaptation are suggested as key cellular mechanisms underlying working memory encoding, reactivation and recall. Recent findings on the synaptic and molecular mechanisms behind early LTP and on spiking activity during delayed-match-to-sample tasks support this view. PMID:24023690

  1. Experiment and Reactive-Burn Modeling in the RDX Based Explosive XTX 8004

    Science.gov (United States)

    Johnson, Carl; Murphy, Mike; Gustavsen, Rick; Jackson, Scott; Vincent, Samuel

    2015-06-01

    XTX 8004 consists of 80 wt. % cyclotrimethylenetrinitramine (RDX), and 20 wt. % Sylgard 182, a silicone rubber used as a binder. Nominal density is 1.5 g/cm3. Uncured XTX 8004 is putty like and can be molded or extruded. The XTX 8004 detonation product Hugoniot calibration was obtained from cylinder tests using a genetic algorithm approach to parameterize a Jones-Wilkins-Lee (JWL) equation of state. Additionally, we conducted four gas-gun experiments that were instrumented with embedded electromagnetic particle velocity gauges. These provided wave profiles to which we calibrated an Ignition and Growth reactive burn (IGRB) model in ALE3D for 1-D shock to detonation transitions. Further, acceptor and donor XTX 8004 were extruded into opposite sides of a monolithic polymethylmethacrylate (PMMA) block with a known thickness of PMMA forming the attenuator plate, the so-called monolithic gap test (MGT). Detonation and initiation in the XTX 8004 was recorded using multiple ultra-high-speed images of the position of the shock front in the PMMA. Input to the acceptor charge was estimated from stress wave profiles photographed inside the attenuator as well as with photonic Doppler velocimetry (PDV) measurements of the free surface velocity beneath the attenuator plate. Results were simulated using IGRB in ALE3D. Parameterization of IGRB to 1-D vs. 2-D experiments will be discussed.

  2. Atovaquone Nanosuspensions Show Excellent Therapeutic Effect in a New Murine Model of Reactivated Toxoplasmosis

    Science.gov (United States)

    Schöler, Nadja; Krause, Karsten; Kayser, Oliver; Müller, Rainer H.; Borner, Klaus; Hahn, Helmut; Liesenfeld, Oliver

    2001-01-01

    Immunocompromised patients are at risk of developing toxoplasma encephalitis (TE). Standard therapy regimens (including sulfadiazine plus pyrimethamine) are hampered by severe side effects. While atovaquone has potent in vitro activity against Toxoplasma gondii, it is poorly absorbed after oral administration and shows poor therapeutic efficacy against TE. To overcome the low absorption of atovaquone, we prepared atovaquone nanosuspensions (ANSs) for intravenous (i.v.) administration. At concentrations higher than 1.0 μg/ml, ANS did not exert cytotoxicity and was as effective as free atovaquone (i.e., atovaquone suspended in medium) against T. gondii in freshly isolated peritoneal macrophages. In a new murine model of TE that closely mimics reactivated toxoplasmosis in immunocompromised hosts, using mice with a targeted mutation in the gene encoding the interferon consensus sequence binding protein, i.v.-administered ANS doses of 10.0 mg/kg of body weight protected the animals against development of TE and death. Atovaquone was detectable in the sera, brains, livers, and lungs of mice by high-performance liquid chromatography. Development of TE and mortality in mice treated with 1.0- or 0.1-mg/kg i.v. doses of ANS did not differ from that in mice treated orally with 100 mg of atovaquone/kg. In conclusion, i.v. ANSs may prove to be an effective treatment alternative for patients with TE. PMID:11353624

  3. Reactive flow models of the Anarraaq Zn-Pb-Ag deposit, Red Dog district, Alaska

    Science.gov (United States)

    Schardt, Christian; Garven, Grant; Kelley, Karen D.; Leach, David L.

    2008-09-01

    The Red Dog ore deposit district in the Brooks Range of northern Alaska is host to several high-grade, shale-hosted Zn + Pb deposits. Due to the complex history and deformation of these ore deposits, the geological and hydrological conditions at the time of formation are poorly understood. Using geological observations and fluid inclusion data as constraints, numerical heat and fluid flow simulations of the Anarraaq ore deposit environment and coupled reactive flow simulations of a section of the ore body were conducted to gain more insight into the conditions of ore body formation. Results suggest that the ore body and associated base metal zonation may have formed by the mixing of oxidized, saline, metal-bearing hydrothermal fluids (<200°C) with reducing, HS-rich pore fluids within radiolarite-rich host rocks. Sphalerite and galena concentrations and base metal sulfide distribution are primarily controlled by the nature of the pore fluids, i.e., the extent and duration of the HS- source. Forward modeling results also predict the distribution of pyrite and quartz in agreement with field observations and indicate a reaction front moving from the initial mixing interface into the radiolarite rocks. Heuristic mass calculations suggest that ore grades and base metal accumulation comparable to those found in the field (18% Zn, 5% Pb) are predicted to be reached after about 0.3 My for initial conditions (30 ppm Zn, 3 ppm Pb; 20% deposition efficiency).

  4. Oxygen pathway modeling estimates high reactive oxygen species production above the highest permanent human habitation.

    Directory of Open Access Journals (Sweden)

    Isaac Cano

    Full Text Available The production of reactive oxygen species (ROS from the inner mitochondrial membrane is one of many fundamental processes governing the balance between health and disease. It is well known that ROS are necessary signaling molecules in gene expression, yet when expressed at high levels, ROS may cause oxidative stress and cell damage. Both hypoxia and hyperoxia may alter ROS production by changing mitochondrial Po2 (PmO2. Because PmO2 depends on the balance between O2 transport and utilization, we formulated an integrative mathematical model of O2 transport and utilization in skeletal muscle to predict conditions to cause abnormally high ROS generation. Simulations using data from healthy subjects during maximal exercise at sea level reveal little mitochondrial ROS production. However, altitude triggers high mitochondrial ROS production in muscle regions with high metabolic capacity but limited O2 delivery. This altitude roughly coincides with the highest location of permanent human habitation. Above 25,000 ft., more than 90% of exercising muscle is predicted to produce abnormally high levels of ROS, corresponding to the "death zone" in mountaineering.

  5. Numerical Simulations of High Reactivity Gasoline Fuel Sprays under Vaporizing and Reactive Conditions

    KAUST Repository

    Mohan, Balaji

    2018-04-03

    Gasoline compression ignition (GCI) engines are becoming more popular alternative for conventional spark engines to harvest the advantage of high volatility. Recent experimental study demonstrated that high reactivity gasoline fuel can be operated in a conventional mixing controlled combustion mode producing lower soot emissions than that of diesel fuel under similar efficiency and NOx level [1]. Therefore, there is much interest in using gasoline-like fuels in compression ignition engines. In order to improve the fidelity of simulation-based GCI combustion system development, it is mandatory to enhance the prediction of spray combustion of gasoline-like fuels. The purpose of this study is to model the spray characteristics of high reactivity gasoline fuels and validate the models with experimental results obtained through an optically accessible constant volume vessel under vaporizing [2] and reactive conditions [3]. For reacting cases, a comparison of PRF and KAUST multi-component surrogate (KMCS) mechanism was done to obtain good agreement with the experimental ignition delay. From this study, some recommendations were proposed for GCI combustion modelling framework using gasoline like fuels.

  6. Review of pore network modelling of porous media: experimental characterisations, network constructions and applications to reactive transport

    OpenAIRE

    Xiong, Qingrong; Baychev, Todor; Jivkov, Andrey

    2016-01-01

    Pore network models have been applied widely for simulating a variety of different physical and chemical processes, including phase exchange, non-Newtonian displacement, non-Darcy flow, reactive transport and thermodynamically consistent oil layers. The realism of such modelling, i.e. the credibility of their predictions, depends to a large extent on the quality of the correspondence between the pore space of a given medium and the pore network constructed as its representation. The main expe...

  7. A Model-Based Methodology for Integrated Design and Operation of Reactive Distillation Processes

    DEFF Research Database (Denmark)

    Mansouri, Seyed Soheil; Sales-Cruz, Mauricio; Huusom, Jakob Kjøbsted

    2015-01-01

    calculation of reactive bubble points. For an energy-efficient design, the driving-forc eapproach (to determine the optimal feed location) for a reactive system has been employed. For both thereactive McCabe-Thiele and driving force method, vapor-liquid equilibrium data are based on elements. Thereactive...... bubble point algorithm is used to compute the reactive vapor-liquid equilibrium data set.The operation of the RDC at the highest driving force and other candidate points is compared through openloop and closed-loop analysis. By application of this methodology it is shown that designing the process atthe...... maximum driving force results in an energy efficient and operable design. It is verified that the reactive distillation design option is less sensitive to the disturbances in the feed at the highest driving force and hasthe inherent ability to reject disturbances....

  8. Reactive Power Compensation Method Considering Minimum Effective Reactive Power Reserve

    Science.gov (United States)

    Gong, Yiyu; Zhang, Kai; Pu, Zhang; Li, Xuenan; Zuo, Xianghong; Zhen, Jiao; Sudan, Teng

    2017-05-01

    According to the calculation model of minimum generator reactive power reserve of power system voltage stability under the premise of the guarantee, the reactive power management system with reactive power compensation combined generator, the formation of a multi-objective optimization problem, propose a reactive power reserve is considered the minimum generator reactive power compensation optimization method. This method through the improvement of the objective function and constraint conditions, when the system load growth, relying solely on reactive power generation system can not meet the requirement of safe operation, increase the reactive power reserve to solve the problem of minimum generator reactive power compensation in the case of load node.

  9. Mixing-controlled biodegradation in a toluene plume — Results from two-dimensional laboratory experiments

    Science.gov (United States)

    Bauer, Robert D.; Maloszewski, Piotr; Zhang, Yanchun; Meckenstock, Rainer U.; Griebler, Christian

    2008-02-01

    Various abiotic and biotic processes such as sorption, dilution, and degradation are known to affect the fate of organic contaminants, such as petroleum hydrocarbons in saturated porous media. Reactive transport modeling of such plumes indicates that the biodegradation of organic pollutants is, in many cases, controlled by mixing and therefore occurs locally at the plume's fringes, where electron donors and electron-acceptors mix. Herein, we aim to test whether this hypothesis can be verified by experimental results obtained from aerobic and anaerobic degradation experiments in two-dimensional sediment microcosms. Toluene was selected as a model compound for oxidizable contaminants. The two-dimensional microcosm was filled with quartz sand and operated under controlled flow conditions simulating a contaminant plume in otherwise uncontaminated groundwater. Aerobic degradation of toluene by Pseudomonas putida mt-2 reduced a continuous 8.7 mg L - 1 toluene concentration by 35% over a transport distance of 78 cm in 15.5 h. In comparison, under similar conditions Aromatoleum aromaticum strain EbN1 degraded 98% of the toluene infiltrated using nitrate (68.5 ± 6.2 mg L - 1 ) as electron acceptor. A major part of the biodegradation activity was located at the plume fringes and the slope of the electron-acceptor gradient was steeper during periods of active biodegradation. The distribution of toluene and the significant overlap of nitrate at the plume's fringe indicate that biokinetic and/or microscale transport processes may constitute additional limiting factors. Experimental data is corroborated with results from a reactive transport model using double Monod kinetics. The outcome of the study shows that in order to simulate degradation in contaminant plumes, detailed data sets are required to test the applicability of models. These will have to deal with the incorporation of existing parameters coding for substrate conversion kinetics and microbial growth.

  10. Quick Look Report for Chemical Reactivity Modeling of Various Multi-Canister Overpack Breaches

    International Nuclear Information System (INIS)

    Bratton, Robert Lawrence

    2002-01-01

    This report makes observations or shows trends in the response and does not specifically provide conclusions or predict the onset of bulk uranium oxidation safety margins based on hole size. Comprehensive analysis will be provided in the future. The report should animate discussions about the results and what should be analyzed further in the final analysis. This report intends only to show the response of the breached multi-canister overpack (MCO) as a function of event time using the GOTH( ) SNF computer code. The response will be limited to physical quantities available on the exterior of the MCO. The GOTH( ) SNF model is approximate, because not all physical phenomenon was included in the model. Error estimates in the response are not possible at this time, because errors in the actual physical data are not known. Sensitivities in the results from variations in the physical data have not been pursued at this time, either. This effort was undertaken by the National Spent Nuclear Fuel Program to evaluate potential chemical reactivity issues of a degraded uranium metal spent nuclear fuel using the MCO fully loaded with Mark IV N-reactor fuel as the evaluation model. This configuration is proposed for handling in the Yucca Mountain Project (YMP) surface facility. Hanford is loading N-reactor fuel elements into the MCO for interim storage at the Hanford site with permanent disposal proposed at YMP. A portion of the N-reactor fuel inventory has suffered corrosion, exposing the uranium metal under the zircaloy cladding. Because of the sealed MCO, the local radiation field, and decay heat of the fuel, hydrogen production cannot be ruled out from the metal hydrates on the surface of the zircaloy cladding and exposed fuel. Because of the much greater surface area, the oxyhydroxide composition, and water of hydration in the uranium metal corrosion product, the corrosion product will be a significant water source that may equal the absorbed water on the zircaloy cladding

  11. Regional inverse modeling for high reactive species with PYVAR-CHIMERE

    Science.gov (United States)

    Fortems-Cheiney, A.; Pison, I.; Dufour, G.; Broquet, G.; Costantino, L.

    2017-12-01

    The degradation of air quality is a worldwide environmental problem: according to the World Health Organization WHO, 92% of the world's population breathe polluted air in 2016. A number of air pollutants associated with respiratory disease and shortened life expectancy play a particularly important role in global outdoor air pollution. In addition to threatening both human health and ecosystems, these gaseous air pollutants including nitrogen oxides (NOx=NO+NO2), sulfur dioxide (SO2), ammonia (NH3), and volatile organic compounds (VOCs) could be precursors of ozone (O3) and Particulate Matter (PM). Without a strong scientific back-up to determine their different sources, the necessary regulations to improve air quality will not be efficient. To date, only chemistry-transport models (CTM) are able to describe pollutant concentrations at any location in the world and their evolution in the atmosphere. Consequently, they have become essential tools for studying air quality. However, CTM are hampered by incomplete information on gaseous precursors and one of the large shortcoming for simulating the gaseous pollutants budgets is the lack of high spatio-temporal variability for the emission estimations provided as inputs for chemistry-transport models. For all these reasons, an inverse system called PYVAR-CHIMERE has been developed, operating in synergy between a CTM and atmospheric observations, and being adjust for the highly reactive species of interest here, as NO2. We present here the first results of this Bayesian variational inverse method for the quantification of NO2 emissions both over Europe (in March 2011) and over China (in January 2015), with a spatial resolution of 0.5°x0.5° and at a weekly temporal resolution, constrained by surface measurements and OMI NO2 satellite observations.

  12. Reactive ballistic deposition of nanostructured model materials for electrochemical energy conversion and storage.

    Science.gov (United States)

    Flaherty, David W; Hahn, Nathan T; May, R Alan; Berglund, Sean P; Lin, Yong-Mao; Stevenson, Keith J; Dohnalek, Zdenek; Kay, Bruce D; Mullins, C Buddie

    2012-03-20

    Porous, high surface area materials have critical roles in applications including catalysis, photochemistry, and energy storage. In these fields, researchers have demonstrated that the nanometer-scale structure modifies mechanical, optical, and electrical properties of the material, greatly influencing its behavior and performance. Such complex chemical systems can involve several distinct processes occurring in series or parallel. Understanding the influence of size and structure on the properties of these materials requires techniques for producing clean, simple model systems. In the fields of photoelectrochemistry and lithium storage, for example, researchers need to evaluate the effects of changing the electrode structure of a single material or producing electrodes of many different candidate materials while maintaining a distinctly favorable morphology. In this Account, we introduce our studies of the formation and characterization of high surface area, porous thin films synthesized by a process called reactive ballistic deposition (RBD). RBD is a simple method that provides control of the morphology, porosity, and surface area of thin films by manipulating the angle at which a metal-vapor flux impinges on the substrate during deposition. This approach is largely independent of the identity of the deposited material and relies upon limited surface diffusion during synthesis, which enables the formation of kinetically trapped structures. Here, we review our results for the deposition of films from a number of semiconductive materials that are important for applications such as photoelectrochemical water oxidation and lithium ion storage. The use of RBD has enabled us to systematically control individual aspects of both the structure and composition of thin film electrodes in order to probe the effects of each on the performance of the material. We have evaluated the performance of several materials for potential use in these applications and have identified

  13. The Development and Application of Reactive Transport Modeling Techniques to Study Radionuclide Migration at Yucca Mountain, NV

    International Nuclear Information System (INIS)

    Hari Selvi Viswanathan

    1999-01-01

    Yucca Mountain, Nevada has been chosen as a possible site for the first high level radioactive waste repository in the United States. As part of the site investigation studies, we need to make scientifically rigorous estimations of radionuclide migration in the event of a repository breach. Performance assessment models used to make these estimations are computationally intensive. We have developed two reactive transport modeling techniques to simulate radionuclide transport at Yucca Mountain: (1) the selective coupling approach applied to the convection-dispersion-reaction (CDR) model and (2) a reactive stream tube approach (RST). These models were designed to capture the important processes that influence radionuclide migration while being computationally efficient. The conventional method of modeling reactive transport models is to solve a coupled set of multi-dimensional partial differential equations for the relevant chemical components in the system. We have developed an iterative solution technique, denoted the selective coupling method, that represents a versatile alternative to traditional uncoupled iterative techniques and the filly coupled global implicit method. We show that selective coupling results in computational and memory savings relative to these approaches. We develop RST as an alternative to the CDR method for solving large two- or three-dimensional reactive transport simulations for cases in which one is interested in predicting the flux across a specific control plane. In the RST method, the multidimensional problem is reduced to a series of one-dimensional transport simulations along streamlines. The key assumption with RST is that mixing at the control plane approximates the transverse dispersion between streamlines. We compare the CDR and RST approaches for several scenarios that are relevant to the Yucca Mountain Project. For example, we apply the CDR and RST approaches to model an ongoing field experiment called the Unsaturated Zone

  14. Modeling dry deposition of reactive nitrogen in China with RAMS-CMAQ

    Science.gov (United States)

    Han, Xiao; Zhang, Meigen; Skorokhod, Andrei; Kou, Xingxia

    2017-10-01

    China has the world highest production of reactive nitrogen (Nr), and the Nr consumption increased sharply during the last decade. However, the potential environmental influence of dry nitrogen (N) deposition in China remains uncertain due to that the long-term measurement or remote sensing of various N species are difficult. This requires a better understanding of dry N deposition over China in its various forms and including magnitude and distribution features. Thus, the air quality modeling system RAMS-CMAQ was applied to simulate dry deposition of Nr over China from 2010 to 2014. The model results were then analyzed to investigate the long-term spatial and temporal distributions of major inorganic nitrogen (N) components (10 species) and selected organic N components (5 species). Comparisons between modeled and observed deposition rates and surface mass concentrations showed generally good agreement. Model results indicated a total dry N deposition budget of 9.31 Tg N yr-1 in China, including 4.29 Tg N yr-1 as NOy and 4.43 Tg N yr-1 as NH3. NOy was the main component of dry N deposition in the Beijing-Tianjin-Hebei area (0.31 Tg N yr-1), the Yangtze River Delta (0.29 Tg N yr-1), and the Pearl River Delta (0.09 Tg N yr-1), where the major megacity clusters of China are located. NH3 was the main component of dry N deposition in Shandong province (0.24 Tg N yr-1), Northeast China (0.46 Tg N yr-1), the Sichuan Basin (0.48 Tg N yr-1), and central China (0.95 Tg N yr-1), where the major agricultural regions are located. The highest values of the deposition flux for NH3 occurred in Shandong province (19.40 kg N ha-1 yr-1) and Beijing-Tianjin-Hebei (17.20 kg N ha-1 yr-1). The seasonal variation of total dry N deposition was obvious in the east part of China, and was higher in July and lower in January. The spatio-temporal variations and major sources of dry N deposition were strongly heterogeneous, implying that the comprehensive pollution control strategies should be

  15. Long-term reactive transport modelling of stabilized/solidified waste: from dynamic leaching tests to disposal scenarios

    Energy Technology Data Exchange (ETDEWEB)

    Windt, Laurent de [Ecole des Mines de Paris, CG-Hydrodynamics and Reaction Group, 35 R. St-Honore, 77300 Fontainebleau (France)]. E-mail: laurent.dewindt@ensmp.fr; Badreddine, Rabia [INERIS, Direction des Risques Chroniques, Unite Dechets et Sites Pollues, Parc Technologique Alata BP 2, 60550 Verneuil-en-Halatte (France); Lagneau, Vincent [Ecole des Mines de Paris, CG-Hydrodynamics and Reaction Group, 35 R. St-Honore, 77300 Fontainebleau (France)

    2007-01-31

    Environmental impact assessment of hazardous waste disposal relies, among others, on standardized leaching tests characterized by a strong coupling between diffusion and chemical processes. In that respect, this study shows that reactive transport modelling is a useful tool to extrapolate laboratory results to site conditions characterized by lower solution/solid (L/S) ratios, site specific geometry, infiltration, etc. A cement solidified/stabilized (S/S) waste containing lead is investigated as a typical example. The reactive transport model developed in a previous study to simulate the initial state of the waste as well as laboratory batch and dynamic tests is first summarized. Using the same numerical code (HYTEC), this model is then integrated to a simplified waste disposal scenario assuming a defective cover and rain water infiltration. The coupled evolution of the S/S waste chemistry and the pollutant plume migration are modelled assessing the importance of the cracking state of the monolithic waste. The studied configurations correspond to an undamaged and fully sealed system, a few main fractures between undamaged monoliths and, finally, a dense crack-network in the monoliths. The model considers the potential effects of cracking, first the increase of rain water and carbon dioxide infiltration and, secondly, the increase of L/S ratio and reactive surfaces, using either explicit fracture representation or dual porosity approaches.

  16. Statistical modeling of tear strength for one step fixation process of reactive printing and easy care finishing

    International Nuclear Information System (INIS)

    Asim, F.; Mahmood, M.

    2017-01-01

    Statistical modeling imparts significant role in predicting the impact of potential factors affecting the one step fixation process of reactive printing and easy care finishing. Investigation of significant factors on tear strength of cotton fabric for single step fixation of reactive printing and easy care finishing has been carried out in this research work using experimental design technique. The potential design factors were; concentration of reactive dye, concentration of crease resistant, fixation method and fixation temperature. The experiments were designed using DoE (Design of Experiment) and analyzed through software Design Expert. The detailed analysis of significant factors and interactions including ANOVA (Analysis of Variance), residuals, model accuracy and statistical model for tear strength has been presented. The interaction and contour plots of vital factors has been examined. It has been found from the statistical analysis that each factor has an interaction with other factor. Most of the investigated factors showed curvature effect on other factor. After critical examination of significant plots, quadratic model of tear strength with significant terms and their interaction at alpha = 0.05 has been developed. The calculated correlation coefficient, R2 of the developed model is 0.9056. The high values of correlation coefficient inferred that developed equation of tear strength will precisely predict the tear strength over the range of values. (author)

  17. Reactive Transport Modeling Investigation of High Dissolved Sulfide Concentrations in Sedimentary Basin Rocks

    Science.gov (United States)

    Xie, M.; Mayer, U. K.; MacQuarrie, K. T. B.

    2017-12-01

    Water with total dissolved sulfide in excess of 1 mmol L-1is widely found in groundwater at intermediate depths in sedimentary basins, including regions of the Michigan basin in southeastern Ontario, Canada. Conversely, at deeper and shallower depths, relatively low total dissolved sulfide concentrations have been reported. The mechanisms responsible for the occurrence of these brackish sulfide-containing waters are not fully understood. Anaerobic microbial sulfate reduction is a common process resulting in the formation of high sulfide concentrations. Sulfate reduction rates depend on many factors including the concentration of sulfate, the abundance of organic substances, redox conditions, temperature, salinity and the species of sulfate reducing bacteria (SRB). A sedimentary basin-specific conceptual model considering the effect of salinity on the rate of sulfate reduction was developed and implemented in the reactive transport model MIN3P-THCm. Generic 2D basin-scale simulations were undertaken to provide a potential explanation for the dissolved sulfide distribution observed in the Michigan basin. The model is 440 km in the horizontal dimension and 4 km in depth, and contains fourteen sedimentary rock units including shales, sandstones, limestones, dolostone and evaporites. The main processes considered are non-isothermal density dependent flow, kinetically-controlled mineral dissolution/precipitation and its feedback on hydraulic properties, cation exchange, redox reactions, biogenic sulfate reduction, and hydromechanical coupling due to glaciation-deglaciation events. Two scenarios were investigated focusing on conditions during an interglacial period and the transient evolution during a glaciation-deglaciation cycle. Inter-glaciation simulations illustrate that the presence of high salinity brines strongly suppress biogenic sulfate reduction. The transient simulations show that glaciation-deglaciation cycles can have an impact on the maximum depth of

  18. The Tournemire industrial analogue: reactive-transport modelling of cement-clay interfaces

    International Nuclear Information System (INIS)

    Watson, C.; Wilson, J.; Benbow, S.; Savage, D.; Walker, C.; Norris, S.

    2012-01-01

    , which remained in contact with the natural mud-stone for 15-20 years. Subsequently the boreholes have been over-cored, extracted and mineralogical characterisation has been performed. A reactive transport model of the Tournemire system has been set up using the general-purpose modelling tool QPAC (developed by Quintessa). Both the cement and mud-stone regions were represented in the model, which included aqueous speciation, kinetic models of mineral precipitation and dissolution and full coupling between porosity changes and transport of aqueous species. A solid solution model was used to represent the C-S-H gel in the cement section, with (tobermorite-like and jennite-like) C-S-H phases allowed to precipitate in the mud-stone. Full details can be found in Watson et al. (NDA RWMD Report QRS-1523A-1 v1.1, 2011). The main features observed at Tournemire were replicated by the model, including porosity variations and precipitation of carbonates, K-feldspar, ettringite and calcite. It was found that ion exchange needed to be included in order for C-S-H minerals to precipitate in the mud-stone, providing a better match with the mineralogical investigations. The inclusion of surface complexation processes on the montmorillonite present in the mud-stone, however, led to limited calcite growth at the cement-mud-stone interface; unlike samples taken from the Tournemire site that have a visible line of crusty carbonates along the interface. This perhaps indicates that surface complexation has not played an important role in the mineralogical evolution to date at Tournemire. This may be due to smectite (montmorillonite) not being the principal clay mineral in the mud-stone. This study was carried out as part of the Long-Term Cement Studies (LCS) project, an international collaboration between Posiva (Finland), JAEA (Japan), NDA (UK), SKB (Sweden) and Nagra (Switzerland) aimed at furthering the understanding of cement-rock interactions. (authors)

  19. Modelling of the reactive sputtering process with non-uniform discharge current density and different temperature conditions

    Science.gov (United States)

    Vašina, P; Hytková, T; Eliáš, M

    2009-05-01

    The majority of current models of the reactive magnetron sputtering assume a uniform shape of the discharge current density and the same temperature near the target and the substrate. However, in the real experimental set-up, the presence of the magnetic field causes high density plasma to form in front of the cathode in the shape of a toroid. Consequently, the discharge current density is laterally non-uniform. In addition to this, the heating of the background gas by sputtered particles, which is usually referred to as the gas rarefaction, plays an important role. This paper presents an extended model of the reactive magnetron sputtering that assumes the non-uniform discharge current density and which accommodates the gas rarefaction effect. It is devoted mainly to the study of the behaviour of the reactive sputtering rather that to the prediction of the coating properties. Outputs of this model are compared with those that assume uniform discharge current density and uniform temperature profile in the deposition chamber. Particular attention is paid to the modelling of the radial variation of the target composition near transitions from the metallic to the compound mode and vice versa. A study of the target utilization in the metallic and compound mode is performed for two different discharge current density profiles corresponding to typical two pole and multipole magnetics available on the market now. Different shapes of the discharge current density were tested. Finally, hysteresis curves are plotted for various temperature conditions in the reactor.

  20. LGIT In Vitro Latency Model in Primary and T Cell Lines to Test HIV-1 Reactivation Compounds.

    Science.gov (United States)

    Jung, Ulrike; Takahashi, Mayumi; Rossi, John J; Burnett, John C

    2016-01-01

    Persistent latent HIV-1 reservoirs pose a major barrier for combinatorial antiretroviral therapy (cART) to achieve eradication of the virus. A variety of mechanisms likely contribute to HIV-1 persistence, including establishment of post-integration latency in resting CD4+ T-lymphocytes, the proliferation of these latently infected cells, and the induced or spontaneous reactivation of latent virus. To elucidate the mechanisms of latency and to investigate therapeutic strategies for reactivating and purging the latent reservoir, investigators have developed in vitro models of HIV-1 latency using primary CD4+ T-lymphocytes and CD4+ T-cell lines. Several types of in vitro latency models range from replication-competent to single-round, replication-deficient viruses exhibiting different degrees of viral genomic deletion. Working under the hypothesis that HIV-1 post-integration latency is directly linked to HIV-1 promoter activity, which can be obscured by additional proteins expressed during replication, we focus here on the creation of latently infected primary human T-cells and cell lines through the single-round, replication deficient HIV-1 LGIT model. In this model the long terminal repeat (LTR) of the HIV-1 virus drives a cassette of GFP-IRES-Tat that allows testing of reactivating components and initiates a positive feedback loop through Tat expression.

  1. Reactivity of volatile thiols with polyphenols in a wine-model medium: impact of oxygen, iron, and sulfur dioxide.

    Science.gov (United States)

    Nikolantonaki, Maria; Chichuc, Igor; Teissedre, Pierre-Louis; Darriet, Philippe

    2010-02-15

    As volatile thiols are nucleophiles, they are capable of additional reactions with electrophiles. In enology, this concerns reactions between volatile or non-volatile thiols and oxidized phenolic compounds. Initial studies concerning the reactivity of volatile thiols with polyphenols showed that (+)-catechin played a detrimental role in the level of 3-sulfanylhexan-1-ol (3SH), in the absence of sulfur dioxide. Our experiment revealed that (-)-epicatechin was more reactive with volatile thiols than (+)-catechin. Furthermore, Fe (III) was shown to play a crucial role in catalyzing polyphenol oxidation reactions, by affecting the direct reaction of phenolic compounds with oxygen. It was noted that, even if the volatile thiols studied were members of the same chemical family, they exhibited a different behavior pattern under oxidation conditions. 2-furanmethanethiol (2FMT) was more reactive than 3-sulfanylhexan-1-ol with both (+)-catechin and (-)-epicatechin. In contrast, 4-methyl-4-sulfanylpentan-2-one (4MSP) was less reactive with these phenolics. Additionally, the vital role of sulfur dioxide in protecting 3-sulfanylhexan-1-ol, 2-furanmethanethiol, and 4-methyl-4-sulfanylpentan-2-one was demonstrated in the model medium. Copyright 2009 Elsevier B.V. All rights reserved.

  2. Quadratic models of AC-DC power flow and optimal reactive power flow with HVDC and UPFC controls

    Energy Technology Data Exchange (ETDEWEB)

    Yu, Juan; Yan, Wei; Wen, Lili [The Key Laboratory of High Voltage Engineering and Electrical New Technology, Ministry of Education, Electrical Engineering College of Chongqing University, Chongqing 400030 (China); Li, Wenyuan [British Columbia Transmission Corporation (BCTC), Suite 1100, Four Bentall Center, 1055 Dunsmuir Street, P.O. Box 49260, Vancouver, BC (Canada)

    2008-03-15

    Quadratic models of power flow (PF) and optimal reactive power flow (ORPF) for AC-DC power systems are proposed in the paper. Voltage magnitudes at the two sides of ideal converter transformers are used as additional state variables to build the quadratic models. Effects of converter controls on equality constraints are considered. The quadratic expression of unified power flow controller (UPFC) is also developed and incorporated into the proposed models. The proposed PF model retaining nonlinearity has a better convergence feature and requires less CPU time compared to traditional PF models. The Hessian matrices in the quadratic AC-DC ORPF model are constant and need to be calculated only once in the entire optimization process, which speeds up the calculation greatly. Results obtained from the four IEEE test systems and an actual utility system indicate that the proposed quadratic models achieve a superior performance than conventional models. (author)

  3. Implementing fluid dynamics obtained from GeoPET in reactive transport models

    Science.gov (United States)

    Lippmann-Pipke, Johanna; Eichelbaum, Sebastian; Kulenkampff, Johannes

    2016-04-01

    Flow and transport simulations in geomaterials are commonly conducted on high-resolution tomograms (μCT) of the pore structure or stochastic models that are calibrated with measured integral quantities, like break through curves (BTC). Yet, there existed virtually no method for experimental verification of the simulated velocity distribution results. Positron emission tomography (PET) has unrivaled sensitivity and robustness for non-destructive, quantitative, spatio-temporal measurement of tracer concentrations in body tissue. In the past decade, we empowered PET for its applicability in opaque/geological media - GeoPET (Kulenkampff et al.; Kulenkampff et al., 2008; Zakhnini et al., 2013) and have developed detailed correction schemes to bring the images into sharp focus. Thereby it is the appropriate method for experimental verification and calibration of computer simulations of pore-scale transport by means of the observed propagation of a tracer pulse, c_PET(x,y,z,t). In parallel, we aimed at deriving velocity and porosity distributions directly from our concentration time series of fluid flow processes in geomaterials. This would allow us to directly benefit from lab scale observations and to parameterize respective numerical transport models. For this we have developed a robust spatiotemporal (3D+t) parameter extraction algorithm. Here, we will present its functionality, and demonstrate the use of obtained velocity distributions in finite element simulations of reactive transport processes on drill core scale. Kulenkampff, J., Gruendig, M., Zakhnini, A., Gerasch, R., and Lippmann-Pipke, J.: Process tomography of diffusion with PET for evaluating anisotropy and heterogeneity, Clay Minerals, in press. Kulenkampff, J., Gründig, M., Richter, M., and Enzmann, F.: Evaluation of positron emission tomography for visualisation of migration processes in geomaterials, Physics and Chemistry of the Earth, 33, 937-942, 2008. Zakhnini, A., Kulenkampff, J., Sauerzapf, S

  4. Modeling of fault reactivation and induced seismicity during hydraulic fracturing of shale-gas reservoirs

    Energy Technology Data Exchange (ETDEWEB)

    Rutqvist, Jonny; Rinaldi, Antonio P.; Cappa, Frédéric; Moridis, George J.

    2013-07-01

    We have conducted numerical simulation studies to assess the potential for injection-induced fault reactivation and notable seismic events associated with shale-gas hydraulic fracturing operations. The modeling is generally tuned towards conditions usually encountered in the Marcellus shale play in the Northeastern US at an approximate depth of 1500 m (~;;4,500 feet). Our modeling simulations indicate that when faults are present, micro-seismic events are possible, the magnitude of which is somewhat larger than the one associated with micro-seismic events originating from regular hydraulic fracturing because of the larger surface area that is available for rupture. The results of our simulations indicated fault rupture lengths of about 10 to 20 m, which, in rare cases can extend to over 100 m, depending on the fault permeability, the in situ stress field, and the fault strength properties. In addition to a single event rupture length of 10 to 20 m, repeated events and aseismic slip amounted to a total rupture length of 50 m, along with a shear offset displacement of less than 0.01 m. This indicates that the possibility of hydraulically induced fractures at great depth (thousands of meters) causing activation of faults and creation of a new flow path that can reach shallow groundwater resources (or even the surface) is remote. The expected low permeability of faults in producible shale is clearly a limiting factor for the possible rupture length and seismic magnitude. In fact, for a fault that is initially nearly-impermeable, the only possibility of larger fault slip event would be opening by hydraulic fracturing; this would allow pressure to penetrate the matrix along the fault and to reduce the frictional strength over a sufficiently large fault surface patch. However, our simulation results show that if the fault is initially impermeable, hydraulic fracturing along the fault results in numerous small micro-seismic events along with the propagation, effectively

  5. Reactive transport model and apparent Kd of Ni in the near field of a HLW repository in granite

    Science.gov (United States)

    Lu, Chuanhe; Samper, Javier; Luis Cormenzana, José; Ma, Hongyun; Montenegro, Luis; Ángel Cuñado, Miguel

    2012-12-01

    Current performance assessment models for radionuclide migration through the near field of high-level radioactive waste repositories often rely on the assumption of a constant Kd for sorption. The validity of such assumption is evaluated here with a reactive transport model for Ni2+ in the near field of a repository in granite. Model results show that Ni2+ sorbs mainly by surface complexation on weak sorption sites. The apparent Kd of Ni2+, Kda, depends on the concentration of dissolved Ni and pH and is constant only when the concentration of dissolved Ni is smaller than 10-6 mol/L. The results of the sensitivity runs show that Kda is sensitive to the water flux at the bentonite-granite interface, the effective diffusion of the bentonite and the concentration of weak sorption sites of the bentonite. The competition of other nuclides such as Cs+ on Ni2+ sorption is not important. Corrosion products, however, affect significantly the sorption of Ni2+ on the bentonite. The model with a constant Kd does not reproduce the release rates of Ni2+ from the bentonite into the granite. A model with a variable Kd which depends on the concentration of dissolved Ni2+ and pH may provide an acceptable surrogate of the multicomponent reactive transport model for the conditions of the repository considered in our model. Simulations using the Kd-approach were performed with GoldSim based on the interpolation in the pH and concentration table, while the reactive transport model simulations were performed with CORE2D which incorporates multisite surface complexation.

  6. Global Modelling of the total OH reactivity: validation against measurements and atmospheric implications of the 'missing' sink

    Science.gov (United States)

    Ferracci, Valerio; Archibald, Alexander T.; Pyle, John A.

    2017-04-01

    The removal of most trace gases emitted into the atmosphere is primarily initiated by reaction with the hydroxyl radical, OH. A number of field campaigns over the last two decades have observed the presence of a "missing" sink of the OH radical in a variety of regions across the planet, from urban areas to remote forests: comparison of the direct measurements of the OH loss rate, also known as total OH reactivity, with the sum of individual known OH sinks (obtained via the simultaneous detection of species such as volatile organic compounds and nitrogen oxides) indicated that, in some cases, up to 80% of the total OH loss rate was unaccounted for. The implications of this finding are significant, as a potentially major OH sink operating in the atmosphere is not currently accounted for in atmospheric models: the presence of an additional OH sink might, for instance, lead to an increase in the atmospheric lifetime of a number of trace species, including high-impact greenhouse gases such as methane. The only modelling of the total OH reactivity is currently performed on a regional scale; a thorough assessment of the impact of the missing sink on the chemistry and climate of the planet by global modelling is therefore highly desirable. In this work a chemistry-climate model (the Met Office's Unified Model with the United Kingdom Chemistry and Aerosols scheme, UM-UKCA) was used to calculate the total OH reactivity at the planetary boundary layer. The model output was validated against available field measurements to verify that the known OH sinks observed in the field were reproduced correctly by the model: a good agreement was found between the data from more than 30 field campaigns and the model output. Following this, the effects of introducing novel OH sinks in the chemistry scheme were investigated. The first step was the introduction in the model of the newly characterised reactions of peroxy radicals (RO2) with OH, the kinetics and products of which have only

  7. Reactive Programming in Java

    CERN Multimedia

    CERN. Geneva

    2017-01-01

    Reactive Programming in gaining a lot of excitement. Many libraries, tools, and frameworks are beginning to make use of reactive libraries. Besides, applications dealing with big data or high frequency data can benefit from this programming paradigm. Come to this presentation to learn about what reactive programming is, what kind of problems it solves, how it solves them. We will take an example oriented approach to learning the programming model and the abstraction.

  8. Free and Ca-Alginate Beads Immobilized Horseradish Peroxidase for the Removal of Reactive Dyes: an Experimental and Modeling Study.

    Science.gov (United States)

    Farias, Simone; Mayer, Diego A; de Oliveira, Débora; de Souza, Selene M A Guelli U; de Souza, Antônio Augusto Ulson

    2017-08-01

    The aim of this work was to remove the dyes Reactive Blue 221 (RB 221) and Reactive Blue 198 (RB 198) of synthetic effluent using the immobilized enzyme horseradish peroxidase (HRP) in Ca-alginate beads. Experimental parameters affecting the dye removal process such as the effect of pH, temperature, hydrogen peroxide concentration, mass capsules, and reuse were evaluated, and a numerical model of mass transfer was developed. A maximum removal of 93 and 75%, respectively, for the dyes RB 221 and RB 198, at pH 5.5 and temperature of 30 °C, concentration of hydrogen peroxide of 43.75 μM for dye RB 221 and 37.5 μM for the dye of RB 198 was obtained. A removal reaction of 180 min for RB 221 and 240 min for RB 198 was observed. Three reuse cycles of use of immobilized enzyme were achieved for both dyes. The numerical model proposed led to a good fit compared to experimental data. The HRP enzyme immobilized in Ca-alginate capsules showed a great potential for biotechnological applications, especially for the removal of reactive dyes.

  9. A Model-Based Methodology for Integrated Design and Operation of Reactive Distillation Processes

    DEFF Research Database (Denmark)

    Mansouri, Seyed Soheil; Sales-Cruz, Mauricio; Huusom, Jakob Kjøbsted

    2015-01-01

    calculation of reactive bubble points. For an energy-efficient design, the driving-forc eapproach (to determine the optimal feed location) for a reactive system has been employed. For both thereactive McCabe-Thiele and driving force method, vapor-liquid equilibrium data are based on elements. Thereactive......Process intensification is a new approach that has the potential to improve existing processes as well as new designs of processes to achieve more profitable and sustainable production. However, many issues with respect to their implementation and operation is not clear; for example, the question...... and resolved. A new approach isto tackle process intensification and controllability issues in an integrated manner, in the early stages of process design. This integrated and simultaneous synthesis approach provides optimal operation and moreefficient control of complex intensified systems that suffice...

  10. Contaminant transport at a waste residue deposit: 1. Inverse flow and non-reactive transport modelling

    DEFF Research Database (Denmark)

    Sonnenborg, Torben Obel; Engesgaard, Peter Knudegaard; Rosbjerg, Dan

    1996-01-01

    to steady state versus transient flow conditions and to the amount of hydraulic and solute data used is investigated. The flow parameters, transmissivity and leakage factor, are estimated simultaneously with the transport parameters: source strength, porosity, and longitudinal dispersivity. This paper...... is the first in a two-paper series describing contaminant transport at a waste residue site. III the second paper, reactive transport at the site is investigated....

  11. Application of reactive transport modelling to growth and transport of microorganisms in the capillary fringe

    OpenAIRE

    Hron, Pavel; Jost, Daniel; Bastian, Peter; Gallert, Claudia; Winter, Josef; Ippisch, Olaf

    2014-01-01

    A multicomponent multiphase reactive transport simulator has been developed to facilitate the investigation of a large variety of phenomena in porous media including component transport, diffusion, microbiological growth and decay, cell attachment and detachment and phase exchange. The coupled problem is solved using operator splitting. This approach allows a flexible adaptation of the solution strategy to the concrete problem. Moreover, the individual submodels were optimised to be able to d...

  12. MCNP5 modeling of the IPR-R1 TRIGA reactor for criticality calculation and reactivity determination

    International Nuclear Information System (INIS)

    Silva, Clarysson A.M. da; Pereira, Claubia; Guerra, Bruno T.; Veloso, Maria Auxiliadora F.; Costa, Antonella L.; Dalle, Hugo M.

    2011-01-01

    Highlights: ► Two models of IPR-R1 TRIGA using the MCNP5 code were simulated. ► It obtained k eff values in some different situations of the reactor operation. ► The first model analyzes the criticality and the neutronic flux over the reactor. ► The second model includes the radial and axial neutron flux evaluation with different operation conditions. ► The results present good agreement with respect to the experimental data. - Abstract: The IPR-R1 TRIGA is a research nuclear reactor managed and located at the Nuclear Technology Development Center (CDTN) a research institute of the Brazilian Nuclear Energy Commission (CNEN). It is mainly used to radioisotopes production, scientific experiments, training of nuclear engineers for research and nuclear power plant reactor operation, experiments with materials and minerals and neutron activation analysis. In this work, criticality calculation and reactivity changes are presented and discussed using two modelings of the IPR-R1 TRIGA in the MCNP5 code. The first model (Model 1) analyzes the criticality over the reactor. On the other hand, the second model (Model 2) includes the possibility of radial and axial neutron flux evaluation with different operation conditions. The calculated results are compared with experimental data in different situations. For the two models, the standard deviation and relative error presented values of around 4.9 × 10 −4 . Both models present good agreement with respect to the experimental data. The goal is to validate the models that could be used to determine the neutron flux profiles to optimize the irradiation conditions, as well as to study reactivity insertion experiments and also to evaluate the fuel composition.

  13. Investigating Uranium Mobility Using Stable Isotope Partitioning of 238U/235U and a Reactive Transport Model

    Science.gov (United States)

    Bizjack, M.; Johnson, T. M.; Druhan, J. L.; Shiel, A. E.

    2015-12-01

    We report a numerical reactive transport model which explicitly incorporates the effectively stable isotopes of uranium (U) and the factors that influence their partitioning in bioactive systems. The model reproduces trends observed in U isotope ratios and concentration measurements from a field experiment, thereby improving interpretations of U isotope ratios as a tracer for U reactive transport. A major factor contributing to U storage and transport is its redox state, which is commonly influenced by the availability of organic carbon to support metal-reducing microbial communities. Both laboratory and field experiments have demonstrated that biogenic reduction of U(VI) fractionates the stable isotope ratio 238U/235U, producing an isotopically heavy solid U(IV) product. It has also been shown that other common reactive transport processes involving U do not fractionate isotopes to a consistently measurable level, which suggests the capacity to quantify the extent of bioreduction occurring in groundwater containing U using 238U/235U ratios. A recent study of a U bioremediation experiment at the Rifle IFRC site (Colorado, USA) applied Rayleigh distillation models to quantify U stable isotope fractionation observed during acetate amendment. The application of these simplified models were fit to the observations only by invoking a "memory-effect," or a constant source of low-concentration, unfractionated U(VI). In order to more accurately interpret the measured U isotope ratios, we present a multi-component reactive transport model using the CrunchTope software. This approach is capable of quantifying the cycling and partitioning of individual U isotopes through a realistic network of transport and reaction pathways including reduction, oxidation, and microbial growth. The model incorporates physical heterogeneity of the aquifer sediments through zones of decreased permeability, which replicate the observed bromide tracer, major ion chemistry, U concentration, and U

  14. Development of Modeling Methods and Tools for Predicting Coupled Reactive Transport Processes in Porous Media at Multiple Scales

    Energy Technology Data Exchange (ETDEWEB)

    Clement, T. Prabhakar [Auburn Univ., AL (United States); Barnett, Mark O. [Auburn Univ., AL (United States); Zheng, Chunmiao [Univ. of Alabama, Tuscaloosa, AL (United States); Jones, Norman L. [Brigham Young Univ., Provo, UT (United States)

    2010-05-05

    DE-FG02-06ER64213: Development of Modeling Methods and Tools for Predicting Coupled Reactive Transport Processes in Porous Media at Multiple Scales Investigators: T. Prabhakar Clement (PD/PI) and Mark O. Barnett (Auburn), Chunmiao Zheng (Univ. of Alabama), and Norman L. Jones (BYU). The objective of this project was to develop scalable modeling approaches for predicting the reactive transport of metal contaminants. We studied two contaminants, a radioactive cation [U(VI)] and a metal(loid) oxyanion system [As(III/V)], and investigated their interactions with two types of subsurface materials, iron and manganese oxyhydroxides. We also developed modeling methods for describing the experimental results. Overall, the project supported 25 researchers at three universities. Produced 15 journal articles, 3 book chapters, 6 PhD dissertations and 6 MS theses. Three key journal articles are: 1) Jeppu et al., A scalable surface complexation modeling framework for predicting arsenate adsorption on goethite-coated sands, Environ. Eng. Sci., 27(2): 147-158, 2010. 2) Loganathan et al., Scaling of adsorption reactions: U(VI) experiments and modeling, Applied Geochemistry, 24 (11), 2051-2060, 2009. 3) Phillippi, et al., Theoretical solid/solution ratio effects on adsorption and transport: uranium (VI) and carbonate, Soil Sci. Soci. of America, 71:329-335, 2007

  15. Attenuation of pyrite oxidation with a fly ash pre-barrier: Reactive transport modelling of column experiments

    Energy Technology Data Exchange (ETDEWEB)

    Perez-Lopez, R.; Cama, J.; Nieto, J.M.; Ayora, C.; Saaltink, M.W. [University of Huelva, Huelva (Spain). Dept. of Geology

    2009-09-15

    Conventional permeable reactive barriers (PRBs) for passive treatment of groundwater contaminated by acid mine drainage (AMD) use limestone as reactive material that neutralizes water acidity. However, the limestone-alkalinity potential ceases as inevitable precipitation of secondary metal-phases on grain surfaces occurs, limiting its efficiency. In the present study, fly ash derived from coal combustion is investigated as an alternative alkalinity generating material for the passive treatment of AMD using solution-saturated column experiments. Unlike conventional systems, the utilization of fly ash in a pre-barrier to intercept the non-polluted recharge water before this water reacts with pyrite-rich wastes is proposed. Chemical variation in the columns was interpreted with the reactive transport code RETRASO. In parallel, kinetics of fly ash dissolution at alkaline pH were studied using flow-through experiments and incorporated into the model. In a saturated column filled solely with pyritic sludge-quartz sand (1: 10), oxidation took place at acidic conditions (pH 3.7). According to SO{sub 4}{sup 2-} release and pH, pyrite dissolution occurred favourably in the solution-saturated porous medium until dissolved O{sub 2} was totally consumed. In a second saturated column, pyrite oxidation took place at alkaline conditions (pH 10.45) as acidity was neutralized by fly ash dissolution in a previous level. At this pH Fe release from pyrite dissolution was immediately depleted as Fe-oxy(hydroxide) phases that precipitated on the pyrite grains, forming Fe-coatings (microencapsulation). With time, pyrite microencapsulation inhibited oxidation in practically 97% of the pyritic sludge. Rapid pyrite-surface passivation decreased its reactivity, preventing AMD production in the relatively short term.

  16. WORKABILITY OF A MANAGEMENT CONTROL MODEL IN SERVICE ORGANIZATIONS: A COMPARATIVE STUDY OF REACTIVE, PROACTIVE AND COACTIVE PHILOSOPHIES

    Directory of Open Access Journals (Sweden)

    Joshua Onome Imoniana

    2006-11-01

    Full Text Available The main objective of this study was to compare and contrast the three philosophies of management control models in the process of decision-making, namely reactive, proactive and the coactive. Research methodology was based on literature review and descriptive/exploratory approach. Additionally, a survey of 20 service organizations was carried out in order to make the analysis wider-reaching. In order to do that, the following steps were followed: firstly, fundamentals of reactive, proactive and coactive models were highlighted; secondly, management behaviors in the three approaches were compared, with concepts and their practical application being highlighted, thus retrieving managerial relationships in the organization. In so doing, we draw the hypothesis that middle and top managers who adopt control models that are distant from a more coactive one, usually spend a greater number of working hours in problem-solving, leaving little or no time for planning purposes. Finally, for study consolidation purpose, we have adopted qualitative data collection, whereby a content analysis was carried out with the assistance of six categories. Results have shown the need for a change in management paradigms so that firms are not only compared through financial perspectives, without considering the analysis of management control models which, according to this study, directly influence the operational results of the organizations.

  17. Considering a Threshold Energy in Reactive Transport Modeling of Microbially Mediated Redox Reactions in an Arsenic-Affected Aquifer

    Directory of Open Access Journals (Sweden)

    Marco Rotiroti

    2018-01-01

    Full Text Available The reductive dissolution of Fe-oxide driven by organic matter oxidation is the primary mechanism accepted for As mobilization in several alluvial aquifers. These processes are often mediated by microorganisms that require a minimum Gibbs energy available to conduct the reaction in order to sustain their life functions. Implementing this threshold energy in reactive transport modeling is rarely used in the existing literature. This work presents a 1D reactive transport modeling of As mobilization by the reductive dissolution of Fe-oxide and subsequent immobilization by co-precipitation in iron sulfides considering a threshold energy for the following terminal electron accepting processes: (a Fe-oxide reduction, (b sulfate reduction, and (c methanogenesis. The model is then extended by implementing a threshold energy on both reaction directions for the redox reaction pairs Fe(III reduction/Fe(II oxidation and methanogenesis/methane oxidation. The optimal threshold energy fitted in 4.50, 3.76, and 1.60 kJ/mol e− for sulfate reduction, Fe(III reduction/Fe(II oxidation, and methanogenesis/methane oxidation, respectively. The use of models implementing bidirectional threshold energy is needed when a redox reaction pair can be transported between domains with different redox potentials. This may often occur in 2D or 3D simulations.

  18. Steady-state modeling of reactive distillation columns - doi: 10.4025/actascitechnol.v34i1.9535

    Directory of Open Access Journals (Sweden)

    Vilmar Steffen

    2011-11-01

    Full Text Available An algorithm for the solution of the mathematical model featuring reactive distillation process in steady-state columns is analyzed. It has been presumed that each stage’s outlet streams in the model were in phase equilibrium conditions and that chemical kinetics was described by a reaction rate model. Within the context of the developed algorithm a procedure to solve a set of equations in a sequential form and a methodology to produce the initial estimates was defined. Broyden’s method was employed to solve the equations that model the chemical reactions. Algorithm was evaluated by study cases of 2-pentene metathesis and MTBE synthesis. The simulation results were close to results available in the literature and the proposed algorithm proved to be efficient since in both cases the convergence towards a solution was found.

  19. Modelling of CANDU reactivity devices with WIMS-AECL/MULTICELL and superhomogenization

    International Nuclear Information System (INIS)

    Donnelly, J.V.; Min, B.J.; Tsang, K.

    1996-01-01

    A method for the calculation of the three-dimensional neutron flux distribution in and around CANDU reactor fuel channels and reactivity control devices has been developed. The method is based on one- and two-dimensional transport calculations with the WIMS-AECL lattice cell code, SPH homogenization, and three-dimensional flux calculations with finite-difference diffusion theory using the MULTICELL code. Numerical verification tests have shown good agreement with more rigorous calculations, and validation tests indicate good agreement with measured device properties. (author)

  20. CFTR mutations impart elevated immune reactivity in a murine model of cystic fibrosis related diabetes.

    Science.gov (United States)

    Stalvey, Michael S; Brusko, Todd M; Mueller, Christian; Wasserfall, Clive H; Schatz, Desmond A; Atkinson, Mark A; Flotte, Terence R

    2008-10-01

    Increased life expectancy in cystic fibrosis (CF) is accompanied by an increasing incidence of CF related diabetes (CFRD). Altered immune reactivity occurs in CF, which we hypothesize, is exacerbated by hyperglycemia. Cystic fibrosis transmembrane conductance regulator deficient (CFTR-/-) mice were rendered hyperglycemic by streptozotocin (STZ) to test this hypothesis. CFTR-/-, C57BL/6J, and FVB/NJ mice received either STZ or lactated ringers (LR) (n=5-10). Four weeks later, splenocytes were harvested, mitogen stimulated, and analyzed for cytokine production (IL-2, IL-4, and IL-10) along with stimulation indices (SI). SI of STZ-treated CFTR-/- were elevated compared to LR-treated mice, although both were greater than C57BL/6J and FVB/NJ (p<0.05). Fasting glucose levels of STZ-treated CFTR-/- mice correlated with SI (p<0.003). Stimulated IL-10 concentrations were elevated in STZ-treated CFTR-/- compared to LR-treated animals and controls (p<0.05). IL-2 levels were greater in CFTR-/- mice compared to controls (p<0.05), but unrelated to STZ. Reinforcing generalized cytokine up-regulation in CFTR-/-, IL-4 levels were greater in CFTR-/- mice compared to C57BL/6J, but FVB/NJ mice demonstrated greatest concentrations following STZ. These results suggest that, hyperglycemia may exacerbate the clinical course in CF by impacting immune reactivity. There is clear need to maximize metabolic management in CFRD.

  1. Modeling reactive transport in non-ideal aqueous-solid solution system

    Energy Technology Data Exchange (ETDEWEB)

    Shao, Haibing, E-mail: haibing.shao@ufz.de [UFZ-Helmholtz Centre for Environmental Research, Department Environmental Informatics, Permoserstrasse 15, 04318 Leipzig (Germany)] [Applied Environmental System Analysis, TU Dresden, Helmholtzstrasse 10, 01069 Dresden (Germany); Dmytrieva, Svitlana V. [SSC Technocentre, Nauky Prosp. 46, 03650 Kyiv (Ukraine)] [Laboratory for Waste Management, Paul Scherrer Institute, 5232 Villigen PSI (Switzerland); Kolditz, Olaf [UFZ-Helmholtz Centre for Environmental Research, Department Environmental Informatics, Permoserstrasse 15, 04318 Leipzig (Germany)] [Applied Environmental System Analysis, TU Dresden, Helmholtzstrasse 10, 01069 Dresden (Germany); Kulik, Dmitrii A.; Pfingsten, Wilfried; Kosakowski, Georg [Laboratory for Waste Management, Paul Scherrer Institute, 5232 Villigen PSI (Switzerland)

    2009-07-15

    The numerical simulation of reactive mass transport processes in complex geochemical environments is an important tool for the performance assessment of future waste repositories. A new combination of the multi-component mass transport code GeoSys/RockFlow and the Gibbs Energy Minimization (GEM) equilibrium solver GEM-Selektor is used to calculate the accurate equilibrium of multiple non-ideal solid solutions which are important for the immobilization of radionuclides such as Ra. The coupled code is verified by a widely used benchmark of dissolution-precipitation in a calcite-dolomite system. A more complex application shown in this paper is the transport of Ra in the near-field of a nuclear waste repository. Depending on the initial inventories of Sr, Ba and sulfate, non-ideal sulfate and carbonate solid solutions can fix mobile Ra cations. Due to the complex geochemical interactions, the reactive transport simulations can describe the migration of Ra in a much more realistic way than using the traditional linear K{sub D} approach only.

  2. Direct numerical simulation of reactive flow and modeling of pore-scale transport phenomena in porous media

    Science.gov (United States)

    Nomeli, Mohammad; Riaz, Amir

    2017-11-01

    Direct numerical simulation of reactive flow and a long-term geochemical modeling of CO2 sequestration is carried out in a fractured media to investigate its impact on CO2 transport and storage capacity. The fracture is modeled by considering flow of CO2 between finite plates. We study the physics and the critical time of blockage for a fracture to interpret the results. To this end, we employ direct numerical simulation tools and algorithms to simulate incompressible flow along with necessary transport equations that capture the kinetics of relevant chemical reactions. The numerical model is based on a finite volume method using a sequential non-iterative approach. It is found that the reactive transport of minerals has an important effect on reservoir porosity and permeability. According to the simulations, the flow of injected CO2 in the fracture is controlled by changes in the pore-scale permeability. The fracture ceases to be a fluid channel due to geochemical reactions of minerals. In addition, using parameter analysis we also determine the effect of various reaction kinetics on permeability of porous media.

  3. Techniques for Collection and Analysis of Pop-Plot Data for Use in Parameterization of Reactive Flow Models

    Science.gov (United States)

    Lee, Richard; Svingala, Forrest; Dorgan, Robert; Dattelbaum, Dana; Furnish, Michael; Sutherland, Gerrit

    2017-06-01

    Reactive flow models have been used to design explosive trains and predict explosive response to various mechanical insults. Parametrization of these models can be determined using short-duration shock data from thin flyers for ignition behavior and sustained pulse Pop-plot data for growth to detonation behavior. The latter was measured in an explosive using 4 experimental configurations with different data collection techniques. The first two used gas-gun driven 1-D shock waves and either embedded particle velocity gauges, or photon Doppler velocimetry at the end of different sample thicknesses. The second two used explosive donors to produce either a 1-D or quasi-1-D shock wave in wedge or cylindrical acceptors, respectively. Break out of the detonation wave in wedge samples was observed by streak camera, while embedded time of arrival gauges were used for cylindrical samples. Run-distances were compared between all 4 cases using a consistent method involving the intersection of two linear fits through data prior to and after transition to detonation. All methods were found to provide consistent data, indicating that one or a combination of these methods are suitable for parameterizing a reactive flow model.

  4. A box model study on photochemical interactions between VOCs and reactive halogen species in the marine boundary layer

    Directory of Open Access Journals (Sweden)

    K. Toyota

    2004-01-01

    Full Text Available A new chemical scheme is developed for the multiphase photochemical box model SEAMAC (size-SEgregated Aerosol model for Marine Air Chemistry to investigate photochemical interactions between volatile organic compounds (VOCs and reactive halogen species in the marine boundary layer (MBL. Based primarily on critically evaluated kinetic and photochemical rate parameters as well as a protocol for chemical mechanism development, the new scheme has achieved a near-explicit description of oxidative degradation of up to C3-hydrocarbons (CH4, C2H6, C3H8, C2H4, C3H6, and C2H2 initiated by reactions with OH radicals, Cl- and Br-atoms, and O3. Rate constants and product yields for reactions involving halogen species are taken from the literature where available, but the majority of them need to be estimated. In particular, addition reactions of halogen atoms with alkenes will result in forming halogenated organic intermediates, whose photochemical loss rates are carefully evaluated in the present work. Model calculations with the new chemical scheme reveal that the oceanic emissions of acetaldehyde (CH3CHO and alkenes (especially C3H6 are important factors for regulating reactive halogen chemistry in the MBL by promoting the conversion of Br atoms into HBr or more stable brominated intermediates in the organic form. The latter include brominated hydroperoxides, bromoacetaldehyde, and bromoacetone, which sequester bromine from a reactive inorganic pool. The total mixing ratio of brominated organic species thus produced is likely to reach 10-20% or more of that of inorganic gaseous bromine species over wide regions over the ocean. The reaction between Br atoms and C2H2 is shown to be unimportant for determining the degree of bromine activation in the remote MBL. These results imply that reactive halogen chemistry can mediate a link between the oceanic emissions of VOCs and the behaviors of compounds that are sensitive to halogen chemistry such as dimethyl

  5. Modeling and observational constraints on the sulfur cycle in the marine troposphere: a focus on reactive halogens and multiphase chemistry

    Science.gov (United States)

    Chen, Q.; Breider, T.; Schmidt, J.; Sherwen, T.; Evans, M. J.; Xie, Z.; Quinn, P.; Bates, T. S.; Alexander, B.

    2017-12-01

    The radiative forcing from marine boundary layer clouds is still highly uncertain, which partly stems from our poor understanding of cloud condensation nuclei (CCN) formation. The oxidation of dimethyl sulfide (DMS) and subsequent chemical evolution of its products (e.g. DMSO) are key processes in CCN formation, but are generally very simplified in large-scale models. Recent research has pointed out the importance of reactive halogens (e.g. BrO and Cl) and multiphase chemistry in the tropospheric sulfur cycle. In this study, we implement a series of sulfur oxidation mechanisms into the GEOS-Chem global chemical transport model, involving both gas-phase and multiphase oxidation of DMS, DMSO, MSIA and MSA, to improve our understanding of the sulfur cycle in the marine troposphere. DMS observations from six locations around the globe and MSA/nssSO42- ratio observations from two ship cruises covering a wide range of latitudes and longitudes are used to assess the model. Preliminary results reveal the important role of BrO for DMS oxidation at high latitudes (up to 50% over Southern Ocean). Oxidation of DMS by Cl radicals is small in the model (within 10% in the marine troposphere), probably due to an underrepresentation of Cl sources. Multiphase chemistry (e.g. oxidation by OH and O3 in cloud droplets) is not important for DMS oxidation but is critical for DMSO oxidation and MSA production and removal. In our model, about half of the DMSO is oxidized in clouds, leading to the formation of MSIA, which is further oxidized to form MSA. Overall, with the addition of reactive halogens and multiphase chemistry, the model is able to better reproduce observations of seasonal variations of DMS and MSA/nssSO42- ratios.

  6. Reactive transport model of the formation of oxide-type Ni-laterite profiles (Punta Gorda, Moa Bay, Cuba)

    Science.gov (United States)

    Domènech, Cristina; Galí, Salvador; Villanova-de-Benavent, Cristina; Soler, Josep M.; Proenza, Joaquín A.

    2017-10-01

    Oxide-type Ni-laterite deposits are characterized by a dominant limonite zone with goethite as the economically most important Ni ore mineral and a thin zone of hydrous Mg silicate-rich saprolite beneath the magnesium discontinuity. Fe, less soluble, is mainly retained forming goethite, while Ni is redeposited at greater depth in a Fe(III) and Ni-rich serpentine (serpentine II) or in goethite, where it adsorbs or substitutes for Fe in the mineral structure. Here, a 1D reactive transport model, using CrunchFlow, of Punta Gorda oxide-type Ni-laterite deposit (Moa Bay, Cuba) formation is presented. The model reproduces the formation of the different laterite horizons in the profile from an initial, partially serpentinized peridotite, in 106 years, validating the conceptual model of the formation of this kind of deposits in which a narrow saprolite horizon rich in Ni-bearing serpentine is formed above peridotite parent rock and a thick limonite horizon is formed over saprolite. Results also confirm that sorption of Ni onto goethite can explain the weight percent of Ni found in the Moa goethite. Sensitivity analyses accounting for the effect of key parameters (composition, dissolution rate, carbonate concentration, quartz precipitation) on the model results are also presented. It is found that aqueous carbonate concentration and quartz precipitation significantly affects the laterization process rate, while the effect of the composition of secondary serpentine or of mineral dissolution rates is minor. The results of this reactive transport modeling have proven useful to validate the conceptual models derived from field observations.

  7. Oxygen delivery, consumption, and conversion to reactive oxygen species in experimental models of diabetic retinopathy

    Science.gov (United States)

    Eshaq, Randa S.; Wright, William S.; Harris, Norman R.

    2014-01-01

    Retinal tissue receives its supply of oxygen from two sources – the retinal and choroidal circulations. Decreases in retinal blood flow occur in the early stages of diabetes, with the eventual development of hypoxia thought to contribute to pathological neovascularization. Oxygen consumption in the retina has been found to decrease in diabetes, possibly due to either a reduction in neuronal metabolism or to cell death. Diabetes also enhances the rate of conversion of oxygen to superoxide in the retina, with experimental evidence suggesting that mitochondrial superoxide not only drives the overall production of reactive oxygen species, but also initiates several pathways leading to retinopathy, including the increased activity of the polyol and hexosamine pathways, increased production of advanced glycation end products and expression of their receptors, and activation of protein kinase C. PMID:24936440

  8. A global plasma model for reactive deposition of compound films by modulated pulsed power magnetron sputtering discharges

    Science.gov (United States)

    Zheng, B. C.; Wu, Z. L.; Wu, B.; Li, Y. G.; Lei, M. K.

    2017-05-01

    A spatially averaged, time-dependent global plasma model has been developed to describe the reactive deposition of a TiAlSiN thin film by modulated pulsed power magnetron sputtering (MPPMS) discharges in Ar/N2 mixture gas, based on the particle balance and the energy balance in the ionization region, and considering the formation and erosion of the compound at the target surface. The modeling results show that, with increasing the N2 partial pressure from 0% to 40% at a constant working pressure of 0.3 Pa, the electron temperature during the strongly ionized period increases from 4 to 7 eV and the effective power transfer coefficient, which represents the power fraction that effectively heats the electrons and maintains the discharge, increases from about 4% to 7%; with increasing the working pressure from 0.1 to 0.7 Pa at a constant N2 partial pressure of 25%, the electron temperature decreases from 10 to 4 eV and the effective power transfer coefficient decreases from 8% to 5%. Using the modeled plasma parameters to evaluate the kinetic energy of arriving ions, the ion-to-neutral flux ratio of deposited species, and the substrate heating, the variations of process parameters that increase these values lead to an enhanced adatom mobility at the target surface and an increased input energy to the substrate, corresponding to the experimental observation of surface roughness reduction, the microstructure transition from the columnar structure to the dense featureless structure, and the enhancement of phase separation. At higher N2 partial pressure or lower working pressure, the modeling results demonstrate an increase in electron temperature, which shifts the discharge balance of Ti species from Ti+ to Ti2+ and results in a higher return fraction of Ti species, corresponding to the higher Al/Ti ratio of deposited films at these conditions. The modeling results are well correlated with the experimental observation of the composition variation and the microstructure

  9. Meter-Scale Reactive Transport Modeling of CO2-Rich Fluid Flow along Debonded Wellbore Casing-Cement Interfaces.

    Science.gov (United States)

    Wolterbeek, Timotheus K T; Raoof, Amir

    2018-03-20

    Defects along wellbore interfaces constitute potential pathways for CO 2 to leak from geological storage systems. In previous experimental work, we demonstrated that CO 2 -induced reaction over length-scales of several meters can lead to self-sealing of such defects. In the present work, we develop a reactive transport model that, on the one hand, enables μm-mm scale exploration of reactions along debonding defects and, on the other hand, allows simulation of the large, 6 m-long samples used in our experiments. At these lengths, we find that interplay between flow velocity and reaction rate strongly affects opening/sealing of interfacial defects, and depth of chemical alteration. Carbonate precipitation in initially open defects decreases flow rate, leading to a transition from advection-dominated to diffusion-dominated reactive transport, with acidic conditions becoming progressively more confined upstream. We investigate how reaction kinetics, portlandite content, and the nature of the carbonate products impact the extent of cement alteration and permeability reduction. Notably, we observe that nonuniformity of the initial defect geometry has a profound effect on the self-sealing behavior and permeability evolution as observed on the meter scale. We infer that future wellbore models need to consider the effects of such aperture variations to obtain reliable upscaling relations.

  10. Fringe-controlled biodegradation under dynamic conditions: Quasi 2-D flow-through experiments and reactive-transport modeling

    Science.gov (United States)

    Eckert, Dominik; Kürzinger, Petra; Bauer, Robert; Griebler, Christian; Cirpka, Olaf A.

    2015-01-01

    Biodegradation in contaminated aquifers has been shown to be most pronounced at the fringe of contaminant plumes, where mixing of contaminated water and ambient groundwater, containing dissolved electron acceptors, stimulates microbial activity. While physical mixing of contaminant and electron acceptor by transverse dispersion has been shown to be the major bottleneck for biodegradation in steady-state plumes, so far little is known on the effect of flow and transport dynamics (caused, e.g., by a seasonally fluctuating groundwater table) on biodegradation in these systems. Towards this end we performed experiments in quasi-two-dimensional flow-through microcosms on aerobic toluene degradation by Pseudomonas putida F1. Plume dynamics were simulated by vertical alteration of the toluene plume position and experimental results were analyzed by reactive-transport modeling. We found that, even after disappearance of the toluene plume for two weeks, the majority of microorganisms stayed attached to the sediment and regained their full biodegradation potential within two days after reappearance of the toluene plume. Our results underline that besides microbial growth, also maintenance and dormancy are important processes that affect biodegradation performance under transient environmental conditions and therefore deserve increased consideration in future reactive-transport modeling.

  11. A minimally invasive human in vivo cutaneous wound model for the evaluation of innate skin reactivity and healing status.

    Science.gov (United States)

    Varol, Alexandra L; Anderson, Chris D

    2010-07-01

    Individual variability in skin reactivity and healing capacity after trauma are important clinical issues. The aims were to develop an in vivo, human wound model based on a standardised minimal skin injury and to demonstrate therapeutic effect of simple wound therapies in terms of morphological wound outcome with changes in skin blood perfusion as a quantified indicator of wound healing. In a series of experiments, wounds were induced on the normal forearm skin of volunteers using a blood collection lancet. This was well tolerated. Wounds were assessed by naked eye examination or laser Doppler perfusion imaging (LDPI) at baseline and at up to 6 further time points up to 96 h in control wounds and wounds treated by commonly used occlusive dressing options. Assessment by clinical observation with 10x magnification showed over 96 h a progression of erythema, surface crust, a new keratinisation layer and finally healed areas. LDPI quantifying wound erythema showed a peak at 24 h and near normal levels at 96 h. Inter-individual variability was evident but intra-individual variability was much less pronounced. Wounds treated with occlusion showed a statistically significant more rapid return to baseline blood perfusion as measured by LDPI compared to controls supported by favourable healing parameters in the clinical assessment. The paper exemplifies use of non-invasive, bioengineering technique for quantification of individual innate variability in skin reactivity, wound healing capacity and therapeutic effect in a well-tolerated in vivo, human, minimal skin trauma model.

  12. Simulation of Front Instabilities in Density-Driven Flow, Using a Reactive Transport Model for Biogrout Combined with a Randomly Distributed Permeability Field

    NARCIS (Netherlands)

    Van Wijngaarden-van Rossum, W.K.; Van Paassen, L.A.; Vermolen, F.J.; Van Meurs, G.A.M.; Vuik, C.

    2016-01-01

    Biogrout is a method to strengthen granular soil, which is based on microbial-induced carbonate precipitation. To model the Biogrout process, a reactive transport model is used. Since high flow rates are undesirable for the Biogrout process, the model equations can be solved with a standard Galerkin

  13. Equilibrium, kinetic and reactive transport models for Pu: employing numerical methods to uncover the nature of the intrinsic colloid

    International Nuclear Information System (INIS)

    Schwantes, Jon M.; Batchelor, Bill

    2000-01-01

    Future missions for the Department of Defense include processing plutonium for vitrification and conversion to mixed oxide fuels for commercial use. Such processing could result in the production of Pu-containing waste and unplanned releases of Pu to the environment. Some releases related to plutonium processing have occurred in the past. However, scientists are currently not able to explain the observed behavior of plutonium in natural systems. For example, classical filtration theory predicts that plutonium transport within groundwater should be limited to a few tens of meters. Experimental observations, however, show that plutonium is present in groundwater at distances orders of magnitude farther away from its source than predicted. Before adequate disposal practices can be designed for plutonium, its behavior in these systems must be better understood. The overall goal of this project is to develop equilibrium, kinetic and reactive transport models that describe the behavior of Pu in aqueous systems and to apply these models to natural and engineered systems

  14. The effects of gas-fluid-rock interactions on CO2 injection and storage: Insights from reactive transport modeling

    Energy Technology Data Exchange (ETDEWEB)

    Xiao, Y.; Xu, T.; Pruess, K.

    2008-10-15

    Possible means of reducing atmospheric CO{sub 2} emissions include injecting CO{sub 2} in petroleum reservoirs for Enhanced Oil Recovery or storing CO{sub 2} in deep saline aquifers. Large-scale injection of CO{sub 2} into subsurface reservoirs would induce a complex interplay of multiphase flow, capillary trapping, dissolution, diffusion, convection, and chemical reactions that may have significant impacts on both short-term injection performance and long-term fate of CO{sub 2} storage. Reactive Transport Modeling is a promising approach that can be used to predict the spatial and temporal evolution of injected CO{sub 2} and associated gas-fluid-rock interactions. This presentation will summarize recent advances in reactive transport modeling of CO{sub 2} storage and review key technical issues on (1) the short- and long-term behavior of injected CO{sub 2} in geological formations; (2) the role of reservoir mineral heterogeneity on injection performance and storage security; (3) the effect of gas mixtures (e.g., H{sub 2}S and SO{sub 2}) on CO{sub 2} storage; and (4) the physical and chemical processes during potential leakage of CO{sub 2} from the primary storage reservoir. Simulation results suggest that CO{sub 2} trapping capacity, rate, and impact on reservoir rocks depend on primary mineral composition and injecting gas mixtures. For example, models predict that the injection of CO{sub 2} alone or co-injection with H{sub 2}S in both sandstone and carbonate reservoirs lead to acidified zones and mineral dissolution adjacent to the injection well, and carbonate precipitation and mineral trapping away from the well. Co-injection of CO{sub 2} with H{sub 2}S and in particular with SO{sub 2} causes greater formation alteration and complex sulfur mineral (alunite, anhydrite, and pyrite) trapping, sometimes at a much faster rate than previously thought. The results from Reactive Transport Modeling provide valuable insights for analyzing and assessing the dynamic

  15. Genomic Analysis of Reactive Astrogliosis

    OpenAIRE

    Zamanian, JL; Xu, L; Foo, LC; Nouri, N; Zhou, L; Giffard, RG; Barres, BA

    2012-01-01

    Reactive astrogliosis is characterized by a profound change in astrocyte phenotype in response to all CNS injuries and diseases. To better understand the reactive astrocyte state, we used Affymetrix GeneChip arrays to profile gene expression in populations of reactive astrocytes isolated at various time points after induction using two mouse injury models, ischemic stroke and neuroinflammation. We find reactive gliosis consists of a rapid, but quickly attenuated induction of gene expression a...

  16. Assessing Cognitive and Affective Empathy Through the Interpersonal Reactivity Index: An Argument Against a Two-Factor Model.

    Science.gov (United States)

    Chrysikou, Evangelia G; Thompson, W Jake

    2016-12-01

    One aspect of higher order social cognition is empathy, a psychological construct comprising a cognitive (recognizing emotions) and an affective (responding to emotions) component. The complex nature of empathy complicates the accurate measurement of these components. The most widely used measure of empathy is the Interpersonal Reactivity Index (IRI). However, the factor structure of the IRI as it is predominantly used in the psychological literature differs from Davis's original four-factor model in that it arbitrarily combines the subscales to form two factors: cognitive and affective empathy. This two-factor model of the IRI, although popular, has yet to be examined for psychometric support. In the current study, we examine, for the first time, the validity of this alternative model. A confirmatory factor analysis showed poor model fit for this two-factor structure. Additional analyses offered support for the original four-factor model, as well as a hierarchical model for the scale. In line with previous findings, females scored higher on the IRI than males. Our findings indicate that the IRI, as it is currently used in the literature, does not accurately measure cognitive and affective empathy and highlight the advantages of using the original four-factor structure of the scale for empathy assessments. © The Author(s) 2015.

  17. Modeling of coulpled deformation and permeability evolution during fault reactivation induced by deep underground injection of CO2

    Energy Technology Data Exchange (ETDEWEB)

    Cappa, F.; Rutqvist, J.

    2010-06-01

    The interaction between mechanical deformation and fluid flow in fault zones gives rise to a host of coupled hydromechanical processes fundamental to fault instability, induced seismicity, and associated fluid migration. In this paper, we discuss these coupled processes in general and describe three modeling approaches that have been considered to analyze fluid flow and stress coupling in fault-instability processes. First, fault hydromechanical models were tested to investigate fault behavior using different mechanical modeling approaches, including slip interface and finite-thickness elements with isotropic or anisotropic elasto-plastic constitutive models. The results of this investigation showed that fault hydromechanical behavior can be appropriately represented with the least complex alternative, using a finite-thickness element and isotropic plasticity. We utilized this pragmatic approach coupled with a strain-permeability model to study hydromechanical effects on fault instability during deep underground injection of CO{sub 2}. We demonstrated how such a modeling approach can be applied to determine the likelihood of fault reactivation and to estimate the associated loss of CO{sub 2} from the injection zone. It is shown that shear-enhanced permeability initiated where the fault intersects the injection zone plays an important role in propagating fault instability and permeability enhancement through the overlying caprock.

  18. Inhibiting C-Reactive Protein for the Treatment of Cardiovascular Disease: Promising Evidence from Rodent Models

    Directory of Open Access Journals (Sweden)

    Alexander J. Szalai

    2014-01-01

    Full Text Available Raised blood C-reactive protein (CRP level is a predictor of cardiovascular events, but whether blood CRP is causal in the disease process is unknown. The latter would best be defined by pharmacological inhibition of the protein in the context of a randomized case-control study. However, no CRP specific drug is currently available so such a prospective study cannot be performed. Blood CRP is synthesized primarily in the liver and the liver is an organ where antisense oligonucleotide (ASO drugs accumulate. Taking advantage of this we evaluated the efficacy of CRP specific ASOs in rodents with experimentally induced cardiovascular damage. Treating rats for 4 weeks with a rat CRP-specific ASO achieved >60% reduction of blood CRP. Notably, this effect was associated with improved heart function and pathology following myocardial infarction (induced by ligation of the left anterior descending artery. Likewise in human CRP transgenic mice treated for 2 weeks with a human CRP-specific ASO, blood human CRP was reduced by >70% and carotid artery patency was improved (2 weeks after surgical ligation. CRP specific ASOs might pave the way towards a placebo-controlled trial that could clarify the role of CRP in cardiovascular disease.

  19. A theoretical framework for modeling dilution enhancement of non-reactive solutes in heterogeneous porous media.

    Science.gov (United States)

    de Barros, F P J; Fiori, A; Boso, F; Bellin, A

    2015-01-01

    Spatial heterogeneity of the hydraulic properties of geological porous formations leads to erratically shaped solute clouds, thus increasing the edge area of the solute body and augmenting the dilution rate. In this study, we provide a theoretical framework to quantify dilution of a non-reactive solute within a steady state flow as affected by the spatial variability of the hydraulic conductivity. Embracing the Lagrangian concentration framework, we obtain explicit semi-analytical expressions for the dilution index as a function of the structural parameters of the random hydraulic conductivity field, under the assumptions of uniform-in-the-average flow, small injection source and weak-to-mild heterogeneity. Results show how the dilution enhancement of the solute cloud is strongly dependent on both the statistical anisotropy ratio and the heterogeneity level of the porous medium. The explicit semi-analytical solution also captures the temporal evolution of the dilution rate; for the early- and late-time limits, the proposed solution recovers previous results from the literature, while at intermediate times it reflects the increasing interplay between large-scale advection and local-scale dispersion. The performance of the theoretical framework is verified with high resolution numerical results and successfully tested against the Cape Cod field data. Copyright © 2015 Elsevier B.V. All rights reserved.

  20. A stochastic model of reactive solute transport with time-varying velocity in a heterogeneous aquifer

    Science.gov (United States)

    Kabala, Z. J.; Sposito, Garrison

    1991-03-01

    The cumulant expansion method, used previously by Sposito and Barry (1987) to derive an ensemble average transport equation for a tracer moving in a heterogeneous aquifer, is generalized to the case of a reactive solute that can adsorb linearly and undergo first-order decay. In the process we also generalize the Van Kampen (1987) result for the cumulant expansion of a multiplicative stochastic differential equation containing a time-dependent sure matrix. The resulting partial differential equation exhibits terms with field-scale coefficients that are analogous to those in the corresponding nonstochastic local-scale transport equation. There are also new terms in the third- and fourth-order spatial derivatives of the ensemble average concentration. It is demonstrated that the effective solute velocity for the aqueous concentration, not that for the total concentration (aqueous plus sorbed), is relevant for a field-scale description of solute transport. The field-scale effective solute velocity, dispersion coefficient, retardation factor, and first-order decay parameters, unlike their local-scale counterparts, are time-dependent because of autocorrelations and cross correlations among the random local solute velocity, retardation factor, and first-order decay constant. It is shown also that negative cross correlations between the random tracer solute velocity and the inverse of the local retardation factor may produce both enhanced dispersion and a temporal growth in the field-scale retardation factor. These effects are possible in any heterogeneous aquifer for which a stochastic description of aquifer spatial variability is appropriate.

  1. Sirtuin modulators control reactive gliosis in an in vitro model of Alzheimer’s disease

    Directory of Open Access Journals (Sweden)

    Caterina eScuderi

    2014-05-01

    Full Text Available Among neurodegenerative disorders, Alzheimer’s disease (AD represents the most common cause of dementia in the elderly. Several genetic and environmental factors have been identified, however aging represents the most important risk factor in the development of AD. To date, no effective treatments to prevent or slow this dementia are available. Sirtuins (SIRTs are a family of NAD+-dependent enzymes, implicated in the control of a variety of biological processes that have the potential to modulate neurodegeneration. Here we tested the hypothesis that activation of SIRT1 or inhibition of SIRT2 would prevent reactive gliosis which is considered one of the most important hallmark of AD. Primary rat astrocytes were activated with beta amyloid 1-42 (Aβ 1-42 and treated with resveratrol (RSV or AGK-2, a SIRT1 activator and a SIRT2-selective inhibitor, respectively. Results showed that both RSV and AGK-2 were able to reduce astrocyte activation as well as the production of pro-inflammatory mediators. These data disclose novel findings about the therapeutic potential of SIRT modulators, and suggest novel strategies for AD treatment.

  2. Reactive oxygen species scavengers ameliorate mechanical allodynia in a rat model of cancer-induced bone pain

    Directory of Open Access Journals (Sweden)

    Ya-Qun Zhou

    2018-04-01

    Full Text Available Cancer-induced bone pain (CIBP is a frequent complication in patients suffering from bone metastases. Previous studies have demonstrated a pivotal role of reactive oxygen species (ROS in inflammatory and neuropathic pain, and ROS scavengers exhibited potent antinociceptive effect. However, the role of spinal ROS remains unclear. In this study, we investigated the analgesic effect of two ROS scavengers in a well-established CIBP model. Our results found that intraperitoneal injection of N-tert-Butyl-α-phenylnitrone (PBN, 50 and 100 mg/kg and 4-hydroxy-2,2,6,6-tetramethylpiperidine-1-oxyl (Tempol, 100 and 200 mg/kg significantly suppressed the established mechanical allodynia in CIBP rats. Moreover, repeated injection of PBN and Tempol showed cumulative analgesic effect without tolerance. However, early treatment with PBN and Tempol failed to prevent the development of CIBP. Naive rats received repetitive injection of PBN and Tempol showed no significant change regarding the nociceptive responses. Finally, PBN and Tempol treatment notably suppressed the activation of spinal microglia in CIBP rats. In conclusion, ROS scavengers attenuated established CIBP by suppressing the activation of microglia in the spinal cord. Keywords: Cancer-induced bone pain, Reactive oxygen species, PBN, Tempol

  3. Riluzole neuroprotection in a parkinson's disease model involves suppression of reactive astrocytosis but not GLT-1 regulation

    Directory of Open Access Journals (Sweden)

    Carbone Marica

    2012-04-01

    Full Text Available Abstract Background Riluzole is a neuroprotective drug used in the treatment of motor neurone disease. Recent evidence suggests that riluzole can up-regulate the expression and activity of the astrocyte glutamate transporter, GLT-1. Given that regulation of glutamate transport is predicted to be neuroprotective in Parkinson's disease, we tested the effect of riluzole in parkinsonian rats which had received a unilateral 6-hydroxydopamine injection into the median forebrain bundle. Results Rats were treated with intraperitoneal riluzole (4 mg/kg or 8 mg/kg, 1 hour before the lesion then once daily for seven days. Riluzole produced a modest but significant attenuation of dopamine neurone degeneration, assessed by suppression of amphetamine-induced rotations, preservation of tyrosine hydroxylase positive neuronal cell bodies in the substantia nigra pars compacta and attenuation of striatal tyrosine hydroxylase protein loss. Seven days after 6-hydroxydopamine lesion, reactive astrocytosis was observed in the striatum, as determined by increases in expression of glial fibrillary acidic protein, however the glutamate transporter, GLT-1, which is also expressed in astrocytes was not regulated by the lesion. Conclusions The results confirm that riluzole is a neuroprotective agent in a rodent model of parkinson's disease. Riluzole administration did not regulate GLT-1 levels but significantly reduced GFAP levels, in the lesioned striatum. Riluzole suppression of reactive astrocytosis is an intriguing finding which might contribute to the neuroprotective effects of this drug.

  4. New fluorescent probes of the hydroxyl radical: characterisation and modelization of the reactivity of coumarin derivatives with HO

    International Nuclear Information System (INIS)

    Louit, G.

    2005-10-01

    The hydroxyl radical is involved in a wide range of different fields, from oxidative stress to atmospheric chemistry. In addition to the study of oxidative damage in biological media, the hydroxyl radical detection allows to perform a dosimetry when it is produced by ionising radiation. The aims of this work have been double: - to improve the detection of the hydroxyl radical by the design of new probes - to improve knowledge on the reactive pathways in which the hydroxyl radical is involved. We have studied the coumarin molecule, as well as 6 derivatives that we have synthesised, as fluorescent probes of the hydroxyl radical. Firstly, fluorescence spectroscopy and HPLC chromatography have allowed the evaluation of the sensibility and selectivity of detection of the probes. Consequently to this study, two applications have been developed, concerning the determination of rate constants by competition kinetics and bidimensional dosimetry. Secondly, we have studied the reactivity of the hydroxyl radical through the regioselectivity of its addition on the aromatic cycle. This problem was addressed by the combined use of experimental methods such as time resolved kinetics and HPLC along with interpretation from classical and ab initio modelization. (author)

  5. Utilizing Non-Equilibrium Thermodynamics and Reactive Transport to Model CH4 Production from the Nankai Trough Gas Hydrate Reservoir

    Directory of Open Access Journals (Sweden)

    Khadijeh Qorbani

    2017-07-01

    Full Text Available The ongoing search for new sources of energy has brought natural gas hydrate (NGH reservoirs to the forefront of attention in both academia and the industry. The amount of gas reserves trapped within these reservoirs surpasses all of the conventional fossil fuel sources explored so far, which makes it of utmost importance to predict their production potential and safety. One of the challenges facing those attempting to analyse their behaviour is that the large number of involved phases make NGHs unable to ever reach equilibrium in nature. Field-scale experiments are expensive and time consuming. However, computer simulations have now become capable of modelling different gas production scenarios, as well as production optimization analyses. In addition to temperature and pressure, independent thermodynamic parameters for hydrate stabilization include the hydrate composition and concentrations for all co-existing phases. It is therefore necessary to develop and implement realistic kinetic models accounting for all significant routes for dissociation and reformation. The reactive transport simulator makes it easy to deploy nonequilibrium thermodynamics for the study of CH4 production from hydrate-bearing sediments by considering each hydrate-related transition as a separate pseudo reaction. In this work, we have used the expanded version of the RetrasoCodeBright (RCB reactive transport simulator to model exploitation of the methane hydrate (MH reservoir located in the Nankai Trough, Japan. Our results showed that higher permeabilities in the horizontal direction dominated the pressure drop propagation throughout the hydrate layers and affected their hydrate dissociation rates. Additionally, the comparison of the vertical well versus the horizontal well pattern indicated that hydrate dissociation was slightly higher in the vertical well scenario compared to the horizontal.

  6. Engineering model of the electric drives of separation device for simulation of automatic control systems of reactive power compensation by means of serially connected capacitors

    Science.gov (United States)

    Juromskiy, V. M.

    2016-09-01

    It is developed a mathematical model for an electric drive of high-speed separation device in terms of the modeling dynamic systems Simulink, MATLAB. The model is focused on the study of the automatic control systems of the power factor (Cosφ) of an actuator by compensating the reactive component of the total power by switching a capacitor bank in series with the actuator. The model is based on the methodology of the structural modeling of dynamic processes.

  7. An in-depth comparison of latent HIV-1 reactivation in multiple cell model systems and resting CD4+ T cells from aviremic patients.

    Science.gov (United States)

    Spina, Celsa A; Anderson, Jenny; Archin, Nancie M; Bosque, Alberto; Chan, Jonathan; Famiglietti, Marylinda; Greene, Warner C; Kashuba, Angela; Lewin, Sharon R; Margolis, David M; Mau, Matthew; Ruelas, Debbie; Saleh, Suha; Shirakawa, Kotaro; Siliciano, Robert F; Singhania, Akul; Soto, Paula C; Terry, Valeri H; Verdin, Eric; Woelk, Christopher; Wooden, Stacey; Xing, Sifei; Planelles, Vicente

    2013-01-01

    The possibility of HIV-1 eradication has been limited by the existence of latently infected cellular reservoirs. Studies to examine control of HIV latency and potential reactivation have been hindered by the small numbers of latently infected cells found in vivo. Major conceptual leaps have been facilitated by the use of latently infected T cell lines and primary cells. However, notable differences exist among cell model systems. Furthermore, screening efforts in specific cell models have identified drug candidates for "anti-latency" therapy, which often fail to reactivate HIV uniformly across different models. Therefore, the activity of a given drug candidate, demonstrated in a particular cellular model, cannot reliably predict its activity in other cell model systems or in infected patient cells, tested ex vivo. This situation represents a critical knowledge gap that adversely affects our ability to identify promising treatment compounds and hinders the advancement of drug testing into relevant animal models and clinical trials. To begin to understand the biological characteristics that are inherent to each HIV-1 latency model, we compared the response properties of five primary T cell models, four J-Lat cell models and those obtained with a viral outgrowth assay using patient-derived infected cells. A panel of thirteen stimuli that are known to reactivate HIV by defined mechanisms of action was selected and tested in parallel in all models. Our results indicate that no single in vitro cell model alone is able to capture accurately the ex vivo response characteristics of latently infected T cells from patients. Most cell models demonstrated that sensitivity to HIV reactivation was skewed toward or against specific drug classes. Protein kinase C agonists and PHA reactivated latent HIV uniformly across models, although drugs in most other classes did not.

  8. An in-depth comparison of latent HIV-1 reactivation in multiple cell model systems and resting CD4+ T cells from aviremic patients.

    Directory of Open Access Journals (Sweden)

    Celsa A Spina

    Full Text Available The possibility of HIV-1 eradication has been limited by the existence of latently infected cellular reservoirs. Studies to examine control of HIV latency and potential reactivation have been hindered by the small numbers of latently infected cells found in vivo. Major conceptual leaps have been facilitated by the use of latently infected T cell lines and primary cells. However, notable differences exist among cell model systems. Furthermore, screening efforts in specific cell models have identified drug candidates for "anti-latency" therapy, which often fail to reactivate HIV uniformly across different models. Therefore, the activity of a given drug candidate, demonstrated in a particular cellular model, cannot reliably predict its activity in other cell model systems or in infected patient cells, tested ex vivo. This situation represents a critical knowledge gap that adversely affects our ability to identify promising treatment compounds and hinders the advancement of drug testing into relevant animal models and clinical trials. To begin to understand the biological characteristics that are inherent to each HIV-1 latency model, we compared the response properties of five primary T cell models, four J-Lat cell models and those obtained with a viral outgrowth assay using patient-derived infected cells. A panel of thirteen stimuli that are known to reactivate HIV by defined mechanisms of action was selected and tested in parallel in all models. Our results indicate that no single in vitro cell model alone is able to capture accurately the ex vivo response characteristics of latently infected T cells from patients. Most cell models demonstrated that sensitivity to HIV reactivation was skewed toward or against specific drug classes. Protein kinase C agonists and PHA reactivated latent HIV uniformly across models, although drugs in most other classes did not.

  9. An In-Depth Comparison of Latent HIV-1 Reactivation in Multiple Cell Model Systems and Resting CD4+ T Cells from Aviremic Patients

    Science.gov (United States)

    Spina, Celsa A.; Anderson, Jenny; Archin, Nancie M.; Bosque, Alberto; Chan, Jonathan; Famiglietti, Marylinda; Greene, Warner C.; Kashuba, Angela; Lewin, Sharon R.; Margolis, David M.; Mau, Matthew; Ruelas, Debbie; Saleh, Suha; Shirakawa, Kotaro; Siliciano, Robert F.; Singhania, Akul; Soto, Paula C.; Terry, Valeri H.; Verdin, Eric; Woelk, Christopher; Wooden, Stacey; Xing, Sifei; Planelles, Vicente

    2013-01-01

    The possibility of HIV-1 eradication has been limited by the existence of latently infected cellular reservoirs. Studies to examine control of HIV latency and potential reactivation have been hindered by the small numbers of latently infected cells found in vivo. Major conceptual leaps have been facilitated by the use of latently infected T cell lines and primary cells. However, notable differences exist among cell model systems. Furthermore, screening efforts in specific cell models have identified drug candidates for “anti-latency” therapy, which often fail to reactivate HIV uniformly across different models. Therefore, the activity of a given drug candidate, demonstrated in a particular cellular model, cannot reliably predict its activity in other cell model systems or in infected patient cells, tested ex vivo. This situation represents a critical knowledge gap that adversely affects our ability to identify promising treatment compounds and hinders the advancement of drug testing into relevant animal models and clinical trials. To begin to understand the biological characteristics that are inherent to each HIV-1 latency model, we compared the response properties of five primary T cell models, four J-Lat cell models and those obtained with a viral outgrowth assay using patient-derived infected cells. A panel of thirteen stimuli that are known to reactivate HIV by defined mechanisms of action was selected and tested in parallel in all models. Our results indicate that no single in vitro cell model alone is able to capture accurately the ex vivo response characteristics of latently infected T cells from patients. Most cell models demonstrated that sensitivity to HIV reactivation was skewed toward or against specific drug classes. Protein kinase C agonists and PHA reactivated latent HIV uniformly across models, although drugs in most other classes did not. PMID:24385908

  10. One-Dimensional Transport with Equilibrium Chemistry (OTEQ) - A Reactive Transport Model for Streams and Rivers

    Science.gov (United States)

    Runkel, Robert L.

    2010-01-01

    OTEQ is a mathematical simulation model used to characterize the fate and transport of waterborne solutes in streams and rivers. The model is formed by coupling a solute transport model with a chemical equilibrium submodel. The solute transport model is based on OTIS, a model that considers the physical processes of advection, dispersion, lateral inflow, and transient storage. The equilibrium submodel is based on MINTEQ, a model that considers the speciation and complexation of aqueous species, acid-base reactions, precipitation/dissolution, and sorption. Within OTEQ, reactions in the water column may result in the formation of solid phases (precipitates and sorbed species) that are subject to downstream transport and settling processes. Solid phases on the streambed may also interact with the water column through dissolution and sorption/desorption reactions. Consideration of both mobile (waterborne) and immobile (streambed) solid phases requires a unique set of governing differential equations and solution techniques that are developed herein. The partial differential equations describing physical transport and the algebraic equations describing chemical equilibria are coupled using the sequential iteration approach. The model's ability to simulate pH, precipitation/dissolution, and pH-dependent sorption provides a means of evaluating the complex interactions between instream chemistry and hydrologic transport at the field scale. This report details the development and application of OTEQ. Sections of the report describe model theory, input/output specifications, model applications, and installation instructions. OTEQ may be obtained over the Internet at http://water.usgs.gov/software/OTEQ.

  11. Prediction of dissolved reactive phosphorus losses from small agricultural catchments: calibration and validation of a parsimonious model

    Directory of Open Access Journals (Sweden)

    C. Hahn

    2013-10-01

    Full Text Available Eutrophication of surface waters due to diffuse phosphorus (P losses continues to be a severe water quality problem worldwide, causing the loss of ecosystem functions of the respective water bodies. Phosphorus in runoff often originates from a small fraction of a catchment only. Targeting mitigation measures to these critical source areas (CSAs is expected to be most efficient and cost-effective, but requires suitable tools. Here we investigated the capability of the parsimonious Rainfall-Runoff-Phosphorus (RRP model to identify CSAs in grassland-dominated catchments based on readily available soil and topographic data. After simultaneous calibration on runoff data from four small hilly catchments on the Swiss Plateau, the model was validated on a different catchment in the same region without further calibration. The RRP model adequately simulated the discharge and dissolved reactive P (DRP export from the validation catchment. Sensitivity analysis showed that the model predictions were robust with respect to the classification of soils into "poorly drained" and "well drained", based on the available soil map. Comparing spatial hydrological model predictions with field data from the validation catchment provided further evidence that the assumptions underlying the model are valid and that the model adequately accounts for the dominant P export processes in the target region. Thus, the parsimonious RRP model is a valuable tool that can be used to determine CSAs. Despite the considerable predictive uncertainty regarding the spatial extent of CSAs, the RRP can provide guidance for the implementation of mitigation measures. The model helps to identify those parts of a catchment where high DRP losses are expected or can be excluded with high confidence. Legacy P was predicted to be the dominant source for DRP losses and thus, in combination with hydrologic active areas, a high risk for water quality.

  12. Reactive Arthritis

    Directory of Open Access Journals (Sweden)

    Eren Erken

    2013-06-01

    Full Text Available Reactive arthritis is an acute, sterile, non-suppurative and inflammatory arthropaty which has occured as a result of an infectious processes, mostly after gastrointestinal and genitourinary tract infections. Reiter syndrome is a frequent type of reactive arthritis. Both reactive arthritis and Reiter syndrome belong to the group of seronegative spondyloarthropathies, associated with HLA-B27 positivity and characterized by ongoing inflammation after an infectious episode. The classical triad of Reiter syndrome is defined as arthritis, conjuctivitis and urethritis and is seen only in one third of patients with Reiter syndrome. Recently, seronegative asymmetric arthritis and typical extraarticular involvement are thought to be adequate for the diagnosis. However, there is no established criteria for the diagnosis of reactive arthritis and the number of randomized and controlled studies about the therapy is not enough. [Archives Medical Review Journal 2013; 22(3.000: 283-299

  13. Distinguishing Environment and System in Coloured Petri Net Models of Reactive Systems

    DEFF Research Database (Denmark)

    Tjell, Simon

    2007-01-01

    code-generation from models. A prototypical tool has been implemented for performing the structural analysis of Coloured Petri Net models and the principles of this tool is described. The aim of the paper is to make the guidelines and their formalized definitions along with a proof-of-concept...

  14. A Simple Model for the Vertical Transport of Reactive Species in the Convective Atmospheric Boundary Layer

    DEFF Research Database (Denmark)

    Kristensen, Leif; Lenschow, Donald H.; Gurarie, David

    2010-01-01

    We have developed a simple, steady-state, one-dimensional second-order closure model to obtain continuous profiles of turbulent fluxes and mean concentrations of non-conserved scalars in a convective boundary layer without shear. As a basic tool we first set up a model for conserved species with ...

  15. What makes ecological systems reactive?

    Science.gov (United States)

    Snyder, Robin E

    2010-06-01

    Although perturbations from a stable equilibrium must ultimately vanish, they can grow initially, and the maximum initial growth rate is called reactivity. Reactivity thus identifies systems that may undergo transient population surges or drops in response to perturbations; however, we lack biological and mathematical intuition about what makes a system reactive. This paper presents upper and lower bounds on reactivity for an arbitrary linearized model, explores their strictness, and discusses their biological implications. I find that less stable systems (i.e. systems with long transients) have a smaller possible range of reactivities for which no perturbations grow. Systems with more species have a higher capacity to be reactive, assuming species interactions do not weaken too rapidly as the number of species increases. Finally, I find that in discrete time, reactivity is determined largely by mean interaction strength and neither discrete nor continuous time reactivity are sensitive to food web topology. 2010 Elsevier Inc. All rights reserved.

  16. Patterns of Children’s Adrenocortical Reactivity to Interparental Conflict and Associations with Child Adjustment: A Growth Mixture Modeling Approach

    Science.gov (United States)

    Koss, Kalsea J.; George, Melissa R. W.; Davies, Patrick T.; Cicchetti, Dante; Cummings, E. Mark; Sturge-Apple, Melissa L.

    2013-01-01

    Examining children’s physiological functioning is an important direction for understanding the links between interparental conflict and child adjustment. Utilizing growth mixture modeling, the present study examined children’s cortisol reactivity patterns in response to a marital dispute. Analyses revealed three different patterns of cortisol responses, consistent with both a sensitization and an attenuation hypothesis. Child-rearing disagreements and perceived threat were associated with children exhibiting a rising cortisol pattern whereas destructive conflict was related to children displaying a flat pattern. Physiologically rising patterns were also linked with emotional insecurity and internalizing and externalizing behaviors. Results supported a sensitization pattern of responses as maladaptive for children in response to marital conflict with evidence also linking an attenuation pattern with risk. The present study supports children’s adrenocortical functioning as one mechanism through which interparental conflict is related to children’s coping responses and psychological adjustment. PMID:22545835

  17. Use of a multi-species reactive transport model to simulate chloride ingress in mortar exposed to NaCl solution or sea-water

    DEFF Research Database (Denmark)

    Jensen, Mads Mønster; De Weerdt, K.; Johannesson, Björn

    2015-01-01

    Simulations of ion ingress in Portland cement mortar using a multi-species reactive mass transport model are compared with experimental test results. The model is an extended version of the Poisson–Nernst–Planck equations, accounting for chemical equilibrium. Saturated mortar samples were exposed...

  18. Reactive Systems

    DEFF Research Database (Denmark)

    Aceto, Luca; Ingolfsdottir, Anna; Larsen, Kim Guldstrand

    A reactive system comprises networks of computing components, achieving their goals through interaction among themselves and their environment. Thus even relatively small systems may exhibit unexpectedly complex behaviours. As moreover reactive systems are often used in safety critical systems......, the need for mathematically based formal methodology is increasingly important. There are many books that look at particular methodologies for such systems. This book offers a more balanced introduction for graduate students and describes the various approaches, their strengths and weaknesses, and when...

  19. Kinetic dissolution of carbonates and Mn oxides in acidic water: Measurement of in situ field rates and reactive transport modeling

    Science.gov (United States)

    Brown, J.G.; Glynn, P.D.

    2003-01-01

    The kinetics of carbonate and Mn oxide dissolution under acidic conditions were examined through the in situ exposure of pure phase samples to acidic ground water in Pinal Creek Basin, Arizona. The average long-term calculated in situ dissolution rates for calcite and dolomite were 1.65??10-7 and 3.64??10-10 mmol/(cm2 s), respectively, which were about 3 orders of magnitude slower than rates derived in laboratory experiments by other investigators. Application of both in situ and lab-derived calcite and dolomite dissolution rates to equilibrium reactive transport simulations of a column experiment did not improve the fit to measured outflow chemistry: at the spatial and temporal scales of the column experiment, the use of an equilibrium model adequately simulated carbonate dissolution in the column. Pyrolusite (MnO2) exposed to acidic ground water for 595 days increased slightly in weight despite thermodynamic conditions that favored dissolution. This result might be related to a recent finding by another investigator that the reductive dissolution of pyrolusite is accompanied by the precipitation of a mixed Mn-Fe oxide species. In PHREEQC reactive transport simulations, the incorporation of Mn kinetics improved the fit between observed and simulated behavior at the column and field scales, although the column-fitted rate for Mn-oxide dissolution was about 4 orders of magnitude greater than the field-fitted rate. Remaining differences between observed and simulated contaminant transport trends at the Pinal Creek site were likely related to factors other than the Mn oxide dissolution rate, such as the concentration of Fe oxide surface sites available for adsorption, the effects of competition among dissolved species for available surface sites, or reactions not included in the model.

  20. In-core power sharing and fuel requirement study for a decommissioning Boiling Water Reactor using the linear reactivity model

    International Nuclear Information System (INIS)

    Chen, Chung-Yuan; Tung, Wu-Hsiung; Yaur, Shung-Jung; Kuo, Weng-Sheng

    2014-01-01

    Highlights: • Linear reactivity model (LRM) was modified and applied to Boiling Water Reactor. • The power sharing and fuel requirement study of the last cycle and two cycles before decommissioning was implemented. • The loading pattern design concept for the cycles before decommissioning is carried out. - Abstract: A study of in-core power sharing and fuel requirement for a decommissioning BWR (Boiling Water Reactor) was carried out using the linear reactivity model (LRM). The power sharing of each fuel batch was taken as an independent variable, and the related parameters were set and modified to simulate actual cases. Optimizations of the last cycle and two cycles before decommissioning were both implemented; in the last-one-cycle optimization, a single cycle optimization was carried out with different upper limits of fuel batch power, whereas, in the two-cycle optimization, two cycles were optimized with different cycle lengths, along with two different optimization approaches which are the simultaneous optimization of two cycles (MO) and two successive single-cycle optimizations (SO). The results of the last-one-cycle optimization show that it is better to increase the fresh fuel power and decrease the thrice-burnt fuel power as much as possible. It also shows that relaxing the power limit is good to the fresh fuel requirement which will be reduced under lower power limit. On the other hand, the results of the last-two-cycle (cycle N-1 and N) optimization show that the MO is better than SO, and the power of fresh fuel batch should be decreased in cycle N-1 to save its energy for the next cycle. The results of the single-cycle optimization are found to be the same as that in cycle N of the multi-cycle optimization. Besides that, under the same total energy requirement of two cycles, a long-short distribution of cycle length design can save more fresh fuel

  1. Hybrid approach combining dissipative particle dynamics and finite-difference diffusion model: simulation of reactive polymer coupling and interfacial polymerization.

    Science.gov (United States)

    Berezkin, Anatoly V; Kudryavtsev, Yaroslav V

    2013-10-21

    A novel hybrid approach combining dissipative particle dynamics (DPD) and finite difference (FD) solution of partial differential equations is proposed to simulate complex reaction-diffusion phenomena in heterogeneous systems. DPD is used for the detailed molecular modeling of mass transfer, chemical reactions, and phase separation near the liquid∕liquid interface, while FD approach is applied to describe the large-scale diffusion of reactants outside the reaction zone. A smooth, self-consistent procedure of matching the solute concentration is performed in the buffer region between the DPD and FD domains. The new model is tested on a simple model system admitting an analytical solution for the diffusion controlled regime and then applied to simulate practically important heterogeneous processes of (i) reactive coupling between immiscible end-functionalized polymers and (ii) interfacial polymerization of two monomers dissolved in immiscible solvents. The results obtained due to extending the space and time scales accessible to modeling provide new insights into the kinetics and mechanism of those processes and demonstrate high robustness and accuracy of the novel technique.

  2. Review of pore network modelling of porous media: Experimental characterisations, network constructions and applications to reactive transport

    Science.gov (United States)

    Xiong, Qingrong; Baychev, Todor G.; Jivkov, Andrey P.

    2016-09-01

    Pore network models have been applied widely for simulating a variety of different physical and chemical processes, including phase exchange, non-Newtonian displacement, non-Darcy flow, reactive transport and thermodynamically consistent oil layers. The realism of such modelling, i.e. the credibility of their predictions, depends to a large extent on the quality of the correspondence between the pore space of a given medium and the pore network constructed as its representation. The main experimental techniques for pore space characterisation, including direct imaging, mercury intrusion porosimetry and gas adsorption, are firstly summarised. A review of the main pore network construction techniques is then presented. Particular focus is given on how such constructions are adapted to the data from experimentally characterised pore systems. Current applications of pore network models are considered, with special emphasis on the effects of adsorption, dissolution and precipitation, as well as biomass growth, on transport coefficients. Pore network models are found to be a valuable tool for understanding and predicting meso-scale phenomena, linking single pore processes, where other techniques are more accurate, and the homogenised continuum porous media, used by engineering community.

  3. An adaptive hybrid EnKF-OI scheme for efficient state-parameter estimation of reactive contaminant transport models

    KAUST Repository

    El Gharamti, Mohamad

    2014-09-01

    Reactive contaminant transport models are used by hydrologists to simulate and study the migration and fate of industrial waste in subsurface aquifers. Accurate transport modeling of such waste requires clear understanding of the system\\'s parameters, such as sorption and biodegradation. In this study, we present an efficient sequential data assimilation scheme that computes accurate estimates of aquifer contamination and spatially variable sorption coefficients. This assimilation scheme is based on a hybrid formulation of the ensemble Kalman filter (EnKF) and optimal interpolation (OI) in which solute concentration measurements are assimilated via a recursive dual estimation of sorption coefficients and contaminant state variables. This hybrid EnKF-OI scheme is used to mitigate background covariance limitations due to ensemble under-sampling and neglected model errors. Numerical experiments are conducted with a two-dimensional synthetic aquifer in which cobalt-60, a radioactive contaminant, is leached in a saturated heterogeneous clayey sandstone zone. Assimilation experiments are investigated under different settings and sources of model and observational errors. Simulation results demonstrate that the proposed hybrid EnKF-OI scheme successfully recovers both the contaminant and the sorption rate and reduces their uncertainties. Sensitivity analyses also suggest that the adaptive hybrid scheme remains effective with small ensembles, allowing to reduce the ensemble size by up to 80% with respect to the standard EnKF scheme. © 2014 Elsevier Ltd.

  4. Beyond Reactive Planning: Self Adaptive Software and Self Modeling Software in Predictive Deliberation Management

    National Research Council Canada - National Science Library

    Lenahan, Jack; Nash, Michael P; Charles, Phil

    2008-01-01

    .... We present the following hypothesis: predictive deliberation management using self-adapting and self-modeling software will be required to provide mission planning adjustments after the start of a mission...

  5. Preliminary characterization of materials for a reactive transport model validation experiment

    International Nuclear Information System (INIS)

    Siegel, M.D.; Ward, D.B.; Cheng, W.C.; Bryant, C.; Chocas, C.S.; Reynolds, C.G.

    1993-01-01

    The geochemical properties of a porous sand and several tracers (Ni, Br, and Li) have been characterized for use in a caisson experiment designed to validate sorption models used in models of inactive transport. The surfaces of the sand grains have been examined by a combination of techniques including potentiometric titration, acid leaching, optical microscopy, and scanning electron microscopy with energy-dispersive spectroscopy. The surface studies indicate the presence of small amounts of carbonate, kaolinite and iron-oxyhydroxides. Adsorption of nickel, lithium and bromide by the sand was measured using batch techniques. Bromide was not sorbed by the sand. A linear (K d ) or an isotherm sorption model may adequately describe transport of Li; however, a model describing the changes of pH and the concentrations of other solution species as a function of time and position within the caisson and the concomitant effects on Ni sorption may be required for accurate predictions of nickel transport

  6. Mixing-controlled uncertainty in long-term predictions of acid rock drainage from heterogeneous waste-rock piles

    Science.gov (United States)

    Pedretti, D.; Beckie, R. D.; Mayer, K. U.

    2015-12-01

    The chemistry of drainage from waste-rock piles at mine sites is difficult to predict because of a number of uncertainties including heterogeneous reactive mineral content, distribution of minerals, weathering rates and physical flow properties. In this presentation, we examine the effects of mixing on drainage chemistry over timescales of 100s of years. We use a 1-D streamtube conceptualization of flow in waste rocks and multicomponent reactive transport modeling. We simplify the reactive system to consist of acid-producing sulfide minerals and acid-neutralizing carbonate minerals and secondary sulfate and iron oxide minerals. We create multiple realizations of waste-rock piles with distinct distributions of reactive minerals along each flow path and examine the uncertainty of drainage geochemistry through time. The limited mixing of streamtubes that is characteristic of the vertical unsaturated flow in many waste-rock piles, allows individual flowpaths to sustain acid or neutral conditions to the base of the pile, where the streamtubes mix. Consequently, mixing and the acidity/alkalinity balance of the streamtube waters, and not the overall acid- and base-producing mineral contents, control the instantaneous discharge chemistry. Our results show that the limited mixing implied by preferential flow and the heterogeneous distribution of mineral contents lead to large uncertainty in drainage chemistry over short and medium time scales. However, over longer timescales when one of either the acid-producing or neutralizing primary phases is depleted, the drainage chemistry becomes less controlled by mixing and in turn less uncertain. A correct understanding of the temporal variability of uncertainty is key to make informed long-term decisions in mining settings regarding the management of waste material.

  7. SU-F-T-103: Analysis of Hepatitis B Virus Reactivation After Conformal Radiotherapy in Patients with Hepatocellular Carcinoma Using the Lyman NTCP Model

    Energy Technology Data Exchange (ETDEWEB)

    Li, Z; Li, B [Laboratory of Image Science and Technology, Southeast University (China); Department of Radiation Oncology, Shandong Cancer Hospital, Shandong Academy of Medical Sciences (China); Huang, W; Li, H [Department of Radiation Oncology, Shandong Cancer Hospital, Shandong Academy of Medical Sciences (China)

    2016-06-15

    Purpose: The aim of this research was to investigate the feasibility of Lyman-Kutcher-Burman (LKB) normal tissue complication probability (NTCP) model in analyzing hepatitis B virus (HBV) reactivation in patients receiving conformal radiotherapy for patients with hepatocellular carcinoma (HCC). Methods: Between June 2009 and June 2012, 108 HBV-related HCC patients (90 were specifically selected and 18 patients were excluded) treated with conformal RT at three centers were enrolled in this retrospective study. They were all diagnosed as HCC by pathology or cytology. All 90 patients were followed up to September 2013 with a median follow-up time of 25.2 months. The parameters (TD50 (1), n, and m) of the modified LKB NTCP model were derived using maximum likelihood estimation. Bootstrap and leave-one-out were employed to test the generalizability of the results for use in a general population. Results: The incidences of complications in the study population were as follows: radiation-induced liver diseases (RILD) were 17.6%, HBV reactivation was 24.8%, and HBV reactivation-induced hepatitis was 22.7%, respectively. In multivariate analysis, the NTCP (p<0.001), and V20 were associated with HBV reactivation. TD50 (1), m and n were 42.9Gy (95% CI) (38.2–46.8), 0.14 (0.12–0.15) and 0.30 (0.2–0.33), respectively, for HBV reactivation. Bootstrap and leave-one-out results showed that the HBV parameter fits were extremely robust. Conclusion: A modified LKB NTCP model has been established to predict HBV reactivation for patients with HCC receiving conformal RT. The finding derives parameters set to predict potential endpoints of HBV reactivation.

  8. SU-F-T-103: Analysis of Hepatitis B Virus Reactivation After Conformal Radiotherapy in Patients with Hepatocellular Carcinoma Using the Lyman NTCP Model

    International Nuclear Information System (INIS)

    Li, Z; Li, B; Huang, W; Li, H

    2016-01-01

    Purpose: The aim of this research was to investigate the feasibility of Lyman-Kutcher-Burman (LKB) normal tissue complication probability (NTCP) model in analyzing hepatitis B virus (HBV) reactivation in patients receiving conformal radiotherapy for patients with hepatocellular carcinoma (HCC). Methods: Between June 2009 and June 2012, 108 HBV-related HCC patients (90 were specifically selected and 18 patients were excluded) treated with conformal RT at three centers were enrolled in this retrospective study. They were all diagnosed as HCC by pathology or cytology. All 90 patients were followed up to September 2013 with a median follow-up time of 25.2 months. The parameters (TD50 (1), n, and m) of the modified LKB NTCP model were derived using maximum likelihood estimation. Bootstrap and leave-one-out were employed to test the generalizability of the results for use in a general population. Results: The incidences of complications in the study population were as follows: radiation-induced liver diseases (RILD) were 17.6%, HBV reactivation was 24.8%, and HBV reactivation-induced hepatitis was 22.7%, respectively. In multivariate analysis, the NTCP (p<0.001), and V20 were associated with HBV reactivation. TD50 (1), m and n were 42.9Gy (95% CI) (38.2–46.8), 0.14 (0.12–0.15) and 0.30 (0.2–0.33), respectively, for HBV reactivation. Bootstrap and leave-one-out results showed that the HBV parameter fits were extremely robust. Conclusion: A modified LKB NTCP model has been established to predict HBV reactivation for patients with HCC receiving conformal RT. The finding derives parameters set to predict potential endpoints of HBV reactivation.

  9. Combination of Biological Screening in a Cellular Model of Viral Latency and Virtual Screening Identifies Novel Compounds That Reactivate HIV-1

    Science.gov (United States)

    Gallastegui, Edurne; Marshall, Brett; Vidal, David; Sanchez-Duffhues, Gonzalo; Collado, Juan A.; Alvarez-Fernández, Carmen; Luque, Neus; Terme, Jean-Michel; Gatell, Josep M.; Sánchez-Palomino, Sonsoles; Muñoz, Eduardo; Mestres, Jordi; Verdin, Eric

    2012-01-01

    Although highly active antiretroviral therapy (HAART) has converted HIV into a chronic disease, a reservoir of HIV latently infected resting T cells prevents the eradication of the virus from patients. To achieve eradication, HAART must be combined with drugs that reactivate the dormant viruses. We examined this problem in an established model of HIV postintegration latency by screening a library of small molecules. Initially, we identified eight molecules that reactivated latent HIV. Using them as templates, additional hits were identified by means of similarity-based virtual screening. One of those hits, 8-methoxy-6-methylquinolin-4-ol (MMQO), proved to be useful to reactivate HIV-1 in different cellular models, especially in combination with other known reactivating agents, without causing T-cell activation and with lower toxicity than that of the initial hits. Interestingly, we have established that MMQO produces Jun N-terminal protein kinase (JNK) activation and enhances the T-cell receptor (TCR)/CD3 stimulation of HIV-1 reactivation from latency but inhibits CD3-induced interleukin-2 (IL-2) and tumor necrosis factor alpha (TNF-α) gene transcription. Moreover, MMQO prevents TCR-induced cell cycle progression and proliferation in primary T cells. The present study documents that the combination of biological screening in a cellular model of viral latency with virtual screening is useful for the identification of novel agents able to reactivate HIV-1. Moreover, we set the bases for a hypothetical therapy to reactivate latent HIV by combining MMQO with physiological or pharmacological TCR/CD3 stimulation. PMID:22258251

  10. A stochastic model of latently infected cell reactivation and viral blip generation in treated HIV patients.

    Directory of Open Access Journals (Sweden)

    Jessica M Conway

    2011-04-01

    Full Text Available Motivated by viral persistence in HIV+ patients on long-term anti-retroviral treatment (ART, we present a stochastic model of HIV viral dynamics in the blood stream. We consider the hypothesis that the residual viremia in patients on ART can be explained principally by the activation of cells latently infected by HIV before the initiation of ART and that viral blips (clinically-observed short periods of detectable viral load represent large deviations from the mean. We model the system as a continuous-time, multi-type branching process. Deriving equations for the probability generating function we use a novel numerical approach to extract the probability distributions for latent reservoir sizes and viral loads. We find that latent reservoir extinction-time distributions underscore the importance of considering reservoir dynamics beyond simply the half-life. We calculate blip amplitudes and frequencies by computing complete viral load probability distributions, and study the duration of viral blips via direct numerical simulation. We find that our model qualitatively reproduces short small-amplitude blips detected in clinical studies of treated HIV infection. Stochastic models of this type provide insight into treatment-outcome variability that cannot be found from deterministic models.

  11. Three-dimensional model of stellacyanin and its implications for electron transfer reactivity

    DEFF Research Database (Denmark)

    Wherland, S; Farver, O; Pecht, I

    1988-01-01

    Experimental data were combined with computational methods in constructing a hypothetical three-dimensional model for the blue single copper protein Rhus stellacyanin (St). The known sequence of stellacyanin and its homology with plastocyanin (Pc) were used together with the results of spectrosco......Experimental data were combined with computational methods in constructing a hypothetical three-dimensional model for the blue single copper protein Rhus stellacyanin (St). The known sequence of stellacyanin and its homology with plastocyanin (Pc) were used together with the results....... The structure also indicates that a carbonyl oxygen atom is near the copper, thus the site may have analogy to the Alcaligenes denitrificans azurin (Az) site, although the amino acid sequence is more homologous to that of Pc. The model indicates that aspartate 49, reductively labeled by Cr(III), is near...

  12. Reactive transport modeling of multicomponent cation exchange at the laboratory and field scale

    International Nuclear Information System (INIS)

    Steefel, Carl I.

    2004-01-01

    Multicomponent ion exchange models have been successful in describing the chromatographic separation of cations in both laboratory and field settings. Their chief advantage lies in their ability to capture the competitive effects of other cations that may be present. By incorporating exchanger activity coefficients calculated on the basis of the Gibbs-Duhem equation applied to the exchanger phase, it is possible to correct for the non-ideality of exchange. The use of multiple exchange sites can also substantially improve the ability of the cation exchange models to describe adsorption and retardation. All of these benefits are associated with relatively little additional computational burden. Even where the cost of the multicomponent cation exchange calculations are considered too high, the models are useful in calculating distribution coefficients for the environmental conditions of interest

  13. Numerical Modeling of Reactive Multiphase Flow for FCC and Hot Gas Desulfurization Circulating Fluidized Beds

    Energy Technology Data Exchange (ETDEWEB)

    Miller, Aubrey L. [WSU Research Corporation, Morgantown, WV (USA)

    2005-07-01

    This work was carried out to understand the behavior of the solid and gas phases in a CFB riser. Only the riser is modeled as a straight pipe. A model with linear algebraic approximation to solids viscosity of the form, {musubs} = 5.34{epsisubs}, ({espisubs} is the solids volume fraction) with an appropriate boundary condition at the wall obtained by approximate momentum balance solution at the wall to acount for the solids recirculation is tested against experimental results. The work done was to predict the flow patterns in the CFB risers from available experimental data, including data from a 7.5-cm-ID CFB riser at the Illinois Institute of Technology and data from a 20.0-cm-ID CFB riser at the Particulate Solid Research, Inc., facility. This research aims at modeling the removal of hydrogen sulfide from hot coal gas using zinc oxide as the sorbent in a circulating fluidized bed and in the process indentifying the parameters that affect the performance of the sulfidation reactor. Two different gas-solid reaction models, the unreacted shrinking core (USC) and the grain model were applied to take into account chemical reaction resistances. Also two different approaches were used to affect the hydrodynamics of the process streams. The first model takes into account the effect of micro-scale particle clustering by adjusting the gas-particle drag law and the second one assumes a turbulent core with pseudo-steady state boundary condition at the wall. A comparison is made with experimental results.

  14. Three-dimensional model of stellacyanin and its implications for electron transfer reactivity

    DEFF Research Database (Denmark)

    Wherland, S; Farver, O; Pecht, I

    1988-01-01

    . The structure also indicates that a carbonyl oxygen atom is near the copper, thus the site may have analogy to the Alcaligenes denitrificans azurin (Az) site, although the amino acid sequence is more homologous to that of Pc. The model indicates that aspartate 49, reductively labeled by Cr(III), is near...... of spectroscopic studies of the protein that yielded the current assignment of two histidines, one cysteine and a disulfide sulfur as copper ligands in stellacyanin. By computer graphics and energy minimization the folding of the protein was predicted. The model structure is somewhat less regular than Pc as judged...

  15. A reactive transport modelling approach to assess the leaching potential of hydraulic fracturing fluids associated with coal seam gas extraction

    Science.gov (United States)

    Mallants, Dirk; Simunek, Jirka; Gerke, Kirill

    2015-04-01

    Coal Seam Gas production generates large volumes of "produced" water that may contain compounds originating from the use of hydraulic fracturing fluids. Such produced water also contains elevated concentrations of naturally occurring inorganic and organic compounds, and usually has a high salinity. Leaching of produced water from storage ponds may occur as a result of flooding or containment failure. Some produced water is used for irrigation of specific crops tolerant to elevated salt levels. These chemicals may potentially contaminate soil, shallow groundwater, and groundwater, as well as receiving surface waters. This paper presents an application of scenario modelling using the reactive transport model for variably-saturated media HP1 (coupled HYDRUS-1D and PHREEQC). We evaluate the fate of hydraulic fracturing chemicals and naturally occurring chemicals in soil as a result of unintentional release from storage ponds or when produced water from Coal Seam Gas operations is used in irrigation practices. We present a review of exposure pathways and relevant hydro-bio-geo-chemical processes, a collation of physico-chemical properties of organic/inorganic contaminants as input to a set of generic simulations of transport and attenuation in variably saturated soil profiles. We demonstrate the ability to model the coupled processes of flow and transport in soil of contaminants associated with hydraulic fracturing fluids and naturally occurring contaminants.

  16. Reactive transport modeling of thermal column experiments to investigate the impacts of aquifer thermal energy storage on groundwater quality.

    Science.gov (United States)

    Bonte, Matthijs; Stuyfzand, Pieter J; Breukelen, Boris M van

    2014-10-21

    Aquifer thermal energy storage (ATES) systems are increasingly being used to acclimatize buildings and are often constructed in aquifers used for drinking water supply. This raises the question of potential groundwater quality impact. Here, we use laboratory column experiments to develop and calibrate a reactive transport model (PHREEQC) simulating the thermally induced (5-60 °C) water quality changes in anoxic sandy sediments. Temperature-dependent surface complexation, cation-exchange, and kinetic dissolution of K-feldspar were included in the model. Optimization results combined with an extensive literature survey showed surface complexation of (oxy)anions (As, B, and PO4) is consistently exothermic, whereas surface complexation of cations (Ca and Mg) and cationic heavy metals (Cd, Pb, and Zn) is endothermic. The calibrated model was applied to simulate arsenic mobility in an ATES system using a simple yet powerful mirrored axi-symmetrical grid. Results showed that ATES mobilizes arsenic toward the fringe of the warm water bubble and the center of the cold water bubble. This transient redistribution of arsenic causes its aqueous concentrations in the cold and warm groundwater bubbles to become similar through multiple heating cycles, with a final concentration depending on the average injection temperature of the warm and cold ATES wells.

  17. Reduction of Mn-oxides by ferrous iron in a flow system: column experiment and reactive transport modeling

    DEFF Research Database (Denmark)

    Postma, Diederik Jan; Appelo, C. A. J.

    2000-01-01

    of Mn21, Al31, Fe31, and Fe21 in the column outlet solution. However, the initial breakthrough of a peak of Ca21 and the observed pH buffering indicated that exchange processes were of importance as well. The amount of potential exchangers, such as birnessite and ferrihydrite, did vary in the course......(OH)3, Mn21 and H1. The protons are transported downstream and cause the disproportionation of MnOOH at a separate reaction front. Between the two Mn reaction fronts, the dissolution and precipitation of Fe(OH)3 and Al(OH)3 act as proton buffers. Reactive transport modeling, using the code PHREEQC 2...... profiles are more gradual than indicated by the equilibrium model. Reaction kinetics for the dissolution of MnO2 and MnOOH and dissolution of Al(OH)3 were incorporated in the model, which explained the shape of the breakthrough curves satisfactorily. The results of this study emphasize the importance...

  18. Biogenic silica dissolution in diatom aggregates: insights from reactive transport modelling

    KAUST Repository

    Moriceau, B

    2014-12-15

    © Inter-Research 2014. Diatom aggregates contribute significantly to the vertical sinking flux of particulate matter in the ocean. These fragile structures form a specific microhabitat for the aggregated cells, but their internal chemical and physical characteristics remain largely unknown. Studies on the impact of aggregation on the Si cycle led to apparent inconsistency. Despite a lower biogenic silica (bSiO2) dissolution rate and diffusion of the silicic acid (dSi) being similar in aggregates and in sea-water, dSi surprisingly accumulates in aggregates. A reaction-diffusion model helps to clarify this incoherence by reconstructing dSi accumulation measured during batch experiments with aggregated and non-aggregated Skeletonema marinoi and Chaetoceros decipiens. The model calculates the effective bSiO2 dissolution rate as opposed to the experimental apparent bSiO2 dissolution rate, which is the results of the effective dissolution of bSiO2 and transport of dSi out of the aggregate. In the model, dSi transport out of the aggregate is modulated by alternatively considering retention (decrease of the dSi diffusion constant) and adsorption (reversible chemical bonds between dSi and the aggregate matrix) processes. Modelled bSiO2 dissolution is modulated by the impact of dSi concentration inside aggregates and diatom viability, as enhanced persistence of metabolically active diatoms has been observed in aggregates. Adsorption better explains dSi accumulation within and outside aggregates, raising the possible importance of dSi travelling within aggregates to the deep sea (potentially representing 20% of the total silica flux). The model indicates that bSiO2 dissolution is effectively decreased in aggregates mainly due to higher diatom viability but also to other parameters discussed herein.

  19. Acrolein stimulates the synthesis of IL-6 and C-reactive protein (CRP) in thrombosis model mice and cultured cells.

    Science.gov (United States)

    Saiki, Ryotaro; Hayashi, Daisuke; Ikuo, Yukiko; Nishimura, Kazuhiro; Ishii, Itsuko; Kobayashi, Kaoru; Chiba, Kan; Toida, Toshihiko; Kashiwagi, Keiko; Igarashi, Kazuei

    2013-12-01

    Measurements of protein-conjugated acrolein (PC-Acro), IL-6, and C-reactive protein (CRP) in plasma were useful for identifying silent brain infarction with high sensitivity and specificity. The aim of this study was to determine whether acrolein causes increased production of IL-6 and CRP in thrombosis model mice and cultured cells. In mice with photochemically induced thrombosis, acrolein produced at the locus of infarction increased the level of IL-6 and then CRP in plasma. This was confirmed in cell culture systems - acrolein stimulated the production of IL-6 in mouse neuroblastoma Neuro-2a cells, mouse macrophage-like J774.1 cells, and human umbilical vein endothelial cells (HUVEC), and IL-6 in turn stimulated the production of CRP in human hepatocarcinoma cells. The level of IL-6 mRNA was increased by acrolein through an increase in phosphorylation of the transcription factors, c-Jun, and NF-κB p65. Furthermore, CRP stimulated IL-6 production in mouse macrophage-like J774.1 cells and HUVEC. IL-6 functioned as a protective factor against acrolein toxicity in Neuro-2a cells and HUVEC. These results show that acrolein stimulates the synthesis of IL-6 and CRP, which function as protecting factors against acrolein toxicity, and that the combined measurement of PC-Acro, IL-6, and CRP is effective for identification of silent brain infarction. The combined measurements of protein-conjugated acrolein (PC-Acro), IL-6, and C-reactive protein (CRP) in plasma were useful for identifying silent brain infarction. The aim of this study was to determine whether acrolein causes increased production of IL-6 and CRP, and indeed acrolein increased IL-6 synthesis and IL-6 in turn increased CRP synthesis. Furthermore, IL-6 decreased acrolein toxicity in several cell lines. © 2013 International Society for Neurochemistry.

  20. Fractionation, concentration and flow: A model coupling stable isotope ratios to fluid travel time and chemical reactivity

    Science.gov (United States)

    Druhan, J. L.; Maher, K.

    2014-12-01

    From the point of infiltration to the point of discharge, the chemical signature imparted to fluid flowing through catchments represents the weathering flux from the landscape. The magnitude of this flux is linked to both the time water spends in the system and the time required for reactions to influence fluid chemistry. The ratio of these characteristic times is often represented as a Damköhler number (Da), which links the parameters governing reactivity and flow. Stable isotope ratios are now commonly applied to identify and even quantify the processes and rates of primary mineral weathering, secondary mineral formation and biogeochemical cycling within catchments. Here, we derive a series of fractionation-discharge relationships for a variety of governing chemical rate laws utilizing Da coefficients. These equations can be used to isolate and quantify the effects of (1) fluid travel time distributions and (2) chemical weathering efficiency on observed stable isotope ratios. The analytical solutions are verified against multi-component reactive transport simulations of stable isotope fractionation in homogeneous and spatially correlated heterogeneous flow fields using the CrunchTope code and evaluated against field observations. We demonstrate that for an irreversible reaction, the relationship between stable isotope enrichment and reactant concentration obeys a Rayleigh-type model across a wide range of reaction rates. However, this relationship is violated when a heterogeneous travel time distribution is considered. This observation highlights an important discrepancy in the commonly assumed relationship between fractionation and concentration for irreversible reactions. We further extend our derivation to consider isotope fractionation associated with a reversible reaction (i.e. a kinetically controlled approach to equilibrium) in a steady-state flow field. Due to the dependence of the observed isotope ratio on the flow rate, kinetic enrichment and

  1. Purinergic 2Y1 receptor stimulation decreases cerebral edema and reactive gliosis in a traumatic brain injury model.

    Science.gov (United States)

    Talley Watts, Lora; Sprague, Shane; Zheng, Wei; Garling, R Justin; Jimenez, David; Digicaylioglu, Murat; Lechleiter, James

    2013-01-01

    Traumatic brain injury (TBI) is the leading cause of death and disability in children and young adults. Neuroprotective agents that may promote repair or counteract damage after injury do not currently exist. We recently reported that stimulation of the purinergic receptor subtype P2Y(1)R using 2-methylthioladenosine 5' diphosphate (2MeSADP) significantly reduced cytotoxic edema induced by photothrombosis. Here, we tested whether P2Y(1)R stimulation was neuroprotective after TBI. A controlled closed head injury model was established for mice using a pneumatic impact device. Brains were harvested at 1, 3, or 7 days post-injury and assayed for morphological changes by immunocytochemistry, Western blot analysis, and wet/dry weight. Cerebral edema and expression of both aquaporin type 4 and glial fibrillary acidic protein were increased at all time points examined. Immunocytochemical measurements in both cortical and hippocampal slices also revealed significant neuronal swelling and reactive gliosis. Treatment of mice with 2MeSADP (100 μM) or MRS2365 (100 μM) 30 min after trauma significantly reduced all post-injury symptoms of TBI including edema, neuronal swelling, reactive gliosis, and AQ4 expression. The neuroprotective effect was lost in IP(3)R2-/- mice treated with 2MeSADP. Immunocytochemical labeling of brain slices confirmed that P2Y(1)R expression was defined to cortical and hippocampal astrocytes, but not neurons. Taken together, the data show that stimulation of astrocytic P2Y(1)Rs significantly reduces brain injury after acute trauma and is mediated by the IP(3)-signaling pathway. We suggest that enhancing astrocyte mitochondrial metabolism offers a promising neuroprotective strategy for a broad range of brain injuries.

  2. Establishment of a vascular endothelial cell-reactive type II NKT cell clone from a rat model of autoimmune vasculitis.

    Science.gov (United States)

    Iinuma, Chihiro; Waki, Masashi; Kawakami, Ai; Yamaguchi, Madoka; Tomaru, Utano; Sasaki, Naomi; Masuda, Sakiko; Matsui, Yuki; Iwasaki, Sari; Baba, Tomohisa; Kasahara, Masanori; Yoshiki, Takashi; Paletta, Daniel; Herrmann, Thomas; Ishizu, Akihiro

    2015-02-01

    We previously generated a rat model that spontaneously developed small vessel vasculitis (SVV). In this study, a T cell clone reactive with rat vascular endothelial cells (REC) was established and named VASC-1. Intravenous injection of VASC-1 induced SVV in normal recipients. VASC-1 was a TCRαβ/CD3-positive CD4/CD8 double-negative T cell clone with expression of NKG2D. The cytokine mRNA profile under unstimulated condition was positive for IL-4 and IFN-γ but negative for IL-2 and IL-10. After interaction with REC, the mRNA expression of IL-2, IL-5 and IL-6 was induced in VASC-1, which was inhibited by blocking of CD1d on the REC surface. Although the protein levels of these cytokines seemed to be lower than the detection limit in the culture medium, IFN-γ was detectable. The production of IFN-γ from the VASC-1 stimulated with LPS-pre-treated REC was inhibited by the CD1d blockade on the REC. These findings indicated VASC-1 as an NKT cell clone. The NKT cell pool includes two major subsets, namely types I and II. Type I NKT cells are characterized by expression of semi-invariant TCRs and the potential to bind to marine sponge-derived α-galactosylceramide (α-GalCer) loaded on CD1d; whereas, type II NKT cells do not manifest these characteristics. VASC-1 exhibited a usage of TCR other than the type I invariant TCR α chain and did not bind to α-GalCer-loaded CD1d; therefore, it was determined as a type II NKT cell clone. The collective evidence suggested that REC-reactive type II NKT cells could be involved in the pathogenesis of SVV in rats. © The Japanese Society for Immunology. 2014. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

  3. Reactivity parameters for safety analysis

    International Nuclear Information System (INIS)

    Diamond, D.J.

    1985-01-01

    The reactor core model in the most commonly used computer programs for safety analysis is a point kinetics model. The core average fission rate is calculated knowing the reactivity, neutron generation time and delayed-neutron parameters. The reactivity is a time dependent function taking account of the effect of changes in water density and temperature, fuel temperature, control rod position and soluble boron concentration. In this presentation some of the alternative ways of representing this reactivity function are reviewed

  4. An in vitro system for modeling brain reactive responses and changes in neuroprosthetic device impedance.

    Science.gov (United States)

    Frampton, John P; Hynd, Mathew R; Vargun, Aytekin; Roysam, Badri; Shain, William

    2009-01-01

    Currently available methods for analyzing the structural properties of neural tissue are limited by the frequency at which data can be collected and by the need to sacrifice the specimen to correlate histology with other data. Electrical impedance spectroscopy (EIS) can be used to complement conventional histological and imaging-based methods by measuring real-time electrical data that can be ascribed to changes in tissue composition and structure. This report describes an impedance-based method for the analysis and modeling of the electrical properties of three-dimensional neural tissue constructs in vitro. This model system was used to assess the effects of cell density, type and organization on neuroprosthetic device electrode performance.

  5. Modeling reactive transport in deformable porous media using the theory of interacting continua.

    Energy Technology Data Exchange (ETDEWEB)

    Turner, Daniel Zack

    2012-01-01

    This report gives an overview of the work done as part of an Early Career LDRD aimed at modeling flow induced damage of materials involving chemical reactions, deformation of the porous matrix, and complex flow phenomena. The numerical formulation is motivated by a mixture theory or theory of interacting continua type approach to coupling the behavior of the fluid and the porous matrix. Results for the proposed method are presented for several engineering problems of interest including carbon dioxide sequestration, hydraulic fracturing, and energetic materials applications. This work is intended to create a general framework for flow induced damage that can be further developed in each of the particular areas addressed below. The results show both convincing proof of the methodologies potential and the need for further validation of the models developed.

  6. A reactive transport model for mercury fate in soil--application to different anthropogenic pollution sources.

    Science.gov (United States)

    Leterme, Bertrand; Blanc, Philippe; Jacques, Diederik

    2014-11-01

    Soil systems are a common receptor of anthropogenic mercury (Hg) contamination. Soils play an important role in the containment or dispersion of pollution to surface water, groundwater or the atmosphere. A one-dimensional model for simulating Hg fate and transport for variably saturated and transient flow conditions is presented. The model is developed using the HP1 code, which couples HYDRUS-1D for the water flow and solute transport to PHREEQC for geochemical reactions. The main processes included are Hg aqueous speciation and complexation, sorption to soil organic matter, dissolution of cinnabar and liquid Hg, and Hg reduction and volatilization. Processes such as atmospheric wet and dry deposition, vegetation litter fall and uptake are neglected because they are less relevant in the case of high Hg concentrations resulting from anthropogenic activities. A test case is presented, assuming a hypothetical sandy soil profile and a simulation time frame of 50 years of daily atmospheric inputs. Mercury fate and transport are simulated for three different sources of Hg (cinnabar, residual liquid mercury or aqueous mercuric chloride), as well as for combinations of these sources. Results are presented and discussed with focus on Hg volatilization to the atmosphere, Hg leaching at the bottom of the soil profile and the remaining Hg in or below the initially contaminated soil layer. In the test case, Hg volatilization was negligible because the reduction of Hg(2+) to Hg(0) was inhibited by the low concentration of dissolved Hg. Hg leaching was mainly caused by complexation of Hg(2+) with thiol groups of dissolved organic matter, because in the geochemical model used, this reaction only had a higher equilibrium constant than the sorption reactions. Immobilization of Hg in the initially polluted horizon was enhanced by Hg(2+) sorption onto humic and fulvic acids (which are more abundant than thiols). Potential benefits of the model for risk management and remediation of

  7. A Black Hole Attack Model for Reactive Ad-Hoc Protocols

    Science.gov (United States)

    2012-03-01

    metric value may be easily detected by more secure versions of the protocol. In 17 [DhS08], the authors used the fact that sequence numbers generally...analytical model is presented to calculate network throughput under denial of service attacks; specifically these attacks are Jellyfish and Black Hole...things of interest to point out using Table 1. First, it is easy to see the recursive relationship between n-cubes. Any element at row n and column

  8. Gas1 up-regulation is inducible and contributes to cell apoptosis in reactive astrocytes in the substantia nigra of LPS and MPTP models.

    Science.gov (United States)

    Sun, Xiao-Long; Chen, Bei-Yu; Zhao, Hai-Kang; Cheng, Ying-Ying; Zheng, Min-Hua; Duan, Li; Jiang, Wen; Chen, Liang-Wei

    2016-07-08

    Reactive astrogliosis is a remarkable pathogenetic hallmark of the brains of Parkinson's disease (PD) patients, but its progressive fate and regulation mechanisms are poorly understood. In this study, growth arrest specific 1 (Gas1), a tumor growth suppressor oncogene, was identified as a novel modulator of the cell apoptosis of reactive astrocytes in primary culture and the injured substantia nigra. Animal models and cell cultures were utilized in the present study. Lipopolysaccharide (LPS)- and 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine (MPTP)-treated animal models were used to detect Gas1 expression in the brain via immunohistochemistry and western blot. Cell cultures were performed to analyze Gas1 functions in the viability and apoptosis of reactive astrocytes and SH-SY5Y cells by double labeling, CCK-8, LDH, TUNEL, flow cytometry, and siRNA knockdown methods. Gas1 expressions were significantly elevated in the majority of the reactive astrocytes of the brains with LPS or MPTP insults. In the injured substantia nigras, GFAP-positive astrocytes exhibited higher levels of cleaved caspase-3. In cell culture, the up-regulated Gas1 expression induced apoptosis of reactive astrocytes that were insulted by LPS in combination with interferon-γ and tumor necrosis factor-a. This effect was confirmed through siRNA knockdown of Gas1 gene expression. Finally and interestingly, the potential underlying signaling pathways were evidently related to an increase in the Bax/Bcl-2 ratio, the abundant generation of reactive oxygen species and the activation of cleaved caspase-3. This study demonstrated that the up-regulation of inducible Gas1 contributed to the apoptosis of reactive astrocytes in the injured nigra. Gas1 signaling may function as a novel regulator of astrogliosis and is thus a potential intervention target for inflammatory events in PD conditions.

  9. Structure-reactivity modeling using mixture-based representation of chemical reactions.

    Science.gov (United States)

    Polishchuk, Pavel; Madzhidov, Timur; Gimadiev, Timur; Bodrov, Andrey; Nugmanov, Ramil; Varnek, Alexandre

    2017-09-01

    We describe a novel approach of reaction representation as a combination of two mixtures: a mixture of reactants and a mixture of products. In turn, each mixture can be encoded using an earlier reported approach involving simplex descriptors (SiRMS). The feature vector representing these two mixtures results from either concatenated product and reactant descriptors or the difference between descriptors of products and reactants. This reaction representation doesn't need an explicit labeling of a reaction center. The rigorous "product-out" cross-validation (CV) strategy has been suggested. Unlike the naïve "reaction-out" CV approach based on a random selection of items, the proposed one provides with more realistic estimation of prediction accuracy for reactions resulting in novel products. The new methodology has been applied to model rate constants of E2 reactions. It has been demonstrated that the use of the fragment control domain applicability approach significantly increases prediction accuracy of the models. The models obtained with new "mixture" approach performed better than those required either explicit (Condensed Graph of Reaction) or implicit (reaction fingerprints) reaction center labeling.

  10. In situ measurements and modeling of reactive trace gases in a small biomass burning plume

    Directory of Open Access Journals (Sweden)

    M. Müller

    2016-03-01

    Full Text Available An instrumented NASA P-3B aircraft was used for airborne sampling of trace gases in a plume that had emanated from a small forest understory fire in Georgia, USA. The plume was sampled at its origin to derive emission factors and followed  ∼ 13.6 km downwind to observe chemical changes during the first hour of atmospheric aging. The P-3B payload included a proton-transfer-reaction time-of-flight mass spectrometer (PTR-ToF-MS, which measured non-methane organic gases (NMOGs at unprecedented spatiotemporal resolution (10 m spatial/0.1 s temporal. Quantitative emission data are reported for CO2, CO, NO, NO2, HONO, NH3, and 16 NMOGs (formaldehyde, methanol, acetonitrile, propene, acetaldehyde, formic acid, acetone plus its isomer propanal, acetic acid plus its isomer glycolaldehyde, furan, isoprene plus isomeric pentadienes and cyclopentene, methyl vinyl ketone plus its isomers crotonaldehyde and methacrolein, methylglyoxal, hydroxy acetone plus its isomers methyl acetate and propionic acid, benzene, 2,3-butanedione, and 2-furfural with molar emission ratios relative to CO larger than 1 ppbV ppmV−1. Formaldehyde, acetaldehyde, 2-furfural, and methanol dominated NMOG emissions. No NMOGs with more than 10 carbon atoms were observed at mixing ratios larger than 50 pptV ppmV−1 CO. Downwind plume chemistry was investigated using the observations and a 0-D photochemical box model simulation. The model was run on a nearly explicit chemical mechanism (MCM v3.3 and initialized with measured emission data. Ozone formation during the first hour of atmospheric aging was well captured by the model, with carbonyls (formaldehyde, acetaldehyde, 2,3-butanedione, methylglyoxal, 2-furfural in addition to CO and CH4 being the main drivers of peroxy radical chemistry. The model also accurately reproduced the sequestration of NOx into peroxyacetyl nitrate (PAN and the OH-initiated degradation of furan and 2-furfural at an average OH concentration of 7.45 ± 1

  11. Self-enhancement and cardiovascular reactivity: limitations of the hemodynamic profile-compensation deficit (HP-CD) model of blood pressure regulation.

    Science.gov (United States)

    Why, Yong Peng; Chen, Maximillian Ruyang

    2013-02-01

    We examined the consistency of results obtained when examining the relationship between self-enhancement and cardiovascular reactivity via analysing raw cardiovascular data and compared this with the hemodynamic profile-compensation deficit (HP-CD) model of blood pressure regulation (James et al., 2012) method. A sample of 112 male participants underwent a computer-based task three times in three weeks. Our results indicate that significant results for self-enhancement and hemodynamic cardiovascular reactivity found using raw cardiovascular data were non-significant when HP-CD model was used. Furthermore, the HP-CD model also obfuscates significant baseline changes with reactivity. We also found that the correlations between blood pressure reactivity and hemodynamic processes obtained in the laboratory setting was reduced rather than enhanced with the use of the HP-CD model. Our results suggest that the HP-CD model should be used cautiously and could contribute to inconsistent results when examining the role of psychological factors in biological outcomes. Copyright © 2012 Elsevier B.V. All rights reserved.

  12. Reactive Systems

    DEFF Research Database (Denmark)

    Aceto, Luca; Ingolfsdottir, Anna; Larsen, Kim Guldstrand

    A reactive system comprises networks of computing components, achieving their goals through interaction among themselves and their environment. Thus even relatively small systems may exhibit unexpectedly complex behaviours. As moreover reactive systems are often used in safety critical systems...... they are best used. Milner's CCS and its operational semantics are introduced, together with the notions of behavioural equivalences based on bisimulation techniques and with recursive extensions of Hennessy-Milner logic. In the second part of the book, the presented theories are extended to take timing issues...

  13. REDUCING UNCERTAINTIES IN MODEL PREDICTIONS VIA HISTORY MATCHING OF CO2 MIGRATION AND REACTIVE TRANSPORT MODELING OF CO2 FATE AT THE SLEIPNER PROJECT

    Energy Technology Data Exchange (ETDEWEB)

    Zhu, Chen

    2015-03-31

    An important question for the Carbon Capture, Storage, and Utility program is “can we adequately predict the CO2 plume migration?” For tracking CO2 plume development, the Sleipner project in the Norwegian North Sea provides more time-lapse seismic monitoring data than any other sites, but significant uncertainties still exist for some of the reservoir parameters. In Part I, we assessed model uncertainties by applying two multi-phase compositional simulators to the Sleipner Benchmark model for the uppermost layer (Layer 9) of the Utsira Sand and calibrated our model against the time-lapsed seismic monitoring data for the site from 1999 to 2010. Approximate match with the observed plume was achieved by introducing lateral permeability anisotropy, adding CH4 into the CO2 stream, and adjusting the reservoir temperatures. Model-predicted gas saturation, CO2 accumulation thickness, and CO2 solubility in brine—none were used as calibration metrics—were all comparable with the interpretations of the seismic data in the literature. In Part II & III, we evaluated the uncertainties of predicted long-term CO2 fate up to 10,000 years, due to uncertain reaction kinetics. Under four scenarios of the kinetic rate laws, the temporal and spatial evolution of CO2 partitioning into the four trapping mechanisms (hydrodynamic/structural, solubility, residual/capillary, and mineral) was simulated with ToughReact, taking into account the CO2-brine-rock reactions and the multi-phase reactive flow and mass transport. Modeling results show that different rate laws for mineral dissolution and precipitation reactions resulted in different predicted amounts of trapped CO2 by carbonate minerals, with scenarios of the conventional linear rate law for feldspar dissolution having twice as much mineral trapping (21% of the injected CO2) as scenarios with a Burch-type or Alekseyev et al.–type rate law for feldspar dissolution (11%). So far, most reactive transport modeling (RTM) studies for

  14. Chemical, spectroscopic, and ab initio modelling approach to interfacial reactivity applied to anion retention by siderite

    International Nuclear Information System (INIS)

    Badaut, V.

    2010-07-01

    Among the many radionuclides contained in high-level nuclear waste, 79 Se was identified as a potential threat to the safety of long term underground storage. However, siderite (FeCO 3 ) is known to form upon corrosion of the waste container, and the impact of this mineral on the fate of selenium was not accounted for. In this work, the interactions between selenium oxyanions - selenate and selenite - and siderite were investigated. To this end, both experimental characterizations (solution chemistry, X-ray Absorption Spectroscopy - XAS) and theoretical studies (ab initio modelling using Density Functional Theory - DFT ) were performed. Selenite and selenate (≤ 10 3 M) retention experiments by siderite suspensions (75 g/L ) at neutral pH in reducing glovebox (5 % H 2 ) showed that selenite is quantitatively immobilized by siderite after 48 h of reaction time, when selenate is only partly immobilized after 10 days. In the selenite case, XAS showed that immobilized selenium is initially present as Se(IV) probably sorbed on siderite surface. After 10 days of reaction, selenite ions are quantitatively reduced and form poorly crystalline elementary selenium. Selenite retention and reduction kinetics are therefore distinct. On the other hand, the fraction of immobilized selenate retained in the solid fraction does not appear to be significantly reduced over the probed timescale (10 days). For a better understanding of the reduction mechanism of selenite ions by siderite, the properties of bulk and perfect surfaces of siderite were modelled using DFT. We suggest that the properties of the valence electrons can be correctly described only if the symmetry of the fundamental state electronic density is lower than the experimental crystallographic symmetry. We then show that the retention of simple molecules as O 2 or H 2 O on siderite and magnesite (10 -14 ) perfect surfaces (perfect cleavage plane, whose surface energy is the lowest according to DFT) can be modelled with

  15. Modelling of the reactive transport of organic pollutants in ground water; Modellierung des reaktiven Transports organischer Schadstoffe im Grundwasser

    Energy Technology Data Exchange (ETDEWEB)

    Schaefer, W. [Heidelberg Univ. (Germany). Inst. fuer Umweltphysik

    1999-07-01

    The book describes reactive transport of organic pollutants in ground water and its quantitative monitoring by means of numerical reaction transport models. A brief introduction dealing with the importance of and hazards to ground water and opportunities for making use of ground water models is followed by a more detailed chapter on organic pollutants in ground water. Here the focus is on organochlorine compounds and mineral oil products. Described are propagation mechanisms for these substances in the ground and, especially, their degradability in ground water. A separate chapter is dedicated to possibilities for cleaning up polluted ground water aquifers. The most important decontamination techniques are presented, with special emphasis on in-situ processes with hydraulic components. Moreover, this chapter discusses the self-cleaning capability of aquifers and the benefits of the application of models to ground water cleanup. In the fourth chapter the individual components of reaction transport models are indicated. Here it is, inter alia, differences in the formulation of reaction models as to their complexity, and coupling between suspended matter transport and reaction processes that are dealt with. This chapter ends with a comprehensive survey of literature regarding the application of suspended matter transport models to real ground water accidents. Chapter 5 consists of a description of the capability and principle of function of the reaction transport model TBC (transport biochemism/chemism). This model is used in the two described applications to the reactive transport of organic pollutants in ground water. (orig.) [German] Inhalt des vorliegenden Buches ist die Darstellung des reaktiven Transports organischer Schadstoffe im Grundwasser und dessen quantitative Erfassung mithilfe numerischer Reaktions-Transportmodelle. Auf eine kurze Einleitung zur Bedeutung und Gefaehrdung von Grundwasser und zu den Einsatzmoeglichkeiten von Grundwassermodellen folgt ein

  16. Reactivity to addictive drugs in the methylazoxymethanol (MAM) model of schizophrenia in male and female rats.

    Science.gov (United States)

    Ruda-Kucerova, Jana; Babinska, Zuzana; Amchova, Petra; Stark, Tibor; Drago, Filippo; Sulcova, Alexandra; Micale, Vincenzo

    2017-03-01

    Patients with schizophrenia often suffer comorbid substance abuse regardless of gender. However, the vast majority of studies are only conducted in male subjects. Therefore, the aim of these experiments is to assess addictive behaviors of both sexes in a neurodevelopmental model of schizophrenia induced by prenatal methylazoxymethanol (MAM) acetate exposure. MAM (22 mg/kg) was administered intraperitoneally on gestational day 17. Two studies were performed in the offspring: (1) an alcohol-drinking procedure to assess daily intake of 20% alcohol and relapse-like behavior after a period of forced abstinence; (2) Methamphetamine (METH) intravenous self administration (IVSA) followed by forced abstinence and reinstatement phases. MAM exposure during the prenatal period did not change alcohol drinking regardless of sex. However, MAM females showed higher alcohol consumption in comparison to MAM males. The METH IVSA study revealed only a modest increase of drug consumption in MAM males, while there was no difference between the female groups. Reinstatement data showed no effect of the MAM model in either sex, but suggested increased responding in female rats. This study suggests that female sex and schizophrenia-like phenotype may work synergistically to enhance alcohol consumption. However, future research is needed to establish paradigms in which these findings would be readily assessed to test anti-addiction treatments.

  17. Accelerating Neuronal Aging in In Vitro Model Brain Disorders: a Focus on Reactive Oxygen Species

    Directory of Open Access Journals (Sweden)

    Priscila Britto Campos

    2014-10-01

    Full Text Available In this review, we discuss insights gained through the use of stem cell preparations regarding the modeling of neurological diseases, the need for aging neurons derived from pluripotent stem cells to further advance the study of late-onset adult neurological diseases, and the extent to which mechanisms linked to the mismanagement of ROS. The context of these issues can be revealed using the three disease states of Parkinson’s (PD, Alzheimer’s (AD, and schizophrenia, as considerable insights have been gained into these conditions through the use of stem cells in terms of disease etiologies and the role of oxidative stress. The latter subject is a primary area of interest of our group. After discussing the molecular models of accelerated aging, we highlight the role of ROS for the three diseases explored here. Importantly, we do not seek to provide an extensive account of all genetic mutations for each of the three disorders discussed in this review, but we aim instead to provide a conceptual framework that could maximize the gains from merging the approaches of stem cell microsystems and the study of oxidative stress in disease in order to optimize therapeutics and determine new molecular targets against oxidative stress that spare stem cell proliferation and development.

  18. Müller glial cell reactivation in Xenopus models of retinal degeneration.

    Science.gov (United States)

    Langhe, Rahul; Chesneau, Albert; Colozza, Gabriele; Hidalgo, Magdalena; Ail, Divya; Locker, Morgane; Perron, Muriel

    2017-08-01

    A striking aspect of tissue regeneration is its uneven distribution among different animal classes, both in terms of modalities and efficiency. The retina does not escape the rule, exhibiting extraordinary self-repair properties in anamniote species but extremely limited ones in mammals. Among cellular sources prone to contribute to retinal regeneration are Müller glial cells, which in teleosts have been known for a decade to re-acquire a stem/progenitor state and regenerate retinal neurons following injury. As their regenerative potential was hitherto unexplored in amphibians, we tackled this issue using two Xenopus retinal injury paradigms we implemented: a mechanical needle poke injury and a transgenic model allowing for conditional photoreceptor cell ablation. These models revealed that Müller cells are indeed able to proliferate and replace lost cells following damage/degeneration in the retina. Interestingly, the extent of cell cycle re-entry appears dependent on the age of the animal, with a refractory period in early tadpole stages. Our findings pave the way for future studies aimed at identifying the molecular cues that either sustain or constrain the recruitment of Müller glia, an issue of utmost importance to set up therapeutic strategies for eye regenerative medicine. © 2017 Wiley Periodicals, Inc.

  19. Double shock experiments and reactive flow modeling on LX-17 to understand the reacted equation of state

    International Nuclear Information System (INIS)

    Vandersall, Kevin S; Garcia, Frank; Fried, Laurence E; Tarver, Craig M

    2014-01-01

    Experimental data from measurements of the reacted state of an energetic material are desired to incorporate reacted states in modeling by computer codes. In a case such as LX-17 (92.5% TATB and 7.5% Kel-F by weight), where the time dependent kinetics of reaction is still not fully understood and the reacted state may evolve over time, this information becomes even more vital. Experiments were performed to measure the reacted state of LX-17 using a double shock method involving the use of two flyer materials (with known properties) mounted on the projectile that send an initial shock through the material close to or above the Chapman-Jouguet (CJ) state followed by a second shock at a higher magnitude into the detonated material. By measuring the parameters of the first and second shock waves, information on the reacted state can be obtained. The LX-17 detonation reaction zone profiles plus the arrival times and amplitudes of reflected shocks in LX-17 detonation reaction products were measured using Photonic Doppler Velocimetry (PDV) probes and an aluminum foil coated LiF window. A discussion of this work will include the experimental parameters, velocimetry profiles, data interpretation, reactive CHEETAH and Ignition and Growth modeling, as well as detail on possible future experiments.

  20. Building Conceptual Models of Field-Scale Uranium Reactive Transport in a Dynamic Vadose Zone-Aquifer-River System

    International Nuclear Information System (INIS)

    Yabusaki, Steven B.; Fang, Yilin; Waichler, Scott R.

    2008-01-01

    Subsurface simulation is being used to build, test, and couple conceptual process models to better understand controls on a 0.4 km by 1.0 km uranium plume that has persisted above the drinking water standard in the groundwater of the Hanford 300 Area over the last 15 years. At this site, uranium-contaminated sediments in the vadose zone and aquifer are subject to significant variations in water levels and velocities driven by the diurnal, weekly, seasonal, and episodic Columbia River stage dynamics. Groundwater flow reversals typically occur twice a day with significant exchange of river water and groundwater in the near-river aquifer. Mixing of the dilute solution chemistry of the river with the groundwater complicates the uranium sorption behavior as the mobility of U(VI) has been shown experimentally to be a function of pH, carbonate, calcium, and uranium. Furthermore, uranium mass transfer between solid and aqueous phases has been observed to be rate-limited in the context of the high groundwater velocities resulting from the river stage fluctuations and the highly transmissive sediments (hydraulic conductivities ∼1500 m/d). One- and two-dimensional vertical cross-sectional simulations of variably-saturated flow and reactive transport, based on laboratory-derived models of distributed rate mass transfer and equilibrium multicomponent surface complexation, are used to assess uranium transport at the dynamic vadose zone aquifer interface as well as changes to uranium mobility due to incursions of river water into the aquifer

  1. Numerical modelling of methane oxidation efficiency and coupled water-gas-heat reactive transfer in a sloping landfill cover.

    Science.gov (United States)

    Feng, S; Ng, C W W; Leung, A K; Liu, H W

    2017-10-01

    Microbial aerobic methane oxidation in unsaturated landfill cover involves coupled water, gas and heat reactive transfer. The coupled process is complex and its influence on methane oxidation efficiency is not clear, especially in steep covers where spatial variations of water, gas and heat are significant. In this study, two-dimensional finite element numerical simulations were carried out to evaluate the performance of unsaturated sloping cover. The numerical model was calibrated using a set of flume model test data, and was then subsequently used for parametric study. A new method that considers transient changes of methane concentration during the estimation of the methane oxidation efficiency was proposed and compared against existing methods. It was found that a steeper cover had a lower oxidation efficiency due to enhanced downslope water flow, during which desaturation of soil promoted gas transport and hence landfill gas emission. This effect was magnified as the cover angle and landfill gas generation rate at the bottom of the cover increased. Assuming the steady-state methane concentration in a cover would result in a non-conservative overestimation of oxidation efficiency, especially when a steep cover was subjected to rainfall infiltration. By considering the transient methane concentration, the newly-modified method can give a more accurate oxidation efficiency. Copyright © 2017. Published by Elsevier Ltd.

  2. The analysis of reactively loaded microstrip antennas by finite difference time domain modelling

    Science.gov (United States)

    Hilton, G. S.; Beach, M. A.; Railton, C. J.

    1990-01-01

    In recent years, much interest has been shown in the use of printed circuit antennas in mobile satellite and communications terminals at microwave frequencies. Although such antennas have many advantages in weight and profile size over more conventional reflector/horn configurations, they do, however, suffer from an inherently narrow bandwidth. A way of optimizing the bandwidth of such antennas by an electronic tuning technique using a loaded probe mounted within the antenna structure is examined, and the resulting far-field radiation patterns are shown. Simulation results from a 2D finite difference time domain (FDTD) model for a rectangular microstrip antenna loaded with shorting pins are given and compared to results obtained with an actual antenna. It is hoped that this work will result in a design package for the analysis of microstrip patch antenna elements.

  3. Modeling reactive ammonia uptake by secondary organic aerosol in CMAQ: application to the continental US

    Science.gov (United States)

    Zhu, Shupeng; Horne, Jeremy R.; Montoya-Aguilera, Julia; Hinks, Mallory L.; Nizkorodov, Sergey A.; Dabdub, Donald

    2018-03-01

    Ammonium salts such as ammonium nitrate and ammonium sulfate constitute an important fraction of the total fine particulate matter (PM2.5) mass. While the conversion of inorganic gases into particulate-phase sulfate, nitrate, and ammonium is now well understood, there is considerable uncertainty over interactions between gas-phase ammonia and secondary organic aerosols (SOAs). Observations have confirmed that ammonia can react with carbonyl compounds in SOA, forming nitrogen-containing organic compounds (NOCs). This chemistry consumes gas-phase NH3 and may therefore affect the amount of ammonium nitrate and ammonium sulfate in particulate matter (PM) as well as particle acidity. In order to investigate the importance of such reactions, a first-order loss rate for ammonia onto SOA was implemented into the Community Multiscale Air Quality (CMAQ) model based on the ammonia uptake coefficients reported in the literature. Simulations over the continental US were performed for the winter and summer of 2011 with a range of uptake coefficients (10-3-10-5). Simulation results indicate that a significant reduction in gas-phase ammonia may be possible due to its uptake onto SOA; domain-averaged ammonia concentrations decrease by 31.3 % in the winter and 67.0 % in the summer with the highest uptake coefficient (10-3). As a result, the concentration of particulate matter is also significantly affected, with a distinct spatial pattern over different seasons. PM concentrations decreased during the winter, largely due to the reduction in ammonium nitrate concentrations. On the other hand, PM concentrations increased during the summer due to increased biogenic SOA (BIOSOA) production resulting from enhanced acid-catalyzed uptake of isoprene-derived epoxides. Since ammonia emissions are expected to increase in the future, it is important to include NH3 + SOA chemistry in air quality models.

  4. Modeling reactive ammonia uptake by secondary organic aerosol in CMAQ: application to the continental US

    Directory of Open Access Journals (Sweden)

    S. Zhu

    2018-03-01

    Full Text Available Ammonium salts such as ammonium nitrate and ammonium sulfate constitute an important fraction of the total fine particulate matter (PM2.5 mass. While the conversion of inorganic gases into particulate-phase sulfate, nitrate, and ammonium is now well understood, there is considerable uncertainty over interactions between gas-phase ammonia and secondary organic aerosols (SOAs. Observations have confirmed that ammonia can react with carbonyl compounds in SOA, forming nitrogen-containing organic compounds (NOCs. This chemistry consumes gas-phase NH3 and may therefore affect the amount of ammonium nitrate and ammonium sulfate in particulate matter (PM as well as particle acidity. In order to investigate the importance of such reactions, a first-order loss rate for ammonia onto SOA was implemented into the Community Multiscale Air Quality (CMAQ model based on the ammonia uptake coefficients reported in the literature. Simulations over the continental US were performed for the winter and summer of 2011 with a range of uptake coefficients (10−3–10−5. Simulation results indicate that a significant reduction in gas-phase ammonia may be possible due to its uptake onto SOA; domain-averaged ammonia concentrations decrease by 31.3 % in the winter and 67.0 % in the summer with the highest uptake coefficient (10−3. As a result, the concentration of particulate matter is also significantly affected, with a distinct spatial pattern over different seasons. PM concentrations decreased during the winter, largely due to the reduction in ammonium nitrate concentrations. On the other hand, PM concentrations increased during the summer due to increased biogenic SOA (BIOSOA production resulting from enhanced acid-catalyzed uptake of isoprene-derived epoxides. Since ammonia emissions are expected to increase in the future, it is important to include NH3 + SOA chemistry in air quality models.

  5. Novel structurally related compounds reactivate latent HIV-1 in a bcl-2-transduced primary CD4+ T cell model without inducing global T cell activation.

    Science.gov (United States)

    Xing, Sifei; Bhat, Shridhar; Shroff, Neeta S; Zhang, Hao; Lopez, Joseph A; Margolick, Joseph B; Liu, Jun O; Siliciano, Robert F

    2012-02-01

    The latent reservoir of HIV-1 in resting memory CD4+ T cells is a major barrier to curing HIV-1 infection. Eradication strategies involve reactivation of this latent reservoir; however, agents that reactivate latent HIV-1 through non-specific T cell activation are toxic. Using latently infected Bcl-2-transduced primary CD4+ T cells, we screened the MicroSource Spectrum library for compounds that reactivate latent HIV-1 without global T cell activation. Based on the structures of the initial hits, we assembled ∼50 derivatives from commercial sources and mostly by synthesis. The dose-response relationships of these derivatives were established in a primary cell model. Activities were confirmed with another model of latency (J-Lat). Cellular toxicity and cytokine secretion were tested using freshly isolated human CD4+ T cells. We identified two classes of quinolines that reactivate latent HIV-1. Class I compounds are the Mannich adducts of 5-chloroquinolin-8-ol. Class II compounds are quinolin-8-yl carbamates. Most EC(50) values were in the 0.5-10 μM range. HIV-1 reactivation ranged from 25% to 70% for anti-CD3+ anti-CD28 co-stimulation. All quinolin-8-ol derivatives that reactivate latent HIV-1 follow Lipinski's Rule of Five, and most follow the stricter rule of three for leads. After 48 h of treatment, none of the analogues induced detectable cytokine secretion in primary resting CD4+ T cells. We discovered a group of quinolin-8-ol derivatives that can induce latent HIV-1 in a primary cell model without causing global T cell activation. This work expands the number of latency-reversing agents and provides new possible scaffolds for further drug development research.

  6. Reactive transport modeling of an aquifer storage and recovery (ASR) pilot to assess long-term water quality improvements and potential solutions

    NARCIS (Netherlands)

    Antoniou, E.A.; Stuijfzand, P.J.; van Breukelen, B.M.

    2013-01-01

    This reactive transport modeling study presents a follow up to the mass balance-based identification and quantification of the main hydrogeochemical processes that occurred during an aquifer storage and recovery (ASR) trial in an anoxic sandy aquifer (Herten, the Netherlands). Kinetic rate

  7. Modelling and experimental evaluation of reaction kinetics in reactive extraction for chiral separation of amines, amino acids and amino-alcohols

    NARCIS (Netherlands)

    Steensma, M.; Kuipers, N.J.M.; de Haan, A.B.; Kwant, Gerard

    2007-01-01

    This paper reports on determination of the intrinsic reaction kinetics in reactive extraction of chiral compounds. It is important to know the mass transfer rates and reaction kinetics separately for a reliable scale-up. A kinetic model is developed to interpret the experimental data from the

  8. C-reactive protein and natural IgM antibodies are activators of complement in a rat model of intestinal ischemia and reperfusion

    NARCIS (Netherlands)

    Padilla, Niubel Diaz; van Vliet, Arlene K.; Schoots, Ivo G.; Seron, Mercedes Valls; Maas, M. Adrie; Peltenburg, Esther E. Posno; de Vries, Annebeth; Niessen, Hans W. M.; Hack, C. Erik; van Gulik, Thomas M.

    2007-01-01

    Background. The role of C-reactive protein (CRP), natural immunoglobulin M (IgM), and natural IgM against phosphorylcholine (anti-Pc IgM) was investigated in relation with complement activation in a rat model of intestinal ischemia and reperfusion (II/R). The effect of Cl-esterase inhibitor (C1-Inh)

  9. Anti-inflammatory effects of reactive oxygen species - a multi-valued logical model validated by formal concept analysis.

    Science.gov (United States)

    Wollbold, Johannes; Jaster, Robert; Müller, Sarah; Rateitschak, Katja; Wolkenhauer, Olaf

    2014-09-24

    Recent findings suggest that in pancreatic acinar cells stimulated with bile acid, a pro-apoptotic effect of reactive oxygen species (ROS) dominates their effect on necrosis and spreading of inflammation. The first effect presumably occurs via cytochrome C release from the inner mitochondrial membrane. A pro-necrotic effect - similar to the one of Ca2+ - can be strong opening of mitochondrial pores leading to breakdown of the membrane potential, ATP depletion, sustained Ca2+ increase and premature activation of digestive enzymes. To explain published data and to understand ROS effects during the onset of acute pancreatitis, a model using multi-valued logic is constructed. Formal concept analysis (FCA) is used to validate the model against data as well as to analyze and visualize rules that capture the dynamics. Simulations for two different levels of bile stimulation and for inhibition or addition of antioxidants reproduce the qualitative behaviour shown in the experiments. Based on reported differences of ROS production and of ROS induced pore opening, the model predicts a more uniform apoptosis/necrosis ratio for higher and lower bile stimulation in liver cells than in pancreatic acinar cells. FCA confirms that essential dynamical features of the data are captured by the model. For instance, high necrosis always occurs together with at least a medium level of apoptosis. At the same time, FCA helps to reveal subtle differences between data and simulations. The FCA visualization underlines the protective role of ROS against necrosis. The analysis of the model demonstrates how ROS and decreased antioxidant levels contribute to apoptosis. Studying the induction of necrosis via a sustained Ca2+ increase, we implemented the commonly accepted hypothesis of ATP depletion after strong bile stimulation. Using an alternative model, we demonstrate that this process is not necessary to generate the dynamics of the measured variables. Opening of plasma membrane channels could

  10. Computer modeling study of ethanol and aldheyde reactivities in Rio de Janeiro urban air

    Science.gov (United States)

    Martins, Eduardo M.; Arbilla, Graciela

    An empirical kinetic modeling approach was used in order to simulate ozone, formaldehyde and acetaldehyde concentrations for an urban downtown area with high vehicular traffic. A base case was designed using experimental data for December 1999 in Presidente Vargas Avenue, Rio de Janeiro, Brazil. The simulated ozone peak was obtained at 3:15 PM (23.00 ppb) in good agreement with experimental results. Calculated acetaldehyde and formaldehyde concentrations peaked at 21-24 and 14-17 ppb, respectively, between 11:00 AM and 13:00 PM, depending on the effective solar flux. Tagged species were used to discriminate between primary and secondary compounds and to follow the reaction paths of individual species. Computational results show that the primary contribution to acetaldehyde and formaldehyde concentrations is higher in the early morning and reaches a maximum, which approximately coincides with the peak automobile traffic. The secondary contribution increases during the morning and reaches a maximum in the early afternoon. As a consequence, total acetaldehyde and formaldehyde levels peak after the primary pollutants' maximum, obtained in the early morning, and before the secondary pollutants' maximum as previously noted in experimental determinations. The simulations also confirm the experimental evidence that the high acetaldehyde/formaldehyde ratios are due to the use of alcohol-based fuels.

  11. Fluid flow and reactive mass transport modeling of reducing mechanisms in the formation of unconformity-related uranium deposits

    International Nuclear Information System (INIS)

    Yang, J.

    2014-01-01

    Unconformity-related uranium deposits in sedimentary basins represent the most important and profitable deposits among other types of uranium deposits, however their origin is still not fully understood. To better understand their formation, and in particular to address possible reducing mechanisms in the precipitation of uraninite, we develop a highly conceptualized 2-D model that fully couples fluid flow and heat transfer with reactive mass transport. We consider a series of numerical scenarios and examine the effect of graphite zone and Fe-rich silicates as the carbon-based and the inorganic-based reducing agents on the ore genesis. Our numerical results reveal that both the reducing mechanisms can lead to the precipitation of uraninite below the unconformity interface away from the faulted zone. Physiochemical parameters such as oxygen fugacity and temperature play a significant role in localization of the uraninite. Localization of these deposits is in relation to the decrease of oxygen fugacity, generally resulting from the interaction of oxidized uranium-bearing fluids with the reductants. Uraninites precipitate simultaneously with hematite in the areas experiencing reduction of oxygen fugacity and having a temperature of 180-200°C and a pH of 2.5- 4.5. Wide-spread alteration halos in the basement and around the uranium deposit include hematite, Mg-chlorite, and muscovite associated with minor amounts of pyrite and K-feldspar alteration. These results have important geological and exploration implications. (author)

  12. Simvastatin restored vascular reactivity, endothelial function and reduced string vessel pathology in a mouse model of cerebrovascular disease

    Science.gov (United States)

    Tong, Xin-Kang; Hamel, Edith

    2015-01-01

    Cerebrovascular dysfunction seen in Alzheimer's disease (AD) and vascular dementia (VaD) is multifaceted and not limited to the amyloid-β (Aβ) pathology. It encompasses structural alterations in the vessel wall, degenerating capillaries (string vessels), vascular fibrosis and calcification, features recapitulated in transgenic mice that overexpress transforming growth factor-β1 (TGF mice). We recently found that simvastatin rescued Aβ-mediated cerebrovascular and cognitive deficits in a transgenic mouse model of AD. However, whether simvastatin can counteract Aβ-independent deficits remains unknown. Here, we evaluated the effects of simvastatin in aged TGF mice on cerebrovascular reactivity and structure, and on cognitive performance. Simvastatin restored baseline levels of nitric oxide (NO), NO-, and KATP channel-mediated dilations and endothelin-1-induced contractions. Simvastatin significantly reduced vasculopathy with arteriogenic remodeling and string vessel pathology in TGF mice. In contrast, simvastatin did not lessen gliosis, and the cerebrovascular levels of pro-fibrotic proteins and calcification markers remained elevated after treatment. The TGF mice displayed subtle cognitive decline that was not affected by simvastatin. Our results show potent benefits of simvastatin on endothelial- and smooth muscle cell-mediated vasomotor responses, endothelial NO synthesis and in preserving capillary integrity. We conclude that simvastatin could be indicated in the treatment of cerebrovascular dysfunction associated with VaD and AD. PMID:25564230

  13. Deletion of mTOR in Reactive Astrocytes Suppresses Chronic Seizures in a Mouse Model of Temporal Lobe Epilepsy.

    Science.gov (United States)

    Wang, Xueqin; Sha, Longze; Sun, Nannan; Shen, Yan; Xu, Qi

    2017-01-01

    Germline and somatic mutations in key genes of the mammalian target of rapamycin (mTOR) pathway have been identified in seizure-associated disorders. mTOR mutations lead to aberrant activation of mTOR signaling, and, although affected neurons are critical for epileptogenesis, the role of mTOR activation in glial cells remains poorly understood. We previously reported a consistent activation of the mTOR pathway in astrocytes in the epileptic foci of temporal lobe epilepsy. In this study, it was demonstrated that mTOR deletion from reactive astrocytes prevents increases in seizure frequency over the disease course. By using a tamoxifen-inducible mTOR conditional knockout system and kainic acid, a model was developed that allowed astrocyte-specific mTOR gene deletion in mice with chronic epilepsy. Animals in which mTOR was deleted from 44 % of the astrocyte population exhibited a lower seizure frequency compared with controls. Down-regulation of mTOR significantly ameliorated astrogliosis in the sclerotic hippocampus but did not rescue mossy fiber sprouting. In cultured astrocytes, the mTOR pathway modulated the stability of the astroglial glutamate transporter 1 (Glt1) and influenced the ability of astrocytes to remove extracellular glutamate. Taken together, these data indicate that astrocytes with activated mTOR signaling may provide conditions that are favorable for spontaneous recurrent seizures.

  14. Reactive alteration of Mt. Simon sandstone during CO2-rich brine injection: A coupled experimental and modeling study

    Science.gov (United States)

    Dávila Ordoñez, M. G.; Zahasky, C.; Crandall, D.; Druhan, J. L.

    2017-12-01

    Thus far, one million metric tons of CO2 have been injected into the lower Mt. Simon formation as part of the Decatur CO2 Capture and Storage Project. Micro-seismic events were observed within the CO2 plume both during and after pressurization associated with the primary injection. The Mt. Simon reservoir rock consists of 76.5 wt.% quartz, 2.1 wt.% calcite, 17.3 wt.% K-feldspar, 1.1 wt.% chlorite, 0.7 wt.% illite and lesser extents of siderite, kaolinite, dolomite and marcasite, and is thus anticipated to become geochemically altered by exposure to acidified CO2-rich brine. However, the extent to which the geochemical reactivity contributes to structural weakening is unknown. To explore relationships between the principle geochemical reactions, evolution of fluid transport properties and physical alteration, we performed a series of flow-through experiments using Mt. Simon core (5 cm diameter, ranging from 4.3 - 8.6 cm length) and fluids representative of acidified reservoir brine. Experiments were operated under P = 1450 bar, Pconfining = 1900 - 3000 bar and T = 53 ºC conditions, and flow rates varied from 0.08 to 5.00 mL h-1 over a period of 166 h. A 2D reactive transport code (Crunch-Tope) was used to simulate these experiments, constrained by measured time series aqueous concentrations of Ca, Mg, S, Si, K and Fe and pH during the CO2-rich brine interaction. The model domain was divided into 30 nodes in x at a spacing of 0.12 cm, and 40 nodes in y at a spacing of 0.22 cm, and initial permeability measured for the core was specified and allowed to evolve over the course of the simulation using measured flow rate as a constraint. All relevant kinetic and thermodynamic reaction parameters were obtained from the literature. Solute time series from both experiments and simulations indicated that the acidified brine introduced continuously into the column promoted dissolution of K-feldspar, chloride, illite, pyrite and calcite, and the precipitation of Ca-, Fe- and

  15. Digital reactivity meter

    International Nuclear Information System (INIS)

    Copie, M.; Valantic, B.

    1978-01-01

    Digital reactivity meters (DRM) are mostly used as measuring instruments, e.g. for calibration of control rods, and there are only a few cases of their incorporation into the control systems of the reactors. To move in this direction there is more development work needed. First of all, fast algorithms are needed for inverse kinetics equations to relieve the computer for more important tasks of reactor model solving in real time. The next problem, currently under investigation, is the incorporation of the reactor thermal-hydraulic model into the DRM so that it can be used in the power range. Such an extension of DHM allows presentation not only of the instantaneous reactivity of the system, but also the inserted reactivity can be estimated from the temperature reactivity feed-backs. One of the applications of this concept is the anomalous digital reactivity monitor (ADRN) as part of the reactor protection system. As a solution of the first problem, a fast algorithm for solving the inverse kinetics equations has been implemented in the off-line program RODCAL on CDC 1700 computer and tested for its accuracy by performing different control rod calibrations on the reactor TRIGA

  16. Genomic Analysis of Reactive Astrogliosis

    Science.gov (United States)

    Zamanian, JL; Xu, L; Foo, LC; Nouri, N; Zhou, L; Giffard, RG; Barres, BA

    2012-01-01

    Reactive astrogliosis is characterized by a profound change in astrocyte phenotype in response to all CNS injuries and diseases. To better understand the reactive astrocyte state, we used Affymetrix GeneChip arrays to profile gene expression in populations of reactive astrocytes isolated at various time points after induction using two mouse injury models, ischemic stroke and neuroinflammation. We find reactive gliosis consists of a rapid, but quickly attenuated induction of gene expression after insult and identify two induced genes, Lcn2 and Serpina3n, as strong markers of reactive astrocytes. Strikingly, reactive astrocyte phenotype strongly depended on the type of inducing injury. Although there is a core set of genes that is up-regulated in reactive astrocytes from both injury models, at least 50% of the altered gene expression is specific to a given injury type. Reactive astrocytes in ischemia exhibited a molecular phenotype that suggests that they may be beneficial or protective, whereas reactive astrocytes induced by LPS exhibited a phenotype that suggests that they may be detrimental. These findings demonstrate that, despite well established commonalities, astrocyte reactive gliosis is a highly heterogeneous state in which astrocyte activities are altered to respond to the specific injury. This raises the question of how many subtypes of reactive astrocytes exist. Our findings provide transcriptome databases for two subtypes of reactive astrocytes that will be highly useful in generating new and testable hypotheses of their function, as well as for providing new markers to detect different types of reactive astrocytes in human neurological diseases. PMID:22553043

  17. A Universal Reactive Machine

    DEFF Research Database (Denmark)

    Andersen, Henrik Reif; Mørk, Simon; Sørensen, Morten U.

    1997-01-01

    Turing showed the existence of a model universal for the set of Turing machines in the sense that given an encoding of any Turing machine asinput the universal Turing machine simulates it. We introduce the concept of universality for reactive systems and construct a CCS processuniversal...

  18. A SCOPING STUDY: Development of Probabilistic Risk Assessment Models for Reactivity Insertion Accidents During Shutdown In U.S. Commercial Light Water Reactors

    Energy Technology Data Exchange (ETDEWEB)

    S. Khericha

    2011-06-01

    This report documents the scoping study of developing generic simplified fuel damage risk models for quantitative analysis from inadvertent reactivity insertion events during shutdown (SD) in light water pressurized and boiling water reactors. In the past, nuclear fuel reactivity accidents have been analyzed both mainly deterministically and probabilistically for at-power and SD operations of nuclear power plants (NPPs). Since then, many NPPs had power up-rates and longer refueling intervals, which resulted in fuel configurations that may potentially respond differently (in an undesirable way) to reactivity accidents. Also, as shown in a recent event, several inadvertent operator actions caused potential nuclear fuel reactivity insertion accident during SD operations. The set inadvertent operator actions are likely to be plant- and operation-state specific and could lead to accident sequences. This study is an outcome of the concern which arose after the inadvertent withdrawal of control rods at Dresden Unit 3 in 2008 due to operator actions in the plant inadvertently three control rods were withdrawn from the reactor without knowledge of the main control room operator. The purpose of this Standardized Plant Analysis Risk (SPAR) Model development project is to develop simplified SPAR Models that can be used by staff analysts to perform risk analyses of operating events and/or conditions occurring during SD operation. These types of accident scenarios are dominated by the operator actions, (e.g., misalignment of valves, failure to follow procedures and errors of commissions). Human error probabilities specific to this model were assessed using the methodology developed for SPAR model human error evaluations. The event trees, fault trees, basic event data and data sources for the model are provided in the report. The end state is defined as the reactor becomes critical. The scoping study includes a brief literature search/review of historical events, developments of

  19. Reactive Search and Intelligent Optimization

    CERN Document Server

    Battiti, Roberto; Mascia, Franco

    2008-01-01

    Reactive Search integrates sub-symbolic machine learning techniques into search heuristics for solving complex optimization problems. By automatically adjusting the working parameters, a reactive search self-tunes and adapts, effectively learning by doing until a solution is found. Intelligent Optimization, a superset of Reactive Search, concerns online and off-line schemes based on the use of memory, adaptation, incremental development of models, experimental algorithms applied to optimization, intelligent tuning and design of heuristics. Reactive Search and Intelligent Optimization is an exc

  20. A Caenorhabditis elegans Model Elucidates a Conserved Role for TRPA1-Nrf Signaling in Reactive α-Dicarbonyl Detoxification.

    Science.gov (United States)

    Chaudhuri, Jyotiska; Bose, Neelanjan; Gong, Jianke; Hall, David; Rifkind, Alexander; Bhaumik, Dipa; Peiris, T Harshani; Chamoli, Manish; Le, Catherine H; Liu, Jianfeng; Lithgow, Gordon J; Ramanathan, Arvind; Xu, X Z Shawn; Kapahi, Pankaj

    2016-11-21

    Reactive α-dicarbonyls (α-DCs), like methylglyoxal (MGO), accumulate with age and have been implicated in aging and various age-associated pathologies, such as diabetic complications and neurodegenerative disorders like Alzheimer's and Parkinson's diseases. Evolutionarily conserved glyoxalases are responsible for α-DC detoxification; however, their core biochemical regulation has remained unclear. We have established a Caenorhabditis elegans model, based on an impaired glyoxalase (glod-4/GLO1), to broadly study α-DC-related stress. We show that, in comparison to wild-type (N2, Bristol), glod-4 animals rapidly exhibit several pathogenic phenotypes, including hyperesthesia, neuronal damage, reduced motility, and early mortality. We further demonstrate TRPA-1/TRPA1 as a sensor for α-DCs, conserved between worms and mammals. Moreover, TRPA-1 activates SKN-1/Nrf via calcium-modulated kinase signaling, ultimately regulating the glutathione-dependent (GLO1) and co-factor-independent (DJ1) glyoxalases to detoxify α-DCs. Interestingly, this pathway is in stark contrast to the TRPA-1 activation and the ensuing calcium flux implicated in cold sensation in C. elegans, whereby DAF-16/FOXO gets activated via complementary kinase signaling. Finally, a phenotypic drug screen using C. elegans identified podocarpic acid as a novel activator of TRPA1 that rescues α-DC-induced pathologies in C. elegans and mammalian cells. Our work thus identifies TRPA1 as a bona fide drug target for the amelioration of α-DC stress, which represents a viable option to address aging-related pathologies in diabetes and neurodegenerative diseases. Copyright © 2016 Elsevier Ltd. All rights reserved.

  1. Different Reactive Oxygen Species Lead to Distinct Changes of Cellular Metal Ions in the Eukaryotic Model Organism Saccharomyces cerevisiae

    Directory of Open Access Journals (Sweden)

    Peter J. Rogers

    2011-11-01

    Full Text Available Elemental uptake and export of the cell are tightly regulated thereby maintaining the ionomic homeostasis. This equilibrium can be disrupted upon exposure to exogenous reactive oxygen species (ROS, leading to reduction or elevation of the intracellular metal ions. In this study, the ionomic composition in the eukaryotic model organism Saccharomyces cerevisiae was profiled using the inductively-coupled plasma optical emission spectrometer (ICP-OES following the treatment with individual ROS, including hydrogen peroxide, cumen hydroperoxide, linoleic acid hydroperoxide (LAH, the superoxide-generating agent menadione, the thiol-oxidising agent diamide [diazine-dicarboxylic acid-bis(dimethylamide], dimedone and peroxynitrite. The findings demonstrated that different ROS resulted in distinct changes in cellular metal ions. Aluminium (Al3+ level rose up to 50-fold after the diamide treatment. Cellular potassium (K+ in LAH-treated cells was 26-fold less compared to the non-treated controls. The diamide-induced Al3+ accumulation was further validated by the enhanced Al3+ uptake along the time course and diamide doses. Pre-incubation of yeast with individual elements including iron, copper, manganese and magnesium failed to block diamide-induced Al3+ uptake, suggesting Al3+-specific transporters could be involved in Al3+ uptake. Furthermore, LAH-induced potassium depletion was validated by a rescue experiment in which addition of potassium increased yeast growth in LAH-containing media by 26% compared to LAH alone. Taken together, the data, for the first time, demonstrated the linkage between ionomic profiles and individual oxidative conditions.

  2. An Integral Model to Provide Reactive and Proactive Services in an Academic CSIRT Based on Business Intelligence

    Directory of Open Access Journals (Sweden)

    Walter Fuertes

    2017-11-01

    Full Text Available Cyber-attacks have increased in severity and complexity. That requires, that the CERT/CSIRT research and develops new security tools. Therefore, our study focuses on the design of an integral model based on Business Intelligence (BI, which provides reactive and proactive services in a CSIRT, in order to alert and reduce any suspicious or malicious activity on information systems and data networks. To achieve this purpose, a solution has been assembled, that generates information stores, being compiled from a continuous network transmission of several internal and external sources of an organization. However, it contemplates a data warehouse, which is focused like a correlator of logs, being formed by the information of feeds with diverse formats. Furthermore, it analyzed attack detection and port scanning, obtained from sensors such as Snort and Passive Vulnerability Scanner, which are stored in a database, where the logs have been generated by the systems. With such inputs, we designed and implemented BI systems using the phases of the Ralph Kimball methodology, ETL and OLAP processes. In addition, a software application has been implemented using the SCRUM methodology, which allowed to link the obtained logs to the BI system for visualization in dynamic dashboards, with the purpose of generating early alerts and constructing complex queries using the user interface through objects structures. The results demonstrate, that this solution has generated early warnings based on the level of criticality and level of sensitivity of malware and vulnerabilities as well as monitoring efficiency, increasing the level of security of member institutions.

  3. Reactive Power Control of Single-Stage Three-Phase Photovoltaic System during Grid Faults Using Recurrent Fuzzy Cerebellar Model Articulation Neural Network

    Directory of Open Access Journals (Sweden)

    Faa-Jeng Lin

    2014-01-01

    Full Text Available This study presents a new active and reactive power control scheme for a single-stage three-phase grid-connected photovoltaic (PV system during grid faults. The presented PV system utilizes a single-stage three-phase current-controlled voltage-source inverter to achieve the maximum power point tracking (MPPT control of the PV panel with the function of low voltage ride through (LVRT. Moreover, a formula based on positive sequence voltage for evaluating the percentage of voltage sag is derived to determine the ratio of the injected reactive current to satisfy the LVRT regulations. To reduce the risk of overcurrent during LVRT operation, a current limit is predefined for the injection of reactive current. Furthermore, the control of active and reactive power is designed using a two-dimensional recurrent fuzzy cerebellar model articulation neural network (2D-RFCMANN. In addition, the online learning laws of 2D-RFCMANN are derived according to gradient descent method with varied learning-rate coefficients for network parameters to assure the convergence of the tracking error. Finally, some experimental tests are realized to validate the effectiveness of the proposed control scheme.

  4. Proteomic Profiling of a Primary CD4+ T Cell Model of HIV-1 Latency Identifies Proteins Whose Differential Expression Correlates with Reactivation of Latent HIV-1.

    Science.gov (United States)

    Saha, Jamaluddin Md; Liu, Hongbing; Hu, Pei-Wen; Nikolai, Bryan C; Wu, Hulin; Miao, Hongyu; Rice, Andrew P

    2018-01-01

    The latent HIV-1 reservoir of memory CD4 + T cells that persists during combination antiviral therapy prevents a cure of infection. Insight into mechanisms of latency and viral reactivation are essential for the rational design of strategies to reduce the latent reservoir. In this study, we quantified the levels of >2,600 proteins in the CCL19 primary CD4 + T cell model of HIV-1 latency. We profiled proteins under conditions that promote latent infection and after cells were treated with phorbol 12-myristate 13-acetate (PMA) + ionomycin, which is known to efficiently induce reactivation of latent HIV-1. In an analysis of cells from two healthy blood donors, we identified 61 proteins that were upregulated ≥2-fold, and 36 proteins that were downregulated ≥2-fold under conditions in which latent viruses were reactivated. These differentially expressed proteins are, therefore, candidates for cellular factors that regulate latency or viral reactivation. Two unexpected findings were obtained from the proteomic data: (1) the interactions among the majority of upregulated proteins are largely undetermined in published protein-protein interaction networks and (2) downregulated proteins are strongly associated with Gene Ontology terms related to mitochondrial protein synthesis. This proteomic data set provides a useful resource for future mechanistic studies of HIV-1 latency.

  5. Using the reactive scope model to understand why stress physiology predicts survival during starvation in Galápagos marine iguanas.

    Science.gov (United States)

    Romero, L Michael

    2012-05-01

    Even though the term "stress" is widely used, a precise definition is notoriously difficult. Notwithstanding this difficulty, stress continues to be an important concept in biology because it attempts to describe how animals cope with environmental change under emergency conditions. Without a precise definition, however, it becomes nearly impossible to make testable a priori predictions about how physiological and hormonal systems will respond to emergency conditions and what the ultimate impact on the animal will be. The reactive scope model is a recent attempt to formulate testable predictions. This model provides a physiological basis to explain why corticosterone negative feedback, but not baseline corticosterone concentrations, corticosterone responses to acute stress, or the interrenal capacity to secrete corticosterone, is correlated with survival during famine conditions in Galápagos marine iguanas. Reactive scope thus provides a foundation for interpreting and predicting physiological stress responses. Copyright © 2011 Elsevier Inc. All rights reserved.

  6. Assessment of the contamination of drinking water supply wells by pesticides from surface water resources using a finite element reactive transport model and global sensitivity analysis techniques

    DEFF Research Database (Denmark)

    Malaguerra, Flavio; Albrechtsen, Hans-Jørgen; Binning, Philip John

    2013-01-01

    A reactive transport model is employed to evaluate the potential for contamination of drinking water wells by surface water pollution. The model considers various geologic settings, includes sorption and degradation processes and is tested by comparison with data from a tracer experiment where...... sensitivity analysis using the Morris method is employed to identify the dominant model parameters. Results show that the characteristics of clay aquitards (degree of fracturing and thickness), pollutant properties and well depths are crucial factors when evaluating the risk of drinking water well...

  7. Complementary modelling of radionuclide retention in the near-surface system at Forsmark. Development of a reactive transport model using Forsmark 1.2 data

    Energy Technology Data Exchange (ETDEWEB)

    Sena, Clara; Grandia, Fidel; Arcos, David; Molinero, Jorge; Duro, Lara (Amphos XXI Consulting S.L., Barcelona (Spain))

    2008-10-15

    The Swedish Nuclear Fuel and Waste Management Company (SKB) is conducting a comprehensive geoscientific characterization of two alternative sites to allocate a deep geological repository of high level nuclear waste. The Site Characterization Program also includes the near-surface systems, which are expected to constitute the last geological barrier between the repository system and the earth's surface. The evaluation of the retention capacity of the near surface systems is, therefore, very relevant for the site characterization program. From the geological point of view, near-surface systems in the Forsmark area consist of Quaternary deposits that overlay a granitic bedrock. Glacial till is the most abundant outcropping Quaternary deposit (approx75% of surface extension) and the remainder is made up of clayey materials (glacial and post-glacial clays). These types of near-surface sediments show distinctive hydraulic and geochemical features. The main reactive mineral in the till deposits, for the time scale considered in this work, is calcium carbonate (calcite). This mineral is found along with clay minerals (e.g. illite) and Fe(III) hydroxides. In contrast, glacial and post-glacial clays are basically composed of illite with minor amounts of calcium carbonate, and containing organic matter-rich levels (gyttja) which can promote reducing conditions in the system. The assessment of the migration behaviour of selected long-lived radionuclides through the near-surface system of Forsmark was developed in an earlier work, that focused on the evaluation of the capacity of the Quaternary deposits for radionuclide retention. The work reported here is an improvement of the geochemical conceptual and numerical model already presented, based on data available in the Site Descriptive Model v 1.2 (Forsmark). Regarding the geochemical variability of the Quaternary deposits present at Forsmark and its implications on radionuclide mobility through the near-surface systems, a

  8. CD4+ T-cell-independent mechanisms suppress reactivation of latent tuberculosis in a macaque model of HIV coinfection.

    Science.gov (United States)

    Foreman, Taylor W; Mehra, Smriti; LoBato, Denae N; Malek, Adel; Alvarez, Xavier; Golden, Nadia A; Bucşan, Allison N; Didier, Peter J; Doyle-Meyers, Lara A; Russell-Lodrigue, Kasi E; Roy, Chad J; Blanchard, James; Kuroda, Marcelo J; Lackner, Andrew A; Chan, John; Khader, Shabaana A; Jacobs, William R; Kaushal, Deepak

    2016-09-20

    The synergy between Mycobacterium tuberculosis (Mtb) and HIV in coinfected patients has profoundly impacted global mortality because of tuberculosis (TB) and AIDS. HIV significantly increases rates of reactivation of latent TB infection (LTBI) to active disease, with the decline in CD4(+) T cells believed to be the major causality. In this study, nonhuman primates were coinfected with Mtb and simian immunodeficiency virus (SIV), recapitulating human coinfection. A majority of animals exhibited rapid reactivation of Mtb replication, progressing to disseminated TB and increased SIV-associated pathology. Although a severe loss of pulmonary CD4(+) T cells was observed in all coinfected macaques, a subpopulation of the animals was still able to prevent reactivation and maintain LTBI. Investigation of pulmonary immune responses and pathology in this cohort demonstrated that increased CD8(+) memory T-cell proliferation, higher granzyme B production, and expanded B-cell follicles correlated with protection from reactivation. Our findings reveal mechanisms that control SIV- and TB-associated pathology. These CD4-independent protective immune responses warrant further studies in HIV coinfected humans able to control their TB infection. Moreover, these findings will provide insight into natural immunity to Mtb and will guide development of novel vaccine strategies and immunotherapies.

  9. REACTIVE TRANSPORT MODELING USING A PARALLEL FULLY-COUPLED SIMULATOR BASED ON PRECONDITIONED JACOBIAN-FREE NEWTON-KRYLOV

    Energy Technology Data Exchange (ETDEWEB)

    Luanjing Guo; Chuan Lu; Hai Huang; Derek R. Gaston

    2012-06-01

    Systems of multicomponent reactive transport in porous media that are large, highly nonlinear, and tightly coupled due to complex nonlinear reactions and strong solution-media interactions are often described by a system of coupled nonlinear partial differential algebraic equations (PDAEs). A preconditioned Jacobian-Free Newton-Krylov (JFNK) solution approach is applied to solve the PDAEs in a fully coupled, fully implicit manner. The advantage of the JFNK method is that it avoids explicitly computing and storing the Jacobian matrix during Newton nonlinear iterations for computational efficiency considerations. This solution approach is also enhanced by physics-based blocking preconditioning and multigrid algorithm for efficient inversion of preconditioners. Based on the solution approach, we have developed a reactive transport simulator named RAT. Numerical results are presented to demonstrate the efficiency and massive scalability of the simulator for reactive transport problems involving strong solution-mineral interactions and fast kinetics. It has been applied to study the highly nonlinearly coupled reactive transport system of a promising in situ environmental remediation that involves urea hydrolysis and calcium carbonate precipitation.

  10. Calcite surface structure and reactivity: molecular dynamics simulations and macroscopic surface modelling of the calcite-water interface

    NARCIS (Netherlands)

    Wolthers, M.; Di Tommaso, D.; Du, Z.; de Leeuw, N.H.

    2012-01-01

    Calcite–water interactions are important not only in carbon sequestration and the global carbon cycle, but also in contaminant behaviour in calcite-bearing host rock and in many industrial applications. Here we quantify the effect of variations in surface structure on calcite surface reactivity.

  11. Efficient reactive Brownian dynamics

    Science.gov (United States)

    Donev, Aleksandar; Yang, Chiao-Yu; Kim, Changho

    2018-01-01

    We develop a Split Reactive Brownian Dynamics (SRBD) algorithm for particle simulations of reaction-diffusion systems based on the Doi or volume reactivity model, in which pairs of particles react with a specified Poisson rate if they are closer than a chosen reactive distance. In our Doi model, we ensure that the microscopic reaction rules for various association and dissociation reactions are consistent with detailed balance (time reversibility) at thermodynamic equilibrium. The SRBD algorithm uses Strang splitting in time to separate reaction and diffusion and solves both the diffusion-only and reaction-only subproblems exactly, even at high packing densities. To efficiently process reactions without uncontrolled approximations, SRBD employs an event-driven algorithm that processes reactions in a time-ordered sequence over the duration of the time step. A grid of cells with size larger than all of the reactive distances is used to schedule and process the reactions, but unlike traditional grid-based methods such as reaction-diffusion master equation algorithms, the results of SRBD are statistically independent of the size of the grid used to accelerate the processing of reactions. We use the SRBD algorithm to compute the effective macroscopic reaction rate for both reaction-limited and diffusion-limited irreversible association in three dimensions and compare to existing theoretical predictions at low and moderate densities. We also study long-time tails in the time correlation functions for reversible association at thermodynamic equilibrium and compare to recent theoretical predictions. Finally, we compare different particle and continuum methods on a model exhibiting a Turing-like instability and pattern formation. Our studies reinforce the common finding that microscopic mechanisms and correlations matter for diffusion-limited systems, making continuum and even mesoscopic modeling of such systems difficult or impossible. We also find that for models in which

  12. A dynamic transmission model with age-dependent infectiousness and reactivation for cytomegalovirus in the United States: Potential impact of vaccination strategies on congenital infection.

    Science.gov (United States)

    Hogea, Cosmina; Dieussaert, Ilse; Van Effelterre, Thierry; Guignard, Adrienne; Mols, Johann

    2015-01-01

    We present an age-structured dynamic transmission model for cytomegalovirus (CMV) in the United States, based on natural history and available data, primarily aiming to combine the available qualitative and quantitative knowledge toward more complex modeling frameworks to better reflect the underlying biology and epidemiology of the CMV infection. The model structure explicitly accounts for primary infections, reactivations and re-infections. Duration of infectiousness and likelihood of reactivation were both assumed to be age-dependent, and natural reduction in the re-infection risk following primary infection was included. We used an empirical social contact matrix (POLYMOD-based) as support for CMV transmission between different age groups. The baseline model reproduced well the age-stratified seroprevalence data (National Health and Nutrition Examination Survey III) used for calibration. The model was further used to explore the potential impact of hypothetical vaccination on reducing congenital CMV infection under various vaccine profiles and vaccination scenarios. Our preliminary model-based simulations suggested that while infant vaccination may represent an attractive way to reduce congenital CMV infection over time, adolescent female vaccination with an adequate routine booster platform may, under certain conditions, provide an alternative. However, for such tools to be considered toward actual decision-making, enhanced validations based on additional studies and data would be further necessary. The modeling framework presented in this paper was designed to be sufficiently general and flexible, such that it can allow for further adaptations to reflect new knowledge or data that may become available in the future.

  13. Chemical reactivity of precursor materials during synthesis of glasses used for conditioning high-level radioactive waste: Experiments and models

    International Nuclear Information System (INIS)

    Monteiro, A.

    2012-01-01

    The glass used to store high-level radioactive waste is produced by reaction of a solid waste residue and a glassy precursor (glass frit). The waste residue is first dried and calcined (to lose water and nitrogen respectively), then mixed with the glass frit to enable vitrification at high temperature. In order to obtain a good quality glass of constant composition upon cooling, the chemical reactions between the solid precursors must be complete while in the liquid state, to enable incorporation of the radioactive elements into the glassy matrix. The physical and chemical conditions during glass synthesis (e.g. temperature, relative proportions of frit and calcine, amount of radioactive charge) are typically empirically adjusted to obtain a satisfactory final product. The aim of this work is to provide new insights into the chemical and physical interactions that take place during vitrification and to provide data for a mathematical model that has been developed to simulate the chemical reactions. The consequences of the different chemical reactions that involve solid, liquid and gaseous phases are described (thermal effects, changes in crystal morphology and composition, variations in melt properties and structure). In a first series of experiments, a simplified analogue of the calcine (NaNO 3 -Al 2 O 3 ± MoO 3 /Nd 2 O 3 ) has been studied. In a second series of experiments, the simplified calcines have been reacted with a simplified glass frit (SiO 2 -Na 2 O-B 2 O 3 -Al 2 O 3 ) at high temperature. The results show that crystallization of the calcine may take place before interaction with the glass frit, but that the reactivity with the glass at high temperature is a function of the nature and stoichiometry of the crystalline phases which form at low temperature. The results also highlight how the mixing of the starting materials, the physical properties of the frit (viscosity, glass transition temperature) and the Na 2 O/Al 2 O 3 of the calcine but also its

  14. Generic reactive transport codes as flexible tools to integrate soil organic matter degradation models with water, transport and geochemistry in soils

    Science.gov (United States)

    Simunek, J.; Jacques, D.; Mayer, K. U.; Gerard, F.

    2016-12-01

    A large number of organic matter degradation, CO2 transport and dissolved organic matter models have been developed during the last decades. However, organic matter degradation models are in many cases hard-coded in terms of pools, kinetics and dependency on environmental variables. The input of the model user is typically limited to the adjustment of input parameters. In addition, the coupling with geochemical soil processes including aqueous speciation, sorption and colloid-facilitated transport are not incorporated in many of these models. Furthermore, these models are combined with simplified representations of flow and transport processes. We illustrate the capability of generic reactive transport codes to overcome these shortcomings. The formulations of reactive transport codes include a physics-based continuum representation of flow and transport processes, while biogeochemical reactions can be described as equilibrium processes and/or kinetic reaction networks. The flexibility of these type of codes allows for straightforward extension of reaction networks with new model components and in such a way facilitates an application-tailored implementation of organic matter degradation models and related processes. A numerical benchmark involving two reactive transport codes (HPx and MIN3P) demonstrates how the process-based simulation of transient variably saturated water flow, solute transport, heat transfer and diffusion in the gas phase can be combined with a flexible implementation of a soil organic matter degradation model. The benchmark includes the production of leachable organic matter and inorganic carbon in the aqueous and gaseous phases, as well as different decomposition functions with first-order, linear dependence or nonlinear dependence on a biomass pool. In addition, we show how processes such as local bioturbation (biodiffusion) can be included implicitly through a Fickian formulation of transport of soil organic matter. Coupling soil organic

  15. S100B Inhibitor Pentamidine Attenuates Reactive Gliosis and Reduces Neuronal Loss in a Mouse Model of Alzheimer’s Disease

    Directory of Open Access Journals (Sweden)

    Carla Cirillo

    2015-01-01

    Full Text Available Among the different signaling molecules released during reactive gliosis occurring in Alzheimer’s disease (AD, the astrocyte-derived S100B protein plays a key role in neuroinflammation, one of the hallmarks of the disease. The use of pharmacological tools targeting S100B may be crucial to embank its effects and some of the pathological features of AD. The antiprotozoal drug pentamidine is a good candidate since it directly blocks S100B activity by inhibiting its interaction with the tumor suppressor p53. We used a mouse model of amyloid beta- (Aβ- induced AD, which is characterized by reactive gliosis and neuroinflammation in the brain, and we evaluated the effect of pentamidine on the main S100B-mediated events. Pentamidine caused the reduction of glial fibrillary acidic protein, S100B, and RAGE protein expression, which are signs of reactive gliosis, and induced p53 expression in astrocytes. Pentamidine also reduced the expression of proinflammatory mediators and markers, thus reducing neuroinflammation in AD brain. In parallel, we observed a significant neuroprotection exerted by pentamidine on CA1 pyramidal neurons. We demonstrated that pentamidine inhibits Aβ-induced gliosis and neuroinflammation in an animal model of AD, thus playing a role in slowing down the course of the disease.

  16. Development of Reactive Barrier Polymers against Corrosion for the Oil and Gas Industry: From Formulation to Qualification through the Development of Predictive Multiphysics Modeling

    Directory of Open Access Journals (Sweden)

    Lefebvre X.

    2015-02-01

    Full Text Available Corrosion is a key issue for operators in the oil and gas industry since production fluids contain some water and both CO2 and H2S acid gases. In this context, this paper illustrates the development of a reactive barrier polymer against corrosion by H2S of offshore flexible pipes. The role of this reactive material, called anti-H2S material, is to avoid H2S reaching the structural steel layers of the flexible pipe during the whole service life of the structure, usually 20 years, and hence to place the steel layers in a sweet service environment. Placed between the existing pressure sheath and the steel layers, the anti-H2S material has the ability to neutralize H2S during its diffusion within the material. The neutralization is ensured by an irreversible chemical reaction on reactive components that are dispersed in the material. The raw material selection is based on both accurate requirements for their use in a flexible pipe and expected performances in a sour service environment over a long period of time. Some laboratory qualifications and experimental techniques are used to qualify the behavior of the material and build the material database. A dedicated multiphysics model is developed based on the coupling of permeation mechanisms and gas-solid reactions. Qualification of both the material and the model is performed thanks to middle-scale and full-scale tests conducted in representative sour service conditions.

  17. New insights in dehydration stress behavior of two maize hybrids using advanced distributed reactivity model (DRM). Responses to the impact of 24-epibrassinolide.

    Science.gov (United States)

    Waisi, Hadi; Janković, Bojan; Janković, Marija; Nikolić, Bogdan; Dimkić, Ivica; Lalević, Blažo; Raičević, Vera

    2017-01-01

    Proposed distributed reactivity model of dehydration for seedling parts of two various maize hybrids (ZP434, ZP704) was established. Dehydration stresses were induced thermally, which is also accompanied by response of hybrids to heat stress. It was found that an increased value of activation energy counterparts within radicle dehydration of ZP434, with a high concentration of 24-epibrassinolide (24-EBL) at elevated operating temperatures, probably causes activation of diffusion mechanisms in cutin network and may increases likelihood of formation of free volumes, large enough to accommodate diffusing molecule. Many small random effects were detected and can be correlated with micro-disturbing in a space filled with water caused by thermal gradients, increasing capillary phenomena, and which can induce thermo-capillary migration. The influence of seedling content of various sugars and minerals on dehydration was also examined. Estimated distributed reactivity models indicate a dependence of reactivity on structural arrangements, due to present interactions between water molecules and chemical species within the plant.

  18. Modeling the Residual Stresses in Reactive Resins-Based Materials: a Case Study of Photo-Sensitive Composites for Dental Applications

    Science.gov (United States)

    Grassia, Luigi; D'Amore, Alberto

    2010-06-01

    Residual stresses in reactive resins-based composites are associated to the net volumetric contraction (shrinkage) arising during the cross-linking reactions. Depending on the restoration geometry (the ratio of the free surface area to the volume of the cavity) the frozen-in stresses can be as high as the strength of the dental composites. This is the main reason why the effectiveness and then the durability of restorations with composites remains quite lower than those realized with metal alloys based materials. In this paper we first explore the possibility to circumvent the mathematical complexity arising from the determination of residual stresses in reactive systems three-dimensionally constrained. Then, the results of our modeling approach are applied to a series of commercially available composites showing that almost all samples develop residual stresses such that the restoration undergoes failure as soon as it is realized.

  19. Modeling the Residual Stresses in Reactive Resins-Based Materials: a Case Study of Photo-Sensitive Composites for Dental Applications

    International Nuclear Information System (INIS)

    Grassia, Luigi; D'Amore, Alberto

    2010-01-01

    Residual stresses in reactive resins-based composites are associated to the net volumetric contraction (shrinkage) arising during the cross-linking reactions. Depending on the restoration geometry (the ratio of the free surface area to the volume of the cavity) the frozen-in stresses can be as high as the strength of the dental composites. This is the main reason why the effectiveness and then the durability of restorations with composites remains quite lower than those realized with metal alloys based materials. In this paper we first explore the possibility to circumvent the mathematical complexity arising from the determination of residual stresses in reactive systems three-dimensionally constrained. Then, the results of our modeling approach are applied to a series of commercially available composites showing that almost all samples develop residual stresses such that the restoration undergoes failure as soon as it is realized.

  20. Effects of Sildenafil and Tadalafil on Edema and Reactive Oxygen Species Production in an Experimental Model of Lung Ischemia-Reperfusion Injury.

    Science.gov (United States)

    Guerra-Mora, J R; Perales-Caldera, E; Aguilar-León, D; Nava-Sanchez, C; Díaz-Cruz, A; Díaz-Martínez, N E; Santillán-Doherty, P; Torres-Villalobos, G; Bravo-Reyna, C C

    Lung ischemia-reperfusion injury is characterized by formation of reactive oxygen species and cellular swelling leading to pulmonary edema and primary graft dysfunction. Phosphodiesterase 5 inhibitors could ameliorate lung ischemia-reperfusion injury by interfering in many molecular pathways. The aim of this work was to evaluate and compare the effects of sildenafil and tadalafil on edema and reactive oxygen species formation in an ex vivo nonhuman animal model of lung ischemia-reperfusion injury. Thirty-two Wistar rats were distributed, treated, perfused and the cardiopulmonary blocks were managed as follows: control group: immediate excision and reperfusion without pretreatment; ischemia reperfusion group: treatment with dimethylsulfoxide 0.9% and excision 1 hour later; sildenafil group: treatment with sildenafil (0.7 mg/kg) and excision 1 hour later; and tadalafil group: treatment with tadalafil (0.15 mg/kg) and excision 2 hours later. All cardiopulmonary blocks except control group were preserved for 8 hours and then reperfused. Pulmonary arterial pressure, pulmonary venous pressure, and capillary filtration coefficient were measured. Reactive oxygen species were measured. Edema was similar between control and sildenafil groups, but significantly greater in the ischemia-reperfusion (P ≤ .04) and tadalafil (P ≤ .003) groups compared with the sildenafil group. The malondialdehyde levels were significantly lower in the sildenafil (P ≤ .001) and tadalafil (P ≤ .001) groups than the ischemia-reperfusion group. Administration of sildenafil, but not tadalafil, decreased edema in lung ischemia-reperfusion injury. Both drugs decreased reactive oxygen species formation in a lung ischemia-reperfusion injury model. Copyright © 2017 Elsevier Inc. All rights reserved.

  1. Repetitive Hyperbaric Oxygenation Attenuates Reactive Astrogliosis and Suppresses Expression of Inflammatory Mediators in the Rat Model of Brain Injury

    Directory of Open Access Journals (Sweden)

    Irena Lavrnja

    2015-01-01

    Full Text Available The exact mechanisms by which treatment with hyperbaric oxygen (HBOT exerts its beneficial effects on recovery after brain injury are still unrevealed. Therefore, in this study we investigated the influence of repetitive HBOT on the reactive astrogliosis and expression of mediators of inflammation after cortical stab injury (CSI. CSI was performed on male Wistar rats, divided into control, sham, and lesioned groups with appropriate HBO. The HBOT protocol was as follows: 10 minutes of slow compression, 2.5 atmospheres absolute (ATA for 60 minutes, and 10 minutes of slow decompression, once a day for 10 consecutive days. Data obtained using real-time polymerase chain reaction, Western blot, and immunohistochemical and immunofluorescence analyses revealed that repetitive HBOT applied after the CSI attenuates reactive astrogliosis and glial scarring, and reduces expression of GFAP (glial fibrillary acidic protein, vimentin, and ICAM-1 (intercellular adhesion molecule-1 both at gene and tissue levels. In addition, HBOT prevents expression of CD40 and its ligand CD40L on microglia, neutrophils, cortical neurons, and reactive astrocytes. Accordingly, repetitive HBOT, by prevention of glial scarring and limiting of expression of inflammatory mediators, supports formation of more permissive environment for repair and regeneration.

  2. Modern Reactive Power Generators

    Science.gov (United States)

    Chubraeva, L.; Timofeev, S.

    2018-02-01

    The paper reviews main stages of development of reactive power generators, describes the 1-st and 2-nd generation of synchronous condensers with conventional cooling systems and a new generation – superconductive synchronous condensers. Asynchronous non- salient pole condensers expand the class of rotating compensating devices. Comparison of dynamic performance of conventional synchronous condensers, cryogenic condensers and SVC is presented. The variant of a model 5 MVA HTSC synchronous condenser intended for wind power plants is described.

  3. The proinflammatory RAGE/NF-κB pathway is involved in neuronal damage and reactive gliosis in a model of sleep apnea by intermittent hypoxia.

    Directory of Open Access Journals (Sweden)

    Maria Florencia Angelo

    Full Text Available Sleep apnea (SA causes long-lasting changes in neuronal circuitry, which persist even in patients successfully treated for the acute effects of the disease. Evidence obtained from the intermittent hypoxia (IH experimental model of SA has shown neuronal death, impairment in learning and memory and reactive gliosis that may account for cognitive and structural alterations observed in human patients. However, little is known about the mechanism controlling these deleterious effects that may be useful as therapeutic targets in SA. The Receptor for Advanced Glycation End products (RAGE and its downstream effector Nuclear Factor Kappa B (NF-κB have been related to neuronal death and astroglial conversion to the pro-inflammatory neurodegenerative phenotype. RAGE expression and its ligand S100B were shown to be increased in experimental models of SA. We here used dissociated mixed hippocampal cell cultures and male Wistar rats exposed to IH cycles and observed that NF-κB is activated in glial cells and neurons after IH. To disclose the relative contribution of the S100B/RAGE/NF-κB pathway to neuronal damage and reactive gliosis after IH we performed sequential loss of function studies using RAGE or S100B neutralizing antibodies, a herpes simplex virus (HSV-derived amplicon vector that induces the expression of RAGEΔcyto (dominant negative RAGE and a chemical blocker of NF-κB. Our results show that NF-κB activation peaks 3 days after IH exposure, and that RAGE or NF-κB blockage during this critical period significantly improves neuronal survival and reduces reactive gliosis. Both in vitro and in vivo, S100B blockage altered reactive gliosis but did not have significant effects on neuronal survival. We conclude that both RAGE and downstream NF-κB signaling are centrally involved in the neuronal alterations found in SA models, and that blockage of these pathways is a tempting strategy for preventing neuronal degeneration and reactive gliosis in SA.

  4. Influence of the void fraction in the linear reactivity model; Influencia de la fraccion de vacios en el modelo de reactividad lineal

    Energy Technology Data Exchange (ETDEWEB)

    Castillo, J.A.; Ramirez, J.R.; Alonso, G. [ININ, 52045 Ocoyoacac, Estado de Mexico (Mexico)]. e-mail: jacm@nuclear.inin.mx

    2003-07-01

    The linear reactivity model allows the multicycle analysis in pressurized water reactors in a simple and quick way. In the case of the Boiling water reactors the void fraction it varies axially from 0% of voids in the inferior part of the fuel assemblies until approximately 70% of voids to the exit of the same ones. Due to this it is very important the determination of the average void fraction during different stages of the reactor operation to predict the burnt one appropriately of the same ones to inclination of the pattern of linear reactivity. In this work a pursuit is made of the profile of power for different steps of burnt of a typical operation cycle of a Boiling water reactor. Starting from these profiles it builds an algorithm that allows to determine the voids profile and this way to obtain the average value of the same one. The results are compared against those reported by the CM-PRESTO code that uses another method to carry out this calculation. Finally, the range in which is the average value of the void fraction during a typical cycle is determined and an estimate of the impact that it would have the use of this value in the prediction of the reactivity produced by the fuel assemblies is made. (Author)

  5. Petroleum reservoir fault reactivation problem analysis through finite element viscodamage model; Analise de problema de reativacao de falha em reservatorio de petroleo por modelo de viscodano via metodo dos elementos finitos

    Energy Technology Data Exchange (ETDEWEB)

    Fernandes, Julliana de P.V.; Guimaraes, Leonardo J. do N.; Gomes, Igor F.; Pontes Filho, Ivaldo Dario da S. [Universidade Federal de Pernambuco (UFPE), Recife, PE (Brazil)

    2008-07-01

    Recently, many new constitutive models for geomechanical materials were developed taking into account its complex behavior. The continuum damage mechanics, formulated according to irreversible thermodynamics principles, can be used to model materials subjected to degradation of its mechanical properties. Reservoir depletion may result in compaction and subsidence that induces fault reactivation, among others consequences. The fault reactivation problem in petroleum reservoirs has been widely studied as its changes completely the flow regime in subsurface. Isotropic damage model can be used to model the fault reactivation process, where its hydro-mechanical properties (stiffness and permeability) are affected during the reservoir production. In this paper, a fault reactivation case in a synthetic reservoir is presented and a sensibility analysis is carried out to identify the main variables that influence this process. (author)

  6. What Is Reactive Arthritis?

    Science.gov (United States)

    ... Initiative Breadcrumb Home Health Topics English Español Reactive Arthritis Basics In-Depth Download Download EPUB Download PDF What is it? Points To Remember About Reactive Arthritis Reactive arthritis is pain or swelling in a ...

  7. Measurement and modeling of plasma parameters in reactive high-power impulse magnetron sputtering of Ti in Ar/O.sub.2./sub. mixtures

    Czech Academy of Sciences Publication Activity Database

    Čada, Martin; Lundin, D.; Hubička, Zdeněk

    2017-01-01

    Roč. 121, č. 17 (2017), s. 1-7, č. článku 171913. ISSN 0021-8979 R&D Projects: GA ČR(CZ) GA15-00863S EU Projects: European Commission(XE) 608800 - HIPPOCAMP Institutional support: RVO:68378271 Keywords : reactive sputtering * HiPIMS * Langmuir probe * R-IRM model * plasma density * electron temperature Subject RIV: BL - Plasma and Gas Discharge Physics OBOR OECD: Fluids and plasma physics (including surface physics) Impact factor: 2.068, year: 2016

  8. Ab-Initio Modelling Of Surface Site Reactivity And Fluid Transport In Clay Minerals Case Study: Pyrophyllite

    International Nuclear Information System (INIS)

    Churakov, S.V.

    2005-01-01

    Pyrophyllite, Al 2 [Si 4 O 10 ](OH) 2 , is the simplest structural prototype for 2:1 dioctahedral phyllosilicate. Because the net electric charge in pyrophyllite is zero, it is the best candidate for investigating the non electrostatic contribution to sorption and transport phenomena in clays. Using ab-initio simulations, we have investigated the reactivity and structure of the water-solid interface on the basal plane and edge sites of pyrophyllite. The calculations predict slightly hydrophobic behaviour of the basal plane. For the high water coverage (100), (110) and (-110), lateral facets have a lower energy than for the (010), (130) and (-130) surfaces. Analysis of the surface reactivity reveals that the =Al-OH groups are most easily protonated on the (010), (130) and (-130) facets. The =Al-O-Si= sites will be protonated on the (100), (130), (110), (-110) and (-130) surfaces. The =Al-OH 2 complexes are more easily de-protonated than the =Si-OH and =Al-OH sites. A spontaneous, reversible exchange of the protons between the solution and the edge sites has been observed in ab-initio molecular dynamics simulations at 300 K. Such near-surface proton diffusion may result in a significant contribution to the diffusion coefficients measured in neutron scattering experiments. (author)

  9. A cellular model of memory reconsolidation involves reactivation-induced destabilization and restabilization at the sensorimotor synapse in Aplysia

    Science.gov (United States)

    Lee, Sue-Hyun; Kwak, Chuljung; Shim, Jaehoon; Kim, Jung-Eun; Choi, Sun-Lim; Kim, Hyoung F.; Jang, Deok-Jin; Lee, Jin-A; Lee, Kyungmin; Lee, Chi-Hoon; Lee, Young-Don; Miniaci, Maria Concetta; Bailey, Craig H.; Kandel, Eric R.; Kaang, Bong-Kiun

    2012-01-01

    The memory reconsolidation hypothesis suggests that a memory trace becomes labile after retrieval and needs to be reconsolidated before it can be stabilized. However, it is unclear from earlier studies whether the same synapses involved in encoding the memory trace are those that are destabilized and restabilized after the synaptic reactivation that accompanies memory retrieval, or whether new and different synapses are recruited. To address this issue, we studied a simple nonassociative form of memory, long-term sensitization of the gill- and siphon-withdrawal reflex in Aplysia, and its cellular analog, long-term facilitation at the sensory-to-motor neuron synapse. We found that after memory retrieval, behavioral long-term sensitization in Aplysia becomes labile via ubiquitin/proteasome-dependent protein degradation and is reconsolidated by means of de novo protein synthesis. In parallel, we found that on the cellular level, long-term facilitation at the sensory-to-motor neuron synapse that mediates long-term sensitization is also destabilized by protein degradation and is restabilized by protein synthesis after synaptic reactivation, a procedure that parallels memory retrieval or retraining evident on the behavioral level. These results provide direct evidence that the same synapses that store the long-term memory trace encoded by changes in the strength of synaptic connections critical for sensitization are disrupted and reconstructed after signal retrieval. PMID:22893682

  10. Application of a Coated Film Catalyst Layer Model to a High Temperature Polymer Electrolyte Membrane Fuel Cell with Low Catalyst Loading Produced by Reactive Spray Deposition Technology

    Directory of Open Access Journals (Sweden)

    Timothy D. Myles

    2015-10-01

    Full Text Available In this study, a semi-empirical model is presented that correlates to previously obtained experimental overpotential data for a high temperature polymer electrolyte membrane fuel cell (HT-PEMFC. The goal is to reinforce the understanding of the performance of the cell from a modeling perspective. The HT-PEMFC membrane electrode assemblies (MEAs were constructed utilizing an 85 wt. % phosphoric acid doped Advent TPS® membranes for the electrolyte and gas diffusion electrodes (GDEs manufactured by Reactive Spray Deposition Technology (RSDT. MEAs with varying ratios of PTFE binder to carbon support material (I/C ratio were manufactured and their performance at various operating temperatures was recorded. The semi-empirical model derivation was based on the coated film catalyst layer approach and was calibrated to the experimental data by a least squares method. The behavior of important physical parameters as a function of I/C ratio and operating temperature were explored.

  11. In-field experiment of electro-hydraulic tillage depth draft-position mixed control on tractor

    Science.gov (United States)

    Han, Jiangyi; Xia, Changgao; Shang, Gaogao; Gao, Xiang

    2017-12-01

    The soil condition and condition of the plow affect the tillage resistance and the maximum traction of tractor. In order to improve the adaptability of tractor tillage depth control, a multi-parameter control strategy is proposed that included tillage depth target, draft force aim and draft–position mixed ratio. In the strategy, the resistance coefficient was used to adjust the draft force target. Then, based on a JINMA1204 tractor, the electro-hydraulic hitch prototype is constructed that could set control parameters.. The fuzzy controller of draft–position mixed control is designed. After that, in-field experiments of position control was carried on, and the result of experiment shows the error of tillage depth was less than ±20mm. The experiment of draft-position control shown that the draft force and the tillage depth could be adjust by multi-parameter such as tillage depth, resistance coefficient and draft-position mixed coefficient. So that, the multi-parameter control strategy could improve the adaptability of tillage depth control in various soils and plow condition.

  12. Model studies on protein glycation: influence of cysteine on the reactivity of arginine and lysine residues toward glyoxal.

    Science.gov (United States)

    Schwarzenbolz, Uwe; Mende, Susann; Henle, Thomas

    2008-04-01

    Mixtures of N alpha-hippurylarginin, N alpha-hippuryllysine, and glyoxal were incubated in the absence and presence of N alpha-acetylcysteine in order to assess the individual reactivity of these nucleophilic amino acid residues. The incubations were performed under atmospheric and high hydrostatic pressure (400 MPa), and, at the same time, beta-casein was reacted with glyoxal. The results showed that arginine is the main partner for glyoxal in the absence of cysteine, whereas a lysine derivatization was not apparent. In the presence of cysteine, however, arginine was almost completely protected from the reaction, whereas a noticeable formation of lysine derivatives, mainly carboxymethyllysine, was observed. Based on these findings, a reaction mechanism is proposed to explain the influence of cysteine on the reaction.

  13. Measurement and reactive burn modeling of the shock to detonation transition for the HMX based explosive LX-14

    Science.gov (United States)

    Jones, J. D.; Ma, Xia; Clements, B. E.; Gibson, L. L.; Gustavsen, R. L.

    2017-06-01

    Gas-gun driven plate-impact techniques were used to study the shock to detonation transition in LX-14 (95.5 weight % HMX, 4.5 weight % estane binder). The transition was recorded using embedded electromagnetic particle velocity gauges. Initial shock pressures, P, ranged from 2.5 to 8 GPa and the resulting distances to detonation, xD, were in the range 1.9 to 14 mm. Numerical simulations using the SURF reactive burn scheme coupled with a linear US -up / Mie-Grueneisen equation of state for the reactant and a JWL equation of state for the products, match the experimental data well. Comparison of simulation with experiment as well as the ``best fit'' parameter set for the simulations is presented.

  14. Simultaneous leaching of arsenite, arsenate, selenite and selenate, and their migration in tunnel-excavated sedimentary rocks: II. Kinetic and reactive transport modeling.

    Science.gov (United States)

    Tabelin, Carlito Baltazar; Sasaki, Ryosuke; Igarashi, Toshifumi; Park, Ilhwan; Tamoto, Shuichi; Arima, Takahiko; Ito, Mayumi; Hiroyoshi, Naoki

    2017-12-01

    Predicting the fates of arsenic (As) and selenium (Se) in natural geologic media like rocks and soils necessitates the understanding of how their various oxyanionic species behave and migrate under dynamic conditions. In this study, geochemical factors and processes crucial in the leaching and transport of arsenite (As III ), arsenate (As V ), selenite (Se IV ) and selenate (Se VI ) in tunnel-excavated rocks of marine origin were investigated using microscopic/extraction techniques, column experiments, dissolution-precipitation kinetics and one-dimensional reactive transport modeling. The results showed that evaporite salts were important because aside from containing As and Se, they played crucial roles in the evolution of pH and concentrations of coexisting ions, both of which had strong effects on adsorption-desorption reactions of As and Se species with iron oxyhydroxide minerals/phases. The observed leaching trends of As V , As III , Se IV and Se VI were satisfactorily simulated by one-dimensional reactive transport models, which predict that preferential adsorptions of As V and Se IV were magnified by geochemical changes in the columns due to water flow. Moreover, our results showed that migrations of As III , Se IV and Se VI could be predicted adequately by 1D solute transport with simple activity-K' d approach, but surface complexation was more reliable to simulate adsorption-desorption behavior of As V . Copyright © 2017 Elsevier Ltd. All rights reserved.

  15. Coupling diffusion and high-pH precipitation/dissolution in the near field of a HLW repository in clay by means of reactive solute transport models

    Science.gov (United States)

    Samper, J.; Font, I.; Yang, C.; Montenegro, L.

    2004-12-01

    The reference concept for a HLW repository in clay in Spain includes a 75 cm thick bentonite buffer which surrounds canisters. A concrete sustainment 20 cm thick is foreseen between the bentonite buffer and the clay formation. The long term geochemical evolution of the near field is affected by a high-pH hyperalkaline plume induced by concrete. Numerical models of multicomponent reactive transport have been developped in order to quantify the evolution of the system over 1 Ma. Water flow is negligible once the bentonite buffer is saturated after about 20 years. Therefore, solute transport occurs mainly by diffusion. Models account for aqueous complexation, acid-base and redox reactions, cation exchange, and mineral dissolution precipitation in the bentonite, the concrete and the clay formation. Numerical results obtained witth CORE2D indicate that the high-pH plume causes significant changes in porewater chemistry both in the bentonite buffer and the clay formation. Porosity changes caused by mineral dissolution/precipitation are extremely important. Therefore, coupled modes of diffusion and reactive transport accounting for changes in porosity caused by mineral precipitation are required in order to obtain realistic predictions.

  16. One-Dimensional Reactive Transport Modeling of CO2 Storage Systems - Change in Cap Rock Porosity Triggered by Pressure and Temperature Dependent CO2-Water-Rock Interactions

    Science.gov (United States)

    Hemme, C.; van Berk, W.

    2015-12-01

    In carbon capture and storage (CCS) systems supercritical CO2 is injected into a reservoir and dissolves in the reservoir brine. Subsequently, CO2(aq) diffuses into the cap rock to regions of lower total pressure and temperature and triggers CO2-water-rock interactions that are coupled with mass transport and result in precipitation and/or dissolution of minerals along the CO2 migration path. Such hydrogeochemical interactions change porosities and are responsible for the improvement or deterioration of the long term integrity of the system. This study presents a semi-generic hydrogeochemical model based on chemical equilibrium thermodynamics, data from several CO2 storage systems, and plausible assumptions regarding non-available data. One-dimensional reactive transport modeling is performed by using the U.S.G.S. PHREEQC code (3.1.4-8929; phreeqc.dat database) to identify and quantify the loss or gain of total porosity affected by hydrogeochemical reactions driven by diffusive mass transport exposed to pressure and temperature gradients. A fine spatial and temporal discretization, the use of non-reactive tracers, and a broad variety of modeling scenarios enable the calculation of the relevant timescale for simulations of long-term storage of CO2 and the consideration of the pressure dependent mass action law constants along the CO2 migration path. Modeling results show that the relevant timescale for simulations of long-term storage of CO2 is in the range of 106 years, and that pressure/temperature conditions, heterogeneities (veins and fractures) and the mineralogical composition of the cap rock have the strongest influence on the increase in cap rock porosity (maximum increase from initial 5 % to 7.5 %). Critical parameter combinations - total pressure effects are crucial - could put long-term integrity at risks. Nevertheless, a wide range of conditions and parameter combinations for safe CO2 storage is identified by other modeling scenarios.

  17. Immunization against Clostridium perfringens cells elicits protection against Clostridium tetani in mouse model: identification of cross-reactive proteins using proteomic methodologies

    Directory of Open Access Journals (Sweden)

    Singh Lokendra

    2008-11-01

    Full Text Available Abstract Background Clostridium tetani and Clostridium perfringens are among the medically important clostridial pathogens causing diseases in man and animals. Several homologous open reading frames (ORFs have been identified in the genomes of the two pathogens by comparative genomic analysis. We tested a likelihood of extensive sharing of common epitopes between homologous proteins of these two medically important pathogens and the possibility of cross-protection using active immunization. Results Eight predominant cross-reactive spots were identified by mass spectrometry and had hits in the C. tetani E88 proteome with significant MOWSE scores. Most of the cross-reactive proteins of C. tetani shared 65–78% sequence similarity with their closest homologues in C. perfringens ATCC13124. Electron transfer flavoprotein beta-subunit (CT3 was the most abundant protein (43.3%, followed by methylaspartate ammonia-lyase (36.8% and 2-phosphoglycerate dehydratase (35.6%. All the proteins were predicted to be cytoplasmic by PSORT protein localization algorithm. Active immunization with C. perfringens whole cells elicited cross-protective immunity against C. tetani infection in a mouse model. Conclusion Most of the dominant cross-reactive proteins of C. tetani belonged to the cluster of orthologous group (COG functional category, either of posttranslational modification, protein turnover, and chaperones (O or energy production and conversion (C. The homologs of the identified proteins have been shown to play role in pathogenesis in other Gram-positive pathogenic bacteria. Our findings provide basis for the search of potential vaccine candidates with broader coverage, encompassing more than one pathogenic clostridial species.

  18. Immunization against Clostridium perfringens cells elicits protection against Clostridium tetani in mouse model: identification of cross-reactive proteins using proteomic methodologies.

    Science.gov (United States)

    Alam, Syed Imteyaz; Bansod, Sunita; Singh, Lokendra

    2008-11-11

    Clostridium tetani and Clostridium perfringens are among the medically important clostridial pathogens causing diseases in man and animals. Several homologous open reading frames (ORFs) have been identified in the genomes of the two pathogens by comparative genomic analysis. We tested a likelihood of extensive sharing of common epitopes between homologous proteins of these two medically important pathogens and the possibility of cross-protection using active immunization. Eight predominant cross-reactive spots were identified by mass spectrometry and had hits in the C. tetani E88 proteome with significant MOWSE scores. Most of the cross-reactive proteins of C. tetani shared 65-78% sequence similarity with their closest homologues in C. perfringens ATCC13124. Electron transfer flavoprotein beta-subunit (CT3) was the most abundant protein (43.3%), followed by methylaspartate ammonia-lyase (36.8%) and 2-phosphoglycerate dehydratase (35.6%). All the proteins were predicted to be cytoplasmic by PSORT protein localization algorithm. Active immunization with C. perfringens whole cells elicited cross-protective immunity against C. tetani infection in a mouse model. Most of the dominant cross-reactive proteins of C. tetani belonged to the cluster of orthologous group (COG) functional category, either of posttranslational modification, protein turnover, and chaperones (O) or energy production and conversion (C). The homologs of the identified proteins have been shown to play role in pathogenesis in other Gram-positive pathogenic bacteria. Our findings provide basis for the search of potential vaccine candidates with broader coverage, encompassing more than one pathogenic clostridial species.

  19. Modeling of Toxicity-Relevant Electrophilic Reactivity for Guanine with Epoxides: Estimating the Hard and Soft Acids and Bases (HSAB) Parameter as a Predictor.

    Science.gov (United States)

    Zhang, Jing; Wang, Chenchen; Ji, Li; Liu, Weiping

    2016-05-16

    According to the electrophilic theory in toxicology, many chemical carcinogens in the environment and/or their active metabolites are electrophiles that exert their effects by forming covalent bonds with nucleophilic DNA centers. The theory of hard and soft acids and bases (HSAB), which states that a toxic electrophile reacts preferentially with a biological macromolecule that has a similar hardness or softness, clarifies the underlying chemistry involved in this critical event. Epoxides are hard electrophiles that are produced endogenously by the enzymatic oxidation of parent chemicals (e.g., alkenes and PAHs). Epoxide ring opening proceeds through a SN2-type mechanism with hard nucleophile DNA sites as the major facilitators of toxic effects. Thus, the quantitative prediction of chemical reactivity would enable a predictive assessment of the molecular potential to exert electrophile-mediated toxicity. In this study, we calculated the activation energies for reactions between epoxides and the guanine N7 site for a diverse set of epoxides, including aliphatic epoxides, substituted styrene oxides, and PAH epoxides, using a state-of-the-art density functional theory (DFT) method. It is worth noting that these activation energies for diverse epoxides can be further predicted by quantum chemically calculated nucleophilic indices from HSAB theory, which is a less computationally demanding method than the exacting procedure for locating the transition state. More importantly, the good qualitative/quantitative correlations between the chemical reactivity of epoxides and their bioactivity suggest that the developed model based on HSAB theory may aid in the predictive hazard evaluation of epoxides, enabling the early identification of mutagenicity/carcinogenicity-relevant SN2 reactivity.

  20. Predictions of dynamic changes in reaction rates as a consequence of incomplete mixing using pore scale reactive transport modeling on images of porous media.

    Science.gov (United States)

    Alhashmi, Z; Blunt, M J; Bijeljic, B

    2015-08-01

    We present a pore scale model capable of simulating fluid/fluid reactive transport on images of porous media from first principles. We use a streamline-based particle tracking method for simulating flow and transport, while for reaction to occur, both reactants must be within a diffusive distance of each other during a time-step. We assign a probability of reaction (Pr), as a function of the reaction rate constant (kr) and the diffusion length. Firstly, we validate our model for reaction against analytical solutions for the bimolecular reaction (A+B→C) in a free fluid. Then, we simulate transport and reaction in a beadpack to validate the model through predicting the fluid/fluid reaction experimental results provided by Gramling et al. (2002). Our model accurately predicts the experimental data, as it takes into account the degree of incomplete mixing present at the sub-pore (image voxel) level, in contrast to advection-dispersion-reaction equation (ADRE) model that over-predicts pore scale mixing. Finally, we show how our model can predict dynamic changes in the reaction rate accurately accounting for the local geometry, topology and flow field at the pore scale. We demonstrate the substantial difference between the predicted early-time reaction rate in comparison to the ADRE model. Copyright © 2015. Published by Elsevier B.V.

  1. Reactivity of cosmetic UV filters towards skin proteins: model studies with Boc-lysine, Boc-Gly-Phe-Gly-Lys-OH, BSA and gelatin.

    Science.gov (United States)

    Stiefel, C; Schwack, W

    2014-12-01

    Organic UV filters are used as active ingredients in most sunscreens and also in a variety of daily care products. Their good (photo) stability is of special interest to guarantee protective function and to prevent interactions with the human skin. Due to the mostly electrophilic character of the UV filters, reactions with nucleophilic protein moieties like lysine side chains are conceivable. Prior studies showed that the UV filters octocrylene (OCR), butyl methoxydibenzoylmethane (BM-DBM), ethylhexyl salicylate (EHS), ethylhexyl methoxycinnamate (EHMC), benzophenone-3 (BP-3), ethylhexyl triazone (EHT) and dibenzoylmethane (DBM) were able to covalently bind to an HPTLC amino phase and the amino acid models ethanolamine and butylamine after slightly heating and/or radiation. Boc-protected lysine, the tetrapeptide Boc-Gly-Phe-Gly-Lys-OH, bovine serum albumin (BSA) and porcine gelatin were used as more complex models to determine the reactivity of the mentioned UV filters towards skin proteins under thermal or UV irradiation conditions. After gentle heating at 37°C, benzophenone imines were identified as reaction products of BP-3 and OCR with Boc-lysine and the tetrapeptide, whereas DBM and BM-DBM yielded enamines. For EHMC, a Michael-type reaction occurred, which resulted in addition of Boc-lysine or the tetrapeptide to the conjugated double bond. Ester aminolysis of EHS and EHT mainly afforded the corresponding amides. Reactions of the UV filters with BSA changed the UV spectrum of BSA, generally associated with an increase of the absorption strength in the UVA or UVB range. For all protein models, the UV filters showed an increasing reactivity in the order EHT < EHMC < EHS < BP-3 < OCR < DBM < BM-DBM. Especially the UV absorbers BM-DBM, OCR and BP-3, which are seen as common allergens or photoallergens, showed a high reactivity towards the different skin protein models. As the formation of protein adducts is recognized as important key element in the induction of

  2. Proposal of a stationary model of dispersion diagnoses of pollutants chemically non-reactivate, applied for mobile sources in Bogota

    International Nuclear Information System (INIS)

    Ruiz Murcia, Jose Franklln; Pabon Caicedo, Jose Daniel

    2002-01-01

    The following document presents a semi empirical model to calculate concentrations of monoxide of carbon in surface by mobile sources. This model considers three basic components: meteorology, emissions and atmospheric chemistry. Scientifically, the propose model is sustained en the fact that the quality of the air depends of the weather's conditions and the numbers of source that is emitting

  3. Physicochemical modeling of reactive violet 5 dye adsorption on home-made cocoa shell and commercial activated carbons using the statistical physics theory

    Directory of Open Access Journals (Sweden)

    Lotfi Sellaoui

    Full Text Available Two equilibrium models based on statistical physics, i.e., monolayer model with single energy and multilayer model with saturation, were developed and employed to access the steric and energetic aspects in the adsorption of reactive violet 5 dye (RV-5 on cocoa shell activated carbon (AC and commercial activated carbon (CAC, at different temperatures (from 298 to 323 K. The results showed that the multilayer model with saturation was able to represent the adsorption system. This model assumes that the adsorption occurs by a formation of certain number of layers. The n values ranged from 1.10 to 2.98, indicating that the adsorbate molecules interacted in an inclined position on the adsorbent surface and aggregate in solution. The study of the total number of the formed layers (1 + L2 showed that the steric hindrance is the dominant factor. The description of the adsorbate–adsorbent interactions by calculation of the adsorption energy indicated that the process occurred by physisorption in nature, since the values were lower than 40 kJ mol−1. Keywords: RV-5 dye, Activated carbon, Modeling, Aggregation

  4. PFLOTRAN User Manual: A Massively Parallel Reactive Flow and Transport Model for Describing Surface and Subsurface Processes

    Energy Technology Data Exchange (ETDEWEB)

    Lichtner, Peter C. [OFM Research, Redmond, WA (United States); Hammond, Glenn E. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Lu, Chuan [Idaho National Lab. (INL), Idaho Falls, ID (United States); Karra, Satish [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Bisht, Gautam [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Andre, Benjamin [National Center for Atmospheric Research, Boulder, CO (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Mills, Richard [Intel Corporation, Portland, OR (United States); Univ. of Tennessee, Knoxville, TN (United States); Kumar, Jitendra [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

    2015-01-20

    PFLOTRAN solves a system of generally nonlinear partial differential equations describing multi-phase, multicomponent and multiscale reactive flow and transport in porous materials. The code is designed to run on massively parallel computing architectures as well as workstations and laptops (e.g. Hammond et al., 2011). Parallelization is achieved through domain decomposition using the PETSc (Portable Extensible Toolkit for Scientific Computation) libraries for the parallelization framework (Balay et al., 1997). PFLOTRAN has been developed from the ground up for parallel scalability and has been run on up to 218 processor cores with problem sizes up to 2 billion degrees of freedom. Written in object oriented Fortran 90, the code requires the latest compilers compatible with Fortran 2003. At the time of this writing this requires gcc 4.7.x, Intel 12.1.x and PGC compilers. As a requirement of running problems with a large number of degrees of freedom, PFLOTRAN allows reading input data that is too large to fit into memory allotted to a single processor core. The current limitation to the problem size PFLOTRAN can handle is the limitation of the HDF5 file format used for parallel IO to 32 bit integers. Noting that 232 = 4; 294; 967; 296, this gives an estimate of the maximum problem size that can be currently run with PFLOTRAN. Hopefully this limitation will be remedied in the near future.

  5. Atmospheric photochemical reactivity and ozone production at two sites in Hong Kong: Application of a Master Chemical Mechanism-photochemical box model

    Science.gov (United States)

    Ling, Z. H.; Guo, H.; Lam, S. H. M.; Saunders, S. M.; Wang, T.

    2014-09-01

    A photochemical box model incorporating the Master Chemical Mechanism (v3.2), constrained with a full suite of measurements, was developed to investigate the photochemical reactivity of volatile organic compounds at a semirural site (Mount Tai Mo Shan (TMS)) and an urban site (Tsuen Wan (TW)) in Hong Kong. The levels of ozone (O3) and its precursors, and the magnitudes of the reactivity of O3 precursors, revealed significant differences in the photochemistry at the two sites. Simulated peak hydroperoxyl radical (HO2) mixing ratios were similar at TW and TMS (p = 0.05), while the simulated hydroxyl radical (OH) mixing ratios were much higher at TW (p TMS, but at TW, both HCHO and O3 photolyses were found to be major contributors. By contrast, radical-radical reactions governed HOx radical losses at TMS, while at TW, the OH + NO2 reaction was found to dominate in the morning and the radical-radical reactions at noon. Overall, the conversion of NO to NO2 by HO2 dictated the O3 production at the two sites, while O3 destruction was dominated by the OH + NO2 reaction at TW, and at TMS, O3 photolysis and the O3 + HO2 reaction were the major mechanisms. The longer OH chain length at TMS indicated that more O3 was produced for each radical that was generated at this site.

  6. Peripheral blood mononuclear cells from rat model of pleurisy: The effects of hesperidin on ectoenzymes activity, apoptosis, cell cycle and reactive oxygen species production.

    Science.gov (United States)

    Adefegha, Stephen Adeniyi; Leal, Daniela Bitencourt Rosa; Doleski, Pedro Henrique; Ledur, Pauline Christ; Ecker, Assis

    2017-07-01

    The present study investigates the effect of hesperidin; a flavonone commonly found in citrus fruits, on the ectoenzymes (ectonucleotidase and ecto-adenosine deaminase) activity, cell viability, apoptosis, cell cycle arrest and reactive oxygen species production in peripheral blood mononuclear cells (PBMCs) from rat model of pleurisy. Wistar rats were pretreated with either saline or hesperidin (80mg/kg) by oral gavage for 21days and injected intrapleurally with 2% carrageenan or saline on the 22nd day. PBMCs were subsequently prepared after 4h of carrageenan induction. The results revealed that hesperidin may exhibit its anti-inflammatory effects through possible modulation of ectonucleotidase (E-NTPDase) and ecto-adenosine deaminase (E-ADA) activities, reduction of intracellular reactive oxygen species, prevention of DNA damage and modulation of apoptosis as well as activation of cell cycle arrest. This study suggests some possible underlying anti-inflammatory mechanisms of hesperidin on PBMCs in acute inflammatory condition. Furthermore, hesperidin may minimize oxidative injury mediated pleurisy in rat. Copyright © 2017 Elsevier Masson SAS. All rights reserved.

  7. Modeling Np and Pu transport with a surface complexation model and spatially variant sorption capacities: Implications for reactive transport modeling and performance assessments of nuclear waste disposal sites

    Science.gov (United States)

    Glynn, P.D.

    2003-01-01

    One-dimensional (1D) geochemical transport modeling is used to demonstrate the effects of speciation and sorption reactions on the ground-water transport of Np and Pu, two redox-sensitive elements. Earlier 1D simulations (Reardon, 1981) considered the kinetically limited dissolution of calcite and its effect on ion-exchange reactions (involving 90Sr, Ca, Na, Mg and K), and documented the spatial variation of a 90Sr partition coefficient under both transient and steady-state chemical conditions. In contrast, the simulations presented here assume local equilibrium for all reactions, and consider sorption on constant potential, rather than constant charge, surfaces. Reardon's (1981) seminal findings on the spatial and temporal variability of partitioning (of 90Sr) are reexamined and found partially caused by his assumption of a kinetically limited reaction. In the present work, sorption is assumed the predominant retardation process controlling Pu and Np transport, and is simulated using a diffuse-double-layer-surface-complexation (DDLSC) model. Transport simulations consider the infiltration of Np- and Pu-contaminated waters into an initially uncontaminated environment, followed by the cleanup of the resultant contamination with uncontaminated water. Simulations are conducted using different spatial distributions of sorption capacities (with the same total potential sorption capacity, but with different variances and spatial correlation structures). Results obtained differ markedly from those that would be obtained in transport simulations using constant Kd, Langmuir or Freundlich sorption models. When possible, simulation results (breakthrough curves) are fitted to a constant K d advection-dispersion transport model and compared. Functional differences often are great enough that they prevent a meaningful fit of the simulation results with a constant K d (or even a Langmuir or Freundlich) model, even in the case of Np, a weakly sorbed radionuclide under the

  8. The reactive extrusion of thermoplastic polyurethane

    NARCIS (Netherlands)

    Verhoeven, Vincent Wilhelmus Andreas

    2006-01-01

    The objective of this thesis was to increase the understanding of the reactive extrusion of thermoplastic polyurethane. Overall, several issues were identified: • Using a relative simple extrusion model, the reactive extrusion process can be described. This model can be used to further investigate

  9. Adolescent D-amphetamine treatment in a rodent model of ADHD: Pro-cognitive effects in adolescence without an impact on cocaine cue reactivity in adulthood.

    Science.gov (United States)

    Jordan, Chloe J; Taylor, Danielle M; Dwoskin, Linda P; Kantak, Kathleen M

    2016-01-15

    Attention-deficit/hyperactivity disorder (ADHD) is comorbid with cocaine abuse. Whereas initiating ADHD medication in childhood does not alter later cocaine abuse risk, initiating medication during adolescence may increase risk. Preclinical work in the Spontaneously Hypertensive Rat (SHR) model of ADHD found that adolescent methylphenidate increased cocaine self-administration in adulthood, suggesting a need to identify alternatively efficacious medications for teens with ADHD. We examined effects of adolescent d-amphetamine treatment on strategy set shifting performance during adolescence and on cocaine self-administration and reinstatement of cocaine-seeking behavior (cue reactivity) during adulthood in male SHR, Wistar-Kyoto (inbred control), and Wistar (outbred control) rats. During the set shift phase, adolescent SHR needed more trials and had a longer latency to reach criterion, made more regressive errors and trial omissions, and exhibited slower and more variable lever press reaction times. d-Amphetamine improved performance only in SHR by increasing choice accuracy and decreasing errors and latency to criterion. In adulthood, SHR self-administered more cocaine, made more cocaine-seeking responses, and took longer to extinguish lever responding than control strains. Adolescent d-amphetamine did not alter cocaine self-administration in adult rats of any strain, but reduced cocaine seeking during the first of seven reinstatement test sessions in adult SHR. These findings highlight utility of SHR in modeling cognitive dysfunction and comorbid cocaine abuse in ADHD. Unlike methylphenidate, d-amphetamine improved several aspects of flexible learning in adolescent SHR and did not increase cocaine intake or cue reactivity in adult SHR. Thus, adolescent d-amphetamine was superior to methylphenidate in this ADHD model. Copyright © 2015 Elsevier B.V. All rights reserved.

  10. A KDE-Based Random Walk Method for Modeling Reactive Transport With Complex Kinetics in Porous Media

    Science.gov (United States)

    Sole-Mari, Guillem; Fernà ndez-Garcia, Daniel; Rodríguez-Escales, Paula; Sanchez-Vila, Xavier

    2017-11-01

    In recent years, a large body of the literature has been devoted to study reactive transport of solutes in porous media based on pure Lagrangian formulations. Such approaches have also been extended to accommodate second-order bimolecular reactions, in which the reaction rate is proportional to the concentrations of the reactants. Rather, in some cases, chemical reactions involving two reactants follow more complicated rate laws. Some examples are (1) reaction rate laws written in terms of powers of concentrations, (2) redox reactions incorporating a limiting term (e.g., Michaelis-Menten), or (3) any reaction where the activity coefficients vary with the concentration of the reactants, just to name a few. We provide a methodology to account for complex kinetic bimolecular reactions in a fully Lagrangian framework where each particle represents a fraction of the total mass of a specific solute. The method, built as an extension to the second-order case, is based on the concept of optimal Kernel Density Estimator, which allows the concentrations to be written in terms of particle locations, hence transferring the concept of reaction rate to that of particle location distribution. By doing so, we can update the probability of particles reacting without the need to fully reconstruct the concentration maps. The performance and convergence of the method is tested for several illustrative examples that simulate the Advection-Dispersion-Reaction Equation in a 1-D homogeneous column. Finally, a 2-D application example is presented evaluating the need of fully describing non-bilinear chemical kinetics in a randomly heterogeneous porous medium.

  11. Vascular reactivity of mesenteric arteries and veins to endothelin-1 in a murine model of high blood pressure.

    Science.gov (United States)

    Pérez-Rivera, Alex A; Fink, Gregory D; Galligan, James J

    2005-06-01

    We characterized vascular reactivity to endothelin-1 (ET-1) in mesenteric vessels from DOCA-salt hypertensive and SHAM control mice and assessed the effect that endothelial-derived vasodilators have on ET-1-induced vasoconstriction. Changes in the diameter of unpressurized small mesenteric arteries and veins (100- to 300-microm outside diameter) were measured in vitro using computer-assisted video microscopy. Veins were more sensitive than arteries to the contractile effects of ET-1. There was a decrease in arterial maximal responses (E(max)) compared to veins, this effect was larger in DOCA-salt arteries. The selective ET(B) receptor agonist, sarafotoxin 6c (S6c), contracted DOCA-salt and SHAM veins but did not contract arteries. The ET(B) receptor antagonist, BQ-788 (100 nM), but not the ET(A) receptor antagonist, BQ-610 (100 nM), blocked S6c responses. BQ-610 partially inhibited responses to ET-1 in mesenteric veins from DOCA-salt and SHAM mice while BQ-788 did not affect responses to ET-1. Co-administration of both antagonists inhibited responses to ET-1 to a greater extent than BQ-610 alone suggesting a possible functional interaction between ET(A) and ET(B) receptors. Responses to ET-1 in mesenteric arteries were completely inhibited by BQ-610 while BQ-788 did not affect arterial responses. Nitric oxide synthase inhibition potentiated ET-1 responses in veins from SHAM but not DOCA-salt mice. There was a prominent role for ET-mediated nitric oxide release in DOCA-salt but not SHAM arteries. In summary, these studies showed a differential regulation of ET-1 contractile mechanisms between murine mesenteric arteries and veins.

  12. A novel deep reactive ion etched (DRIE) glass micro-model for two-phase flow experiments.

    Science.gov (United States)

    Karadimitriou, N K; Joekar-Niasar, V; Hassanizadeh, S M; Kleingeld, P J; Pyrak-Nolte, L J

    2012-09-21

    In the last few decades, micro-models have become popular experimental tools for two-phase flow studies. In this work, the design and fabrication of an innovative, elongated, glass-etched micro-model with dimensions of 5 × 35 mm(2) and constant depth of 43 microns is described. This is the first time that a micro-model with such depth and dimensions has been etched in glass by using a dry etching technique. The micro-model was visualized by a novel setup that allowed us to monitor and record the distribution of fluids throughout the length of the micro-model continuously. Quasi-static drainage experiments were conducted in order to obtain equilibrium data points that relate capillary pressure to phase saturation. By measuring the flow rate of water through the flow network for known pressure gradients, the intrinsic permeability of the micro-model's flow network was also calculated. The experimental results were used to calibrate a pore-network model and test its validity. Finally, we show that glass-etched micro-models can be valuable tools in single and/or multi-phase flow studies and their applications.

  13. PLUVIUS: a generalized one-dimensional model of reactive pollutant behavior, including dry deposition, precipitation formation, and wet removal. Second edition

    Energy Technology Data Exchange (ETDEWEB)

    Easter, R.C.; Hales, J.M.

    1984-11-01

    This report is a second-edition user's manual for the PLUVIUS reactive-storm model. The PLUVIUS code simulates the formation of storm systems of a variety of types, and characterizes the behavior of air pollutants as they flow through, react within, and are scavenged by the storms. The computer code supplied with this report is known as PLUVIUS MOD 5.0, and is a substantial improvement over the MOD 3.1 version given in the original user's manual. Example applications of MOD 5.0 are given in the report to facilitate rapid application of the code for a variety of specific uses. 22 references, 7 figures, 48 tables.

  14. Combining water-rock interaction experiments with reaction path and reactive transport modelling to predict reservoir rock evolution in an enhanced geothermal system

    Science.gov (United States)

    Kuesters, Tim; Mueller, Thomas; Renner, Joerg

    2016-04-01

    Reliably predicting the evolution of mechanical and chemical properties of reservoir rocks is crucial for efficient exploitation of enhanced geothermal systems (EGS). For example, dissolution and precipitation of individual rock forming minerals often result in significant volume changes, affecting the hydraulic rock properties and chemical composition of fluid and solid phases. Reactive transport models are typically used to evaluate and predict the effect of the internal feedback of these processes. However, a quantitative evaluation of chemo-mechanical interaction in polycrystalline environments is elusive due to poorly constrained kinetic data of complex mineral reactions. In addition, experimentally derived reaction rates are generally faster than reaction rates determined from natural systems, likely a consequence of the experimental design: a) determining the rate of a single process only, e.g. the dissolution of a mineral, and b) using powdered sample materials and thus providing an unrealistically high reaction surface and at the same time eliminating the restrictions on element transport faced in-situ for fairly dense rocks. In reality, multiple reactions are coupled during the alteration of a polymineralic rocks in the presence of a fluid and the rate determining process of the overall reactions is often difficult to identify. We present results of bulk rock-water interaction experiments quantifying alteration reactions between pure water and a granodiorite sample. The rock sample was chosen for its homogenous texture, small and uniform grain size (˜0.5 mm in diameter), and absence of pre-existing alteration features. The primary minerals are plagioclase (plg - 58 vol.%), quartz (qtz - 21 vol.%), K-feldspar (Kfs - 17 vol.%), biotite (bio - 3 vol.%) and white mica (wm - 1 vol.%). Three sets of batch experiments were conducted at 200 ° C to evaluate the effect of reactive surface area and different fluid path ways using (I) powders of the bulk rock with

  15. Evidence for novel tomato seed allergens: IgE-reactive legumin and vicilin proteins identified by multidimensional protein fractionation-mass spectrometry and in silico epitope modeling.

    Science.gov (United States)

    Bässler, Olivia Y; Weiss, Julia; Wienkoop, Stefanie; Lehmann, Karola; Scheler, Christian; Dölle, Sabine; Schwarz, Dietmar; Franken, Philipp; George, Eckhard; Worm, Margitta; Weckwerth, Wolfram

    2009-03-01

    Tomato fruit and seed allergens were detected by IgE-immunoblotting using sera from 18 adult tomato-sensitized patients selected based on a positive history skin prick test (SPT) and specific Immunglobulin (Ig) E-levels. Isolated tomato seed total protein showed high SPT activity comparable or even higher than tomato fruit protein. For the molecular characterization of tomato seed allergens, a multidimensional protein fractionation strategy and LC-MS/MS was used. Two legumin- and vicilin-proteins were purified and showed strong IgE-reactivity in immunoblots. Individual patient sera exhibited varying IgE-sensitivity against the purified proteins. In silico structural modeling indicates high homology between epitopes of known walnut allergens and the detected IgE-crossreactive tomato proteins.

  16. Using laboratory flow experiments and reactive chemical transport modeling for designing waterflooding of the Agua Fria Reservoir, Poza Rica-Altamira Field, Mexico

    Energy Technology Data Exchange (ETDEWEB)

    Birkle, P.; Pruess, K.; Xu, T.; Figueroa, R.A. Hernandez; Lopez, M. Diaz; Lopez, E. Contreras

    2008-10-01

    Waterflooding for enhanced oil recovery requires that injected waters must be chemically compatible with connate reservoir waters, in order to avoid mineral dissolution-and-precipitation cycles that could seriously degrade formation permeability and injectivity. Formation plugging is a concern especially in reservoirs with a large content of carbonates, such as calcite and dolomite, as such minerals typically react rapidly with an aqueous phase, and have strongly temperature-dependent solubility. Clay swelling can also pose problems. During a preliminary waterflooding pilot project, the Poza Rica-Altamira oil field, bordering the Gulf coast in the eastern part of Mexico, experienced injectivity loss after five months of reinjection of formation waters into well AF-847 in 1999. Acidizing with HCl restored injectivity. We report on laboratory experiments and reactive chemistry modeling studies that were undertaken in preparation for long-term waterflooding at Agua Frma. Using analogous core plugs obtained from the same reservoir interval, laboratory coreflood experiments were conducted to examine sensitivity of mineral dissolution and precipitation effects to water composition. Native reservoir water, chemically altered waters, and distilled water were used, and temporal changes in core permeability, mineral abundances and aqueous concentrations of solutes were monitored. The experiments were simulated with the multi-phase, nonisothermal reactive transport code TOUGHREACT, and reasonable to good agreement was obtained for changes in solute concentrations. Clay swelling caused an additional impact on permeability behavior during coreflood experiments, whereas the modeled permeability depends exclusively on chemical processes. TOUGHREACT was then used for reservoir-scale simulation of injecting ambient-temperature water (30 C, 86 F) into a reservoir with initial temperature of 80 C (176 F). Untreated native reservoir water was found to cause serious porosity and

  17. 1D Thermal-Hydraulic-Chemical (THC) Reactive transport modeling for deep geothermal systems: A case study of Groß Schönebeck reservoir, Germany

    Science.gov (United States)

    Driba, D. L.; De Lucia, M.; Peiffer, S.

    2014-12-01

    Fluid-rock interactions in geothermal reservoirs are driven by the state of disequilibrium that persists among solid and solutes due to changing temperature and pressure. During operation of enhanced geothermal systems, injection of cooled water back into the reservoir disturbs the initial thermodynamic equilibrium between the reservoir and its geothermal fluid, which may induce modifications in permeability through changes in porosity and pore space geometry, consequently bringing about several impairments to the overall system.Modeling of fluid-rock interactions induced by injection of cold brine into Groß Schönebeck geothermal reservoir system situated in the Rotliegend sandstone at 4200m depth have been done by coupling geochemical modeling Code Phreeqc with OpenGeoSys. Through batch modeling the re-evaluation of the measured hydrochemical composition of the brine has been done using Quintessa databases, the results from the calculation indicate that a mineral phases comprising of K-feldspar, hematite, Barite, Calcite and Dolomite was found to match the hypothesis of equilibrium with the formation fluid, Reducing conditions are presumed in the model (pe = -3.5) in order to match the amount of observed dissolved Fe and thus considered as initial state for the reactive transport modeling. based on a measured composition of formation fluids and the predominant mineralogical assemblage of the host rock, a preliminary 1D Reactive transport modeling (RTM) was run with total time set to 30 years; results obtained for the initial simulation revealed that during this period, no significant change is evident for K-feldspar. Furthermore, the precipitation of calcite along the flow path in the brine results in a drop of pH from 6.2 to a value of 5.2 noticed over the simulated period. The circulation of cooled fluid in the reservoir is predicted to affect the temperature of the reservoir within the first 100 -150m from the injection well. Examination of porosity change in

  18. Comparison of performance of partial prestressed beam-column subassemblages made of reactive powder concrete and normal concrete materials using finite element models

    Science.gov (United States)

    Nurjannah, S. A.; Budiono, B.; Imran, I.; Sugiri, S.

    2016-04-01

    Research on concrete material continues in several countries and had produced a concrete type of Ultra High Performance Concrete (UHPC) which has a better compressive strength, tensile strength, flexural strength, modulus of elasticity, and durability than normal concrete (NC) namely Reactive Powder Concrete (RPC). Researches on structures using RPC material showed that the RPC structures had a better performance than the NC structures in resisting gravity and lateral cyclic loads. In this study, an experiment was conducted to apply combination of constant axial and lateral cyclic loads to a prototype of RPC interior partial prestressed beam-column subassemblage (prototype of BCS-RPC) with a value of Partial Prestressed Ratio (PPR) of 31.72% on the beam. The test results were compared with finite element model of beam-column subassemblage made of RPC by PPR of 31.72% (BCS-RPC-31.72). Furthermore, there was BCS-RPC modeling with PPR of 21.39% (BCS-RPC-21.39) and beam-column subassemblages made of NC materials modeling with a value of PPR at 21.09% (BCS-NC-21.09) and 32.02% (BCS-NC-32.02). The purpose of this study was to determine the performance of the BCS-RPC models compared to the performance of the BCS-NC models with PPR values below and above 25%, which is the maximum limit of permitted PPR. The results showed that all models of BCS-RPC had a better performance than all models of BCS-NC and the BCS-RPC model with PPR above 25% still behaved ductile and was able to dissipate energy well.

  19. Three-dimensional, time-dependent modeling of neutral gas diffusion in a nonuniform, chemically reactive atmosphere

    International Nuclear Information System (INIS)

    Bernhardt, P.A.

    1979-01-01

    A time-varying model of neutral gas expansion in a nonuniform environment is developed. The model includes diffusion in a multicomponent atmosphere, chemical reactions between the diffusing gases and the atmosphere, thermal diffusion effects, and transport due to altitude-dependent winds. The three-dimensional diffusion equation governing the neutral gas flow is solved numerically using Fourier transform and finite difference techniques. Examples of H 2 , OH, and CO 2 diffusion illustrate the effects of chemical reactions and wind shears on the neutral expansion. The model may be applied to chemical releases which produce ionospheric depletions or luminescent trails

  20. Hydro-mechanical model of a reactivated paleo-salt karst system in the Lisan area, Jordan

    Science.gov (United States)

    Closson, Damien; Abou Karaki, Najib

    2015-04-01

    The Dead Sea is a pull-apart basin forming a terminal lake (-429 m) located over the Jordan - Dead Sea transform fault. The slope of the fresh/saline interface is ten times shallower than observed near the ocean because salinity is ten times greater than in the average sea water. Underground lateral extension is acting as a high density layer over which groundwater is in hydrostatic equilibrium. Since the 1960s, a slice of brine 0.033 km x 77 km x 16.5 km vanished due to water resources over-exploitation in the catchment area. Monitoring of wells in the Dead Sea zone indicated that the water table does not drop at the same pace as the lake. The head difference is increasing with time. Groundwater moves so rapidly towards the lake to compensate for the imbalance provoking the proliferation of sinkholes, subsidence, and landslides. Since the 1980s, the emerged spaces have been covered by industrial and touristic infrastructures. Such a dynamic system provides a test bed to study an Early Warning System to help minimizing geo-hazards effects. The reactivation of a paleo-channel located below a US 48 M salt evaporation pond of the Arab Potash Company, Lisan peninsula, provides an illustrative case-study. Sinkholes lineaments whose orientations fit with the main structural directions highlight the role of conduit played by faults and fractures. Rapid underground water circulation explains the appearance of tamarisk in unexpected places. Time series analysis of high and very high resolution visible/radar satellite images acquired from the 1970s and on indicated major changes in the landscape. This work underlines the need of very carefully analyzing all available data sources acquired prior to and during the recession of the lake level before the development of human activities along the coast. This work is supported by the Arab Potash Company. Thanks are due to H.E. Eng. Jaman Sarayreh, Chairman of the Arab Potash Company, and to Dr Dureid Mahasneh et Mr. Bisher

  1. Endogenous reactive oxygen species cause astrocyte defects and neuronal dysfunctions in the hippocampus: a new model for aging brain.

    Science.gov (United States)

    Ishii, Takamasa; Takanashi, Yumi; Sugita, Koichi; Miyazawa, Masaki; Yanagihara, Rintaro; Yasuda, Kayo; Onouchi, Hiromi; Kawabe, Noboru; Nakata, Munehiro; Yamamoto, Yorihiro; Hartman, Phil S; Ishii, Naoaki

    2017-02-01

    The etiology of astrocyte dysfunction is not well understood even though neuronal defects have been extensively studied in a variety of neuronal degenerative diseases. Astrocyte defects could be triggered by the oxidative stress that occurs during physiological aging. Here, we provide evidence that intracellular or mitochondrial reactive oxygen species (ROS) at physiological levels can cause hippocampal (neuronal) dysfunctions. Specifically, we demonstrate that astrocyte defects occur in the hippocampal area of middle-aged Tet-mev-1 mice with the SDHC V69E mutation. These mice are characterized by chronic oxidative stress. Even though both young adult and middle-aged Tet-mev-1 mice overproduced MitoSOX Red-detectable mitochondrial ROS compared to age-matched wild-type C57BL/6J mice, only young adult Tet-mev-1 mice upregulated manganese and copper/zinc superoxide dismutase (Mn- and Cu/Zn-SODs) activities to eliminate the MitoSOX Red-detectable mitochondrial ROS. In contrast, middle-aged Tet-mev-1 mice accumulated both MitoSOX Red-detectable mitochondrial ROS and CM-H 2 DCFDA-detectable intracellular ROS. These ROS levels appeared to be in the physiological range as shown by normal thiol and glutathione disulfide/glutathione concentrations in both young adult and middle-aged Tet-mev-1 mice relative to age-matched wild-type C57BL/6J mice. Furthermore, only middle-aged Tet-mev-1 mice showed JNK/SAPK activation and Ca 2+ overload, particularly in astrocytes. This led to decreasing levels of glial fibrillary acidic protein and S100β in the hippocampal area. Significantly, there were no pathological features such as apoptosis, amyloidosis, and lactic acidosis in neurons and astrocytes. Our findings suggest that the age-dependent physiologically relevant chronic oxidative stress caused astrocyte defects in mice with impaired mitochondrial electron transport chain functionality. © 2016 The Authors. Aging Cell published by the Anatomical Society and John Wiley & Sons Ltd.

  2. Reactive perforating collagenosis

    Directory of Open Access Journals (Sweden)

    Yadav Mukesh

    2009-01-01

    Full Text Available Reactive perforating collagenosis is a rare cutaneous disorder of unknown etiology. We hereby describe a case of acquired reactive perforating collagenosis in a patient of diabetes and chronic renal failure.

  3. Reactivity on the Web

    OpenAIRE

    Bailey, James; Bry, François; Eckert, Michael; Patrânjan, Paula Lavinia

    2005-01-01

    Reactivity, the ability to detect simple and composite events and respond in a timely manner, is an essential requirement in many present-day information systems. With the emergence of new, dynamic Web applications, reactivity on the Web is receiving increasing attention. Reactive Web-based systems need to detect and react not only to simple events but also to complex, real-life situations. This paper introduces XChange, a language for programming reactive behaviour on the Web,...

  4. Infection in a rat model reactivates attenuated virulence after long-term axenic culture of Acanthamoeba spp

    Directory of Open Access Journals (Sweden)

    Carolina De Marco Verissimo

    2013-11-01

    Full Text Available Prolonged culturing of many microorganisms leads to the loss of virulence and a reduction of their infective capacity. However, little is known about the changes in the pathogenic strains of Acanthamoeba after long culture periods. Our study evaluated the effect of prolonged culturing on the invasiveness of different isolates of Acanthamoeba in an in vivo rat model. ATCC strains of Acanthamoeba, isolates from the environment and clinical cases were evaluated. The in vivo model was effective in establishing the infection and differentiating the pathogenicity of the isolates and re-isolates. The amoebae cultured in the laboratory for long periods were less virulent than those that were recently isolated, confirming the importance of passing Acanthamoeba strains in animal models.

  5. Detailed characterization and preliminary adsorption model for materials for an intermediate-scale reactive-transport experiment

    International Nuclear Information System (INIS)

    Ward, D.B.; Bryan, C.R.; Siegel, M.D.

    1994-01-01

    An intermediate-scale transport-model experiment, involving the migration of fluid and tracers (Li, Br, Ni) through a 6-m-high x 3-m-diameter caisson filled with Wedron 510 sand, is being carried out for the Yucca Mountain Site Characterization Project. The surface chemistry of the sand has been studied and a preliminary surface-complexation model of Ni adsorption has been formulated for use in transport calculations. XPS and leaching studies suggest that the surface of the quartz sand is partially covered by thin layers of Fe-oxyhydroxide and Ca-Mg carbonate and by flakes of kaolinite. Ni adsorption by the sand is strongly pH-dependent, showing no adsorption at pH 5 and near-total adsorption at pH 7. Ni adsorption edges for goethite and quartz, two components of the sand were also measured. Ni adsorption on pure quartz is only moderately pH-dependent and differs in shape and location from that of the sand, whereas Ni adsorption by goethite is strongly pH-dependent. A triple-layer surface-complexation model developed for goethite provides a good fit to the Ni-adsorption curve of the sand. Based on this model, the apparent surface area of the Fe-oxyhydroxide coating is estimated to be ∼560 m 2 /g, compatible with its occurrence as amorphous Fe-oxyhydroxide. Potentiometric titrations on the sand also differ from those of pure quartz and suggest that the effective surface area of the sand may be significantly greater than that measured by N 2 -BET gas adsorption. Attempts to model the adsorption characteristics of the bulk sand in terms of the properties of pure end member components suggest that much of the sand surface is inert. Although the exact mechanisms of Ni adsorption remain ambiguous, this preliminary adsorption model provides an initial set of parameters that can be used in transport calculations

  6. Reactive transport modeling of dissolved organic matter and iron in the Bengal Basin and Mahomet Bedrock Valley aquifers

    Science.gov (United States)

    Mladenov, N.; Kulkarni, H. V.; Steward, D. R.; Datta, S.

    2016-12-01

    Despite their different geography, geology and hydrology, Bengal Basin (BB) and Mahomet Bedrock Valley (MBV) aquifers have some key processes in common that mobilize arsenic (As) into groundwater. Groundwater flow, transport of sedimentary labile carbon and dissolved organic matter (DOM) through a multi-layer aquifer system, and microbial interactions together play an important role in the discontinuous As distribution. This study characterized and compared the DOM in high and low As groundwaters in BB and MBV aquifers and developed refined hydrogeological flow models for each of the aquifers. Fluorescence indices suggested substantially more humified and decomposed DOM character in high As (>50 ppb) zones than in low As (<50 ppb) zones in both aquifers. Modeling results indicate North-West to South-East flow with velocity of 7.2 cm/day for the BB aquifer and South-East to North-West with velocity of 35 cm/day for the MBV aquifer. A transport model including advection, dispersion, sorption and reaction was developed to understand the distribution of dissolved iron (Fe) in domains. A modified Monod rate law was used to simulate acetotrophic Fe reduction influenced by the presence of humic-like DOM, based on experimental data. The model produced a Fe2+ distribution, which was similar to that observed in high and low As sites in the BB aquifer. Meanwhile, in the MBV aquifer model, the dispersion of Fe2+ was found to be lower due to higher hydraulic gradient. Model results further indicated that in 30 years these processes would mobilize Fe2+ up to 1.4 km and 5 km in BB and MBV aquifers, respectively. While the quality of DOM in the two aquifers showed similarities, diverse flow and transport conditions may result in more localized and widespread distributions of Fe2+ and As in the BB and MBV aquifers respectively.

  7. Closing the Loop by Combining UASB Reactor and Reactive Bed Filetr Technology for wastewater Treatment : Modelling and Practical Approaches

    OpenAIRE

    Rodríguez-Gómez, Raúl

    2016-01-01

    A laboratory-scale upflow anaerobic sludge blanket (UASB) reactor followed by a packed bed reactor (PBR) filled with Sorbulite® in the lower part and Polonite® in the upper part was used to treat household wastewater in a 50-week experiment. A model was developed to describe the performance of the UASB reactor, including mass transfer through the film around anaerobic granules, intra-particle diffusion and bioconversion of the substrate. In a second model, a numerical expression describing th...

  8. Proposal of a numerical modeling of reactive flows in combustion chambers of turbojet engines; Proposition d`une modelisation numerique des ecoulements reactifs dans les foyers de turboreacteurs

    Energy Technology Data Exchange (ETDEWEB)

    Ravet, F. [Rouen Univ., 76 - Mont-Saint-Aignan (France)]|[SNECMA, 77 - Moissy-Cramayel (France); Baudoin, Ch.; Schultz, J.L. [SNECMA, 77 - Moissy-Cramayel (France)

    1996-12-31

    Simplifying hypotheses are required when combustion and aerodynamic phenomena are considered simultaneously. In this paper, a turbulent combustion model is proposed, in which the combustion chemistry is reduced to a single reaction. In this way, only two variables are needed to describe the problem and combustion can be characterized by the consumption of one of the two reactive species. In a first step, the instantaneous consumption rate is obtained using the Lagrangian form of the mass fraction equation of the species under consideration, and by considering the equilibrium state only. This state is determined in order to preserve the consistency with results that should be obtained using a complete kinetics scheme. In a second step, the average rate is determined using the instantaneous consumption term and a probabilistic density function. This model was tested on various configurations and in particular on an experimental main chamber and on a reheating chamber. Results indicate that this model could be used to predict temperature levels inside these combustion chambers. Other applications, like the prediction of pollutant species emission can be considered. (J.S.) 12 refs.

  9. Modelling of Effects of Operating Conditions and Coal Reactivity on Temperature of Burning Particles in Fluidized Bed Combustion

    Czech Academy of Sciences Publication Activity Database

    Svoboda, Karel; Hartman, Miloslav; Pohořelý, Michael; Trnka, Otakar

    2004-01-01

    Roč. 1, č. 2 (2004), s. 261-274 ISSN 1211-1910 R&D Projects: GA AV ČR IAA4072201; GA AV ČR IAA4072001 Institutional research plan: CEZ:AV0Z4072921 Keywords : fluidized bed combustion * char temperature * modelling Subject RIV: DI - Air Pollution ; Quality

  10. Laboratory Studies of the Reactive Chemistry and Changing CCN Properties of Secondary Organic Aerosol, Including Model Development

    Energy Technology Data Exchange (ETDEWEB)

    Scot Martin

    2013-01-31

    The chemical evolution of secondary-organic-aerosol (SOA) particles and how this evolution alters their cloud-nucleating properties were studied. Simplified forms of full Koehler theory were targeted, specifically forms that contain only those aspects essential to describing the laboratory observations, because of the requirement to minimize computational burden for use in integrated climate and chemistry models. The associated data analysis and interpretation have therefore focused on model development in the framework of modified kappa-Koehler theory. Kappa is a single parameter describing effective hygroscopicity, grouping together several separate physicochemical parameters (e.g., molar volume, surface tension, and van't Hoff factor) that otherwise must be tracked and evaluated in an iterative full-Koehler equation in a large-scale model. A major finding of the project was that secondary organic materials produced by the oxidation of a range of biogenic volatile organic compounds for diverse conditions have kappa values bracketed in the range of 0.10 +/- 0.05. In these same experiments, somewhat incongruently there was significant chemical variation in the secondary organic material, especially oxidation state, as was indicated by changes in the particle mass spectra. Taken together, these findings then support the use of kappa as a simplified yet accurate general parameter to represent the CCN activation of secondary organic material in large-scale atmospheric and climate models, thereby greatly reducing the computational burden while simultaneously including the most recent mechanistic findings of laboratory studies.

  11. Euphorbia Kansui Reactivates Latent HIV.

    Science.gov (United States)

    Cary, Daniele C; Fujinaga, Koh; Peterlin, B Matija

    2016-01-01

    While highly active anti-retroviral therapy has greatly improved the lives of HIV infected individuals, these treatments are unable to eradicate the virus. Current approaches to reactivate the virus have been limited by toxicity, lack of an orally available therapy, and limited responses in primary CD4+ T cells and in clinical trials. The PKC agonist ingenol, purified from Euphorbia plants, is a potent T cell activator and reactivates latent HIV. Euphorbia kansui itself has been used for centuries in traditional Chinese medicine to treat ascites, fluid retention, and cancer. We demonstrate that an extract of this plant, Euphorbia kansui, is capable of recapitulating T cell activation induced by the purified ingenol. Indeed, Euphorbia kansui induced expression of the early T cell activation marker CD69 and P-TEFb in a dose-dependent manner. Furthermore, Euphorbia kansui reactivated latent HIV in a CD4+ T cell model of latency and in HIV+ HAART suppressed PBMC. When combined with the other latency reversing agents, the effective dose of Euphorbia kansui required to reactive HIV was reduced 10-fold and resulted in synergistic reactivation of latent HIV. We conclude that Euphorbia Euphorbia kansui reactivates latent HIV and activates CD4+ T cells. When used in combination with a latency reversing agent, the effective dose of Euphorbia kansui is reduced; which suggests its application as a combination strategy to reactivate latent HIV while limiting the toxicity due to global T cell activation. As a natural product, which has been used in traditional medicine for thousands of years, Euphorbia kansui is attractive as a potential treatment strategy, particularly in resource poor countries with limited treatment options. Further clinical testing will be required to determine its safety with current anti-retroviral therapies.

  12. Euphorbia Kansui Reactivates Latent HIV.

    Directory of Open Access Journals (Sweden)

    Daniele C Cary

    Full Text Available While highly active anti-retroviral therapy has greatly improved the lives of HIV infected individuals, these treatments are unable to eradicate the virus. Current approaches to reactivate the virus have been limited by toxicity, lack of an orally available therapy, and limited responses in primary CD4+ T cells and in clinical trials. The PKC agonist ingenol, purified from Euphorbia plants, is a potent T cell activator and reactivates latent HIV. Euphorbia kansui itself has been used for centuries in traditional Chinese medicine to treat ascites, fluid retention, and cancer. We demonstrate that an extract of this plant, Euphorbia kansui, is capable of recapitulating T cell activation induced by the purified ingenol. Indeed, Euphorbia kansui induced expression of the early T cell activation marker CD69 and P-TEFb in a dose-dependent manner. Furthermore, Euphorbia kansui reactivated latent HIV in a CD4+ T cell model of latency and in HIV+ HAART suppressed PBMC. When combined with the other latency reversing agents, the effective dose of Euphorbia kansui required to reactive HIV was reduced 10-fold and resulted in synergistic reactivation of latent HIV. We conclude that Euphorbia Euphorbia kansui reactivates latent HIV and activates CD4+ T cells. When used in combination with a latency reversing agent, the effective dose of Euphorbia kansui is reduced; which suggests its application as a combination strategy to reactivate latent HIV while limiting the toxicity due to global T cell activation. As a natural product, which has been used in traditional medicine for thousands of years, Euphorbia kansui is attractive as a potential treatment strategy, particularly in resource poor countries with limited treatment options. Further clinical testing will be required to determine its safety with current anti-retroviral therapies.

  13. Formation of reactive aldehydes (MDA, HHE, HNE) during the digestion of cod liver oil: comparison of human and porcine in vitro digestion models.

    Science.gov (United States)

    Tullberg, Cecilia; Larsson, Karin; Carlsson, Nils-Gunnar; Comi, Irene; Scheers, Nathalie; Vegarud, Gerd; Undeland, Ingrid

    2016-03-01

    In this work, we investigated lipid oxidation of cod liver oil during gastrointestinal (GI) digestion using two types of in vitro digestion models. In the first type of model, we used human GI juices, while we used digestive enzymes and bile from porcine origin in the second type of model. Human and porcine models were matched with respect to factors important for lipolysis, using a standardized digestion protocol. The digests were analysed for reactive oxidation products: malondialdehyde (MDA), 4-hydroxy-trans-2-nonenal (HNE), and 4-hydroxy-trans-2-hexenal (HHE) by liquid chromatography/atmospheric pressure chemical ionization-mass spectrometry (LC/APCI-MS), and for free fatty acids (FFA) obtained during the digestion by gas chromatography-mass spectrometry (GC-MS). The formation of the oxidation products MDA, HHE, and HNE was low during the gastric digestion, however, it increased during the duodenal digestion. The formation of the oxidation products reached higher levels when digestive juices of human origin were used (60 μM of MDA, 0.96 μM of HHE, and 1.6 μM of HNE) compared to when using enzymes and bile of porcine origin (9.8, and 0.36 μM of MDA; 0.16, and 0.026 μM of HHE; 0.23, and 0.005 μM of HNE, respectively, in porcine models I and II). In all models, FFA release was only detected during the intestinal step, and reached up to 31% of total fatty acids (FA). The findings in this work may be of importance when designing oxidation oriented lipid digestion studies.

  14. System-Scale Model of Aquifer, Vadose Zone, and River Interactions for the Hanford 300 Area - Application to Uranium Reactive Transport

    Energy Technology Data Exchange (ETDEWEB)

    Rockhold, Mark L.; Bacon, Diana H.; Freedman, Vicky L.; Parker, Kyle R.; Waichler, Scott R.; Williams, Mark D.

    2013-10-01

    This report represents a synthesis and integration of basic and applied research into a system-scale model of the Hanford 300 Area groundwater uranium plume, supported by the U.S. Department of Energy’s Richland Operations (DOE-RL) office. The report integrates research findings and data from DOE Office of Science (DOE-SC), Office of Environmental Management (DOE-EM), and DOE-RL projects, and from the site remediation and closure contractor, Washington Closure Hanford, LLC (WCH). The three-dimensional, system-scale model addresses water flow and reactive transport of uranium for the coupled vadose zone, unconfined aquifer, and Columbia River shoreline of the Hanford 300 Area. The system-scale model of the 300 Area was developed to be a decision-support tool to evaluate processes of the total system affecting the groundwater uranium plume. The model can also be used to address “what if” questions regarding different remediation endpoints, and to assist in design and evaluation of field remediation efforts. For example, the proposed cleanup plan for the Hanford 300 Area includes removal, treatment, and disposal of contaminated sediments from known waste sites, enhanced attenuation of uranium hot spots in the vadose and periodically rewetted zone, and continued monitoring of groundwater with institutional controls. Illustrative simulations of polyphosphate infiltration were performed to demonstrate the ability of the system-scale model to address these types of questions. The use of this model in conjunction with continued field monitoring is expected to provide a rigorous basis for developing operational strategies for field remediation and for defining defensible remediation endpoints.

  15. Development of a three dimensional homogeneous calculation model for the BFS-62 critical experiment. Preparation of adjusted equivalent measured values for sodium void reactivity values. Final report

    International Nuclear Information System (INIS)

    Manturov, G.; Semenov, M.; Seregin, A.; Lykova, L.

    2004-01-01

    The BFS-62 critical experiments are currently used as 'benchmark' for verification of IPPE codes and nuclear data, which have been used in the study of loading a significant amount of Pu in fast reactors. The BFS-62 experiments have been performed at BFS-2 critical facility of IPPE (Obninsk). The experimental program has been arranged in such a way that the effect of replacement of uranium dioxied blanket by the steel reflector as well as the effect of replacing UOX by MOX on the main characteristics of the reactor model was studied. Wide experimental program, including measurements of the criticality-keff, spectral indices, radial and axial fission rate distributions, control rod mock-up worth, sodium void reactivity effect SVRE and some other important nuclear physics parameters, was fulfilled in the core. Series of 4 BFS-62 critical assemblies have been designed for studying the changes in BN-600 reactor physics from existing state to hybrid core. All the assemblies are modeling the reactor state prior to refueling, i.e. with all control rod mock-ups withdrawn from the core. The following items are chosen for the analysis in this report: Description of the critical assembly BFS-62-3A as the 3rd assembly in a series of 4 BFS critical assemblies studying BN-600 reactor with MOX-UOX hybrid zone and steel reflector; Development of a 3D homogeneous calculation model for the BFS-62-3A critical experiment as the mock-up of BN-600 reactor with hybrid zone and steel reflector; Evaluation of measured nuclear physics parameters keff and SVRE (sodium void reactivity effect); Preparation of adjusted equivalent measured values for keff and SVRE. Main series of calculations are performed using 3D HEX-Z diffusion code TRIGEX in 26 groups, with the ABBN-93 cross-section set. In addition, precise calculations are made, in 299 groups and Ps-approximation in scattering, by Monte-Carlo code MMKKENO and discrete ordinate code TWODANT. All calculations are based on the common system

  16. Digital reactivity meter for NPP Krsko

    International Nuclear Information System (INIS)

    Glumac, B.; Vidmar, M.; Ravnik, M.

    1984-01-01

    Digital or analog reactivity meter is needed in order to perform the necessary low power physics tests after core reload in a nuclear power plant. Nuclear power plant Krsko ordered the construction of such digital reactivity meter on the basis of 'mikro-m' modular computer system that has been developed by IJS. Input signal sampling model as well as realtime reactivity calculation on the basis of the reactor inverse kinetic equation have also been developed by IJS. This digital reactivity meter has already been used to perform the start-up tests in NPP Krsko following first reload in fall of 1983. (author)

  17. A heuristic model for planning problem solution of reactive in electric power systems; Um modelo heuristico para solucao do problema de planejamento de reativos em sistemas de energia eletrica

    Energy Technology Data Exchange (ETDEWEB)

    Mantovani, Jose Roberto Sanches

    1995-02-01

    This work introduces a model to solve the planning problem of reactive in electric power systems. The proposed method uses mixed integer linear programming and is solved using implicit enumeration (binary search). The special heuristics to reduce candidates' initial set and to obtain discreet solutions are adopted. They were going accomplished two algorithm implementations, one sequential and other parallel. The implementation parallel uses an asynchronous programming model and is adjusted for distributed memory computer. Defined a bars candidates set for the new reactive sources allocation, the developed program supplies the location and the reactive sources magnitude that must be allocated in the system, considering safety and operation restrictions. The implementation parallel performance is evaluated for three real systems of 309, 725 and 810 bars. The results for the test systems IEEE30 and IEEE118, and the three real systems used in the implementation parallel evaluation are also presented.

  18. Modelling and mapping long-term risks due to reactive nitrogen effects: An overview of LRTAP convention activities

    International Nuclear Information System (INIS)

    Spranger, T.; Hettelingh, J.-P.; Slootweg, J.; Posch, M.

    2008-01-01

    Long-range transboundary air pollution has caused severe environmental effects in Europe. European air pollution abatement policy, in the framework of the UNECE Convention on Long-range Transboundary Air Pollution (LRTAP Convention) and the European Union Clean Air for Europe (CAFE) programme, has used critical loads and their exceedances by atmospheric deposition to design emission abatement targets and strategies. The LRTAP Convention International Cooperative Programme on Modelling and Mapping Critical Loads and Levels and Air Pollution Effects, Risks and Trends (ICP M and M) generates European critical loads datasets to enable this work. Developing dynamic nitrogen flux models and using them for a prognosis and assessment of nitrogen effects remains a challenge. Further research is needed on links between nitrogen deposition effects, climate change, and biodiversity. - Sustainable targets for European air pollution abatement policy are defined using critical loads in an effects-based approach

  19. A Yield Strength Model and Thoughts on an Ignition Criterion for a Reactive PTFE-Aluminum Composite

    Science.gov (United States)

    2008-08-01

    original cylinder. The conical surface shown in Figure 2 displays evidence of ductile flow, and its blackened regions suggest ignition. On the basis of...this specimen, we developed a shear localization hypothesis and adopted a metals -like approach to modeling mechanical properties of PTFE-Al, i.e., an...to the phenomenon of shear localization such as occurs in certain metals . The material is locally unable to equilibrate its load. Additional plastic

  20. A combined chemical, spectroscopic and ab initio modelling approach to surface reactivity: application to the retention of anions by siderite

    International Nuclear Information System (INIS)

    Badaut, V.; Schlegel, M.; Zeller, Ph.; Moutiers, G.

    2010-01-01

    79 Selenium may be one of the few radioelements possibly migrating out of nuclear geological repositories. Selenium may yet be retain this Se, but the possible interactions between Se and siderite are yet poorly known. In this work, the interactions between selenium oxi-anions - selenate and selenite - and siderite were investigated. Solution experiments have showed that dissolved selenite (≤ 10 -3 M) is quantitatively immobilized by siderite (75 g/L) after 48 h of reaction time, when selenate is only partly immobilized after 10 days. In the selenite case, XAS showed that immobilized selenium is initially present as Se(IV) probably sorbed on siderite surface. After 10 days of reaction, selenite ions are quantitatively reduced and form poorly crystalline elementary selenium. On the other hand, selenate retained b y siderite does not appear to be significantly reduced over the probed timescale (10 days). To better understand the mechanism of selenite reduction by siderite, the properties of bulk and perfect surfaces of siderite were modelled using DFT. The properties of the valence electrons could be correctly described only if the symmetry of the fundamental state electronic density is lower than the experimental crystallographic symmetry. We we modelled the retention of simple molecules as O 2 or H 2 O on siderite and magnesite (10-14) perfect surfaces. Our results are in good agreement with the literature. Finally, the modelling of selenite surface complexes on magnesite is performed with and without hydration. (authors)

  1. Discrimination of bilateral finger photoplethysmogram responses to reactive hyperemia in diabetic and healthy subjects using a differential vascular model framework

    International Nuclear Information System (INIS)

    Keikhosravi, Adib; Aghajani, Haleh; Zahedi, Edmond

    2013-01-01

    Endothelial dysfunction assessment has received considerable attention due to its potential in early screening of cardiovascular diseases. Since the seminal work by Celermajer in flow-mediated dilation (FMD) based on B-mode ultrasound measurement of the brachial artery dilation following limb ischemia, many attempts have been made toward applying this method to clinical, non-invasive endothelial dysfunction assessment. One major obstacle toward achieving this objective has been the relative high cost of the required setup and skilled manpower. Such limitations have prompted the investigation of other non-invasively accessible signals such as the photoplethysmogram (PPG) in relation to FMD. It is in the above context that this paper proposes to use a modified version of an existing differential model of the human upper vasculature in order to discriminate between healthy and diabetic subjects. PPG from 46 subjects (23 healthy and 23 diabetic) were utilized to identify the model parameters. Once the model parameters were identified, singular value decomposition was applied to reduce the number of features and increase the separability. Finally, a naive Bayes classifier resulted in an overall accuracy of 93.5% (Spec. 87.0% and Sens. 100%). Taking into account subjects’ gender further improved the overall accuracy. It is thought that the application of the proposed method to endothelial dysfunction assessment may positively impact the deployment of FMD in clinical settings. (paper)

  2. Direct numerical simulation of reactive flow and modeling of pore-scale transport phenomena in fractured media

    Science.gov (United States)

    Nomeli, M. A.; Alizadehnomeli, M.

    2017-12-01

    A long-term geochemical modeling of CO2 sequestration is carried out in a single fracture to investigate its impact on CO2 transport and storage capacity. We model the fracture by considering flow of CO2 between finite plates. We study the physics and the critical time of blockage for a fracture to interpret the results. To this end, we employ direct numerical simulation tools and algorithms to simulate incompressible flow along with necessary transport equations that capture the kinetics of relevant chemical reactions. The numerical model is based on a finite volume method using a sequential non-iterative approach. It is found that mineral precipitation has an important effect on reservoir porosity and permeability. According to the simulations, the flow of injected CO2 in the fracture is controlled by changes in the pore-scale permeability close to the fracture inlet. The fracture ceases to be a fluid channel because of the precipitation of minerals. In addition, using parameter analysis we also determine the effect of various mineral precipitates on porosity of fractures.

  3. GRIZZLY Model of Multi-Reactive Species Diffusion, Moisture/Heat Transfer and Alkali-Silica Reaction for Simulating Concrete Aging and Degradation

    Energy Technology Data Exchange (ETDEWEB)

    Huang, Hai [Idaho National Lab. (INL), Idaho Falls, ID (United States); Spencer, Benjamin W. [Idaho National Lab. (INL), Idaho Falls, ID (United States); Cai, Guowei [Vanderbilt Univ., Nashville, TN (United States)

    2015-09-01

    Concrete is widely used in the construction of nuclear facilities because of its structural strength and its ability to shield radiation. The use of concrete in nuclear power plants for containment and shielding of radiation and radioactive materials has made its performance crucial for the safe operation of the facility. As such, when life extension is considered for nuclear power plants, it is critical to have accurate and reliable predictive tools to address concerns related to various aging processes of concrete structures and the capacity of structures subjected to age-related degradation. The goal of this report is to document the progress of the development and implementation of a fully coupled thermo-hydro-mechanical-chemical model in GRIZZLY code with the ultimate goal to reliably simulate and predict long-term performance and response of aged NPP concrete structures subjected to a number of aging mechanisms including external chemical attacks and volume-changing chemical reactions within concrete structures induced by alkali-silica reactions and long-term exposure to irradiation. Based on a number of survey reports of concrete aging mechanisms relevant to nuclear power plants and recommendations from researchers in concrete community, we’ve implemented three modules during FY15 in GRIZZLY code, (1) multi-species reactive diffusion model within cement materials; (2) coupled moisture and heat transfer model in concrete; and (3) anisotropic, stress-dependent, alkali-silica reaction induced swelling model. The multi-species reactive diffusion model was implemented with the objective to model aging of concrete structures subjected to aggressive external chemical attacks (e.g., chloride attack, sulfate attack, etc.). It considers multiple processes relevant to external chemical attacks such as diffusion of ions in aqueous phase within pore spaces, equilibrium chemical speciation reactions and kinetic mineral dissolution/precipitation. The moisture

  4. Detailed characterization and preliminary adsorption model for materials for an intermediate-scale reactive-transport experiment

    International Nuclear Information System (INIS)

    Ward, D.B.; Bryan, C.R.

    1994-01-01

    An experiment involving migration of fluid and tracers (Li, Br, Ni) through a 6-m-high x 3-m-dia caisson Wedron 510 sand, is being carried out for Yucca Mountain Site Characterization Project. Sand's surface chemistry of the sand was studied and a preliminary surface-complexation model of Ni adsorption formulated for transport calculations. XPS and leaching suggest that surface of the quartz sand is partially covered by thin layers of Fe-oxyhydroxide and Ca-Mg carbonate and by flakes of kaolinite. Ni adsorption by the sand is strongly pH-dependent, showing no adsorption at pH 5 and near-total adsorption at pH 7. Location of adsorption edge is independent of ionic strength and dissolved Ni concentration; it is shifted to slightly lower pH with higher pCO2 and to slightly higher pH by competition with Li. Diminished adsorption at alkiline pH with higher pCO2 implies formation of dissolved Ni-carbonato complexes. Ni adsorption edges for goethite and quartz, two components of the sand were also measured. Ni adsorption on pure quartz is only moderately pH-dependent and differs in shape and location from that of the sand, whereas Ni adsorption by goethite is strongly pH-dependent. A triple-layer surface-complexation model developed for goethite provides a good fit to the Ni-adsorption curve of the sand. Based on this model, the apparent surface area of the Fe-oxyhydroxide coating is estimated to be 560 m 2 /g, compatible with its occurrence as amorphous Fe-oxyhydroxide. Potentiometric titrations on sand also differ from pure quartz and suggest that effective surface area of sand may be much greater than that measured by N 2 -BET gas adsorption. Attempts to model the adsorption of bulk sand in terms of properties of pure end member components suggest that much of the sand surface is inert. Although the exact Ni adsorption mechanisms remain ambiguous, this preliminary adsorption model provides an initial set of parameters that can be used in transport calculations

  5. Expression and reactivation of HIV in a chemokine induced model of HIV latency in primary resting CD4+ T cells

    Directory of Open Access Journals (Sweden)

    Khoury Gabriela

    2011-10-01

    Full Text Available Abstract Background We recently described that HIV latent infection can be established in vitro following incubation of resting CD4+ T-cells with chemokines that bind to CCR7. The main aim of this study was to fully define the post-integration blocks to virus replication in this model of CCL19-induced HIV latency. Results High levels of integrated HIV DNA but low production of reverse transcriptase (RT was found in CCL19-treated CD4+ T-cells infected with either wild type (WT NL4.3 or single round envelope deleted NL4.3 pseudotyped virus (NL4.3- Δenv. Supernatants from CCL19-treated cells infected with either WT NL4.3 or NL4.3- Δenv did not induce luciferase expression in TZM-bl cells, and there was no expression of intracellular p24. Following infection of CCL19-treated CD4+ T-cells with NL4.3 with enhanced green fluorescent protein (EGFP inserted into the nef open reading frame (NL4.3- Δnef-EGFP, there was no EGFP expression detected. These data are consistent with non-productive latent infection of CCL19-treated infected CD4+ T-cells. Treatment of cells with phytohemagluttinin (PHA/IL-2 or CCL19, prior to infection with WT NL4.3, resulted in a mean fold change in unspliced (US RNA at day 4 compared to day 0 of 21.2 and 1.1 respectively (p = 0.01; n = 5, and the mean expression of multiply spliced (MS RNA was 56,000, and 5,000 copies/million cells respectively (p = 0.01; n = 5. In CCL19-treated infected CD4+ T-cells, MS-RNA was detected in the nucleus and not in the cytoplasm; in contrast to PHA/IL-2 activated infected cells where MS RNA was detected in both. Virus could be recovered from CCL19-treated infected CD4+ T-cells following mitogen stimulation (with PHA and phorbyl myristate acetate (PMA as well as TNFα, IL-7, prostratin and vorinostat. Conclusions In this model of CCL19-induced HIV latency, we demonstrate HIV integration without spontaneous production of infectious virus, detection of MS RNA in the nucleus only, and the

  6. Core Flooding Experiments and Reactive Transport Modeling of Seasonal Heat Storage in the Hot Deep Gassum Sandstone Formation

    DEFF Research Database (Denmark)

    Holmslykke, Hanne D.; Kjøller, Claus; Fabricius, Ida Lykke

    2017-01-01

    Seasonal storage of excess heat in hot deep aquifers is considered to optimize the usage of commonly available energy sources. The chemical effects of heating the Gassum Sandstone Formation to up to 150 degrees C is investigated by combining laboratory core flooding experiments with petrographic...... analysis and geochemical modeling. Synthetic formation water is injected into two sets of Gassum Formation samples at 25, 50 (reservoir temperature), 100, and 150 degrees C with a velocity of 0.05 and 0.1 PV/h, respectively. Results show a significant increase in the aqueous concentration of silicium...

  7. Two-Dimensional Model for Reactive-Sorption Columns of Cylindrical Geometry: Analytical Solutions and Moment Analysis.

    Science.gov (United States)

    Khan, Farman U; Qamar, Shamsul

    2017-05-01

    A set of analytical solutions are presented for a model describing the transport of a solute in a fixed-bed reactor of cylindrical geometry subjected to the first (Dirichlet) and third (Danckwerts) type inlet boundary conditions. Linear sorption kinetic process and first-order decay are considered. Cylindrical geometry allows the use of large columns to investigate dispersion, adsorption/desorption and reaction kinetic mechanisms. The finite Hankel and Laplace transform techniques are adopted to solve the model equations. For further analysis, statistical temporal moments are derived from the Laplace-transformed solutions. The developed analytical solutions are compared with the numerical solutions of high-resolution finite volume scheme. Different case studies are presented and discussed for a series of numerical values corresponding to a wide range of mass transfer and reaction kinetics. A good agreement was observed in the analytical and numerical concentration profiles and moments. The developed solutions are efficient tools for analyzing numerical algorithms, sensitivity analysis and simultaneous determination of the longitudinal and transverse dispersion coefficients from a laboratory-scale radial column experiment. © The Author 2017. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

  8. Galvanic microparticles increase migration of human dermal fibroblasts in a wound-healing model via reactive oxygen species pathway.

    Science.gov (United States)

    Tandon, Nina; Cimetta, Elisa; Villasante, Aranzazu; Kupferstein, Nicolette; Southall, Michael D; Fassih, Ali; Xie, Junxia; Sun, Ying; Vunjak-Novakovic, Gordana

    2014-01-01

    Electrical signals have been implied in many biological mechanisms, including wound healing, which has been associated with transient electrical currents not present in intact skin. One method to generate electrical signals similar to those naturally occurring in wounds is by supplementation of galvanic particles dispersed in a cream or gel. We constructed a three-layered model of skin consisting of human dermal fibroblasts in hydrogel (mimic of dermis), a hydrogel barrier layer (mimic of epidermis) and galvanic microparticles in hydrogel (mimic of a cream containing galvanic particles applied to skin). Using this model, we investigated the effects of the properties and amounts of Cu/Zn galvanic particles on adult human dermal fibroblasts in terms of the speed of wound closing and gene expression. The collected data suggest that the effects on wound closing are due to the ROS-mediated enhancement of fibroblast migration, which is in turn mediated by the BMP/SMAD signaling pathway. These results imply that topical low-grade electric currents via microparticles could enhance wound healing. © 2013 Elsevier Inc. All rights reserved.

  9. Using monitoring and modeling to define the hazard posed by the reactivated Ferguson rock slide, Merced Canyon, California

    Science.gov (United States)

    De Graff, Jerome V.; Gallegos, Alan J.; Reid, Mark E.; Lahusen, Richard G.; Denlinger, Roger P.

    2015-01-01

    Rapid onset natural disasters such as large landslides create a need for scientific information about the event, which is vital to ensuring public safety, restoring infrastructure, preventing additional damage, and resuming normal economic activity. At the same time, there is limited data available upon which to base reliable scientific responses. Monitoring movement and modeling runout are mechanisms for gaining vital data and reducing the uncertainty created about a rapid onset natural disaster. We examine the effectiveness of this approach during the 2006 Ferguson rock slide disaster, which severed California Highway 140. Even after construction of a bypass restoring normal access to the community of El Portal, CA and a major entrance to Yosemite National Park, significant scientific questions remained. The most important for the affected public and emergency service agencies was the likelihood that access would again be severed during the impending rainy season and the possibility of a landslide dam blocking flow in the Merced River. Real-time monitoring of the Ferguson rock slide yielded clear information on the continuing movement of the rock slide and its implications for emergency response actions. Similarly, simulation of runout deposits using a physically based model together with volumes and slope steepness information demonstrated the conditions necessary for a landslide dam-forming event and the possible consequences of such an event given the dimensions of potential rock slide deposits.

  10. Reaction-Based Reactive Transport Modeling of Iron Reduction and Uranium Immobilization at Area 2 of the NABIR Field Research Center

    Energy Technology Data Exchange (ETDEWEB)

    Burgos, W.D.

    2009-09-02

    This report summarizes research conducted in conjunction with a project entitled “Reaction-Based Reactive Transport Modeling of Iron Reduction and Uranium Immobilization at Area 2 of the NABIR Field Research Center”, which was funded through the Integrative Studies Element of the former NABIR Program (now the Environmental Remediation Sciences Program) within the Office of Biological and Environmental Research. Dr. William Burgos (The Pennsylvania State University) was the overall PI/PD for the project, which included Brian Dempsey (Penn State), Gour-Tsyh (George) Yeh (Central Florida University), and Eric Roden (formerly at The University of Alabama, now at the University of Wisconsin) as separately-funded co-PIs. The project focused on development of a mechanistic understanding and quantitative models of coupled Fe(III)/U(VI) reduction in FRC Area 2 sediments. The work builds on our previous studies of microbial Fe(III) and U(VI) reduction, and was directly aligned with the Scheibe et al. ORNL FRC Field Project at Area 2.

  11. Fault Reactivation Can Generate Hydraulic Short Circuits in Underground Coal Gasification—New Insights from Regional-Scale Thermo-Mechanical 3D Modeling

    Directory of Open Access Journals (Sweden)

    Christopher Otto

    2016-09-01

    Full Text Available Underground coal gasification (UCG has the potential to increase worldwide coal reserves by utilization of coal deposits not mineable by conventional methods. This involves combusting coal in situ to produce a synthesis gas, applicable for electricity generation and chemical feedstock production. Three-dimensional (3D thermo-mechanical models already significantly contribute to UCG design by process optimization and mitigation of the environmental footprint. We developed the first 3D UCG model based on real structural geological data to investigate the impacts of using isothermal and non-isothermal simulations, two different pillar widths and four varying regional stress regimes on the spatial changes in temperature and permeability, ground surface subsidence and fault reactivation. Our simulation results demonstrate that non-isothermal processes have to be considered in these assessments due to thermally-induced stresses. Furthermore, we demonstrate that permeability increase is limited to the close reactor vicinity, although the presence of previously undetected faults can introduce formation of hydraulic short circuits between single UCG channels over large distances. This requires particular consideration of potentially present sub-seismic faults in the exploration and site selection stages, since the required pillar widths may be easily underestimated in presence of faults with different orientations with respect to the regional stress regime.

  12. Development of an amygdalocentric neurocircuitry-reactive aggression theoretical model of emergence delirium in posttraumatic stress disorder: an integrative literature review.

    Science.gov (United States)

    McLott, Jason; Jurecic, Jerry; Hemphill, Luke; Dunn, Karen S

    2013-10-01

    The purposes of this integrative literature review were to (1) present a synopsis of current literature describing posttraumatic stress disorder (PTSD), the amygdalocentric neurocircuitry, emergence delirium, reactive aggression, and the interaction of general anesthetics and the amygdalocentric neurocircuitry; (2) synthesize this evidence; and (3) develop a new theoretical model that can be tested in future research studies. Over the past decade, a dramatic rise in PTSD among veterans has been reported because of recent combat deployments. Modern anesthetics alter the function of the amygdalocentric neurocircuitry to produce amnesia and sedation. The etiology of emergence delirium is poorly understood, and the condition is uncommon outside the pediatric population. Emergence delirium among patients with PTSD, however, has been reported by military nurse anesthetists. To date, there have been no scientific studies conducted to identify the cause of emergence delirium in combat veterans with PTSD. This new theoretical model may explain why noxious stimuli at the time of emergence may stimulate the thalamus, leading to activation of an uninhibited amygdalocentric neurocircuitry. Because of the loss of top-down inhibition, the hyperactive amygdala then stimulates the hypothalamus, which is responsible for creating an increase in excitatory activity in the unconscious patient, resulting in emergence delirium.

  13. Melting and reactive flow of a volatilized mantle beneath mid-ocean ridges: theory and numerical models

    Science.gov (United States)

    Keller, Tobias; Katz, Richard F.

    2015-04-01

    Laboratory experiments indicate that even small concentrations volatiles (H2O or CO2) in the upper mantle significantly affect the silicate melting behavior [HK96,DH06]. The presence of volatiles stabilizes volatile-rich melt at high pressure, thus vastly increasing the volume of the upper mantle expected to be partially molten [H10,DH10]. These small-degree melts have important consequences for chemical differentiation and could affect the dynamics of mantle flow. We have developed theory and numerical implementation to simulate thermo-chemically coupled magma/mantle dynamics in terms of a two-phase (rock+melt), three component (dunite+MORB+volatilized MORB) physical model. The fluid dynamics is based on McKenzie's equations [McK84], while the thermo-chemical formulation of the system is represented by a novel disequilibrium multi-component melting model based on thermo-dynamic theory [RBS11]. This physical model is implemented as a parallel, two-dimensional, finite-volume code that leverages tools from the PETSc toolkit. Application of this simulation code to a mid-ocean ridge system suggests that the methodology captures the leading-order features of both hydrated and carbonated mantle melting, including deep, low-degree, volatile-rich melt formation. Melt segregation leads to continuous dynamic thermo-chemical dis-equilibration, while phenomenological reaction rates are applied to continually move the system towards re-equilibration. The simulations will be used first to characterize volatile extraction from the MOR system assuming a chemically homogeneous mantle. Subsequently, simulations will be extended to investigate the consequences of heterogeneity in lithology [KW12] and volatile content. These studies will advance our understanding of the role of volatiles in the dynamic and chemical evolution of the upper mantle. Moreover, they will help to gauge the significance of the coupling between the deep carbon cycle and the ocean/atmosphere system. REFERENCES

  14. A mathematical model for mixed convective flow of chemically reactive Oldroyd-B fluid between isothermal stretching disks

    Science.gov (United States)

    Hashmi, M. S.; Khan, N.; Ullah Khan, Sami; Rashidi, M. M.

    In this study, we have constructed a mathematical model to investigate the heat source/sink effects in mixed convection axisymmetric flow of an incompressible, electrically conducting Oldroyd-B fluid between two infinite isothermal stretching disks. The effects of viscous dissipation and Joule heating are also considered in the heat equation. The governing partial differential equations are converted into ordinary differential equations by using appropriate similarity variables. The series solution of these dimensionless equations is constructed by using homotopy analysis method. The convergence of the obtained solution is carefully examined. The effects of various involved parameters on pressure, velocity and temperature profiles are comprehensively studied. A graphical analysis has been presented for various values of problem parameters. The numerical values of wall shear stress and Nusselt number are computed at both upper and lower disks. Moreover, a graphical and tabular explanation for critical values of Frank-Kamenetskii regarding other flow parameters.

  15. Cross-Reactive Protection against Enterohemorrhagic Escherichia coli Infection by Enteropathogenic E. coli in a Mouse Model

    Science.gov (United States)

    Calderon Toledo, Carla; Arvidsson, Ida; Karpman, Diana

    2011-01-01

    Enteropathogenic Escherichia coli (EPEC) and enterohemorrhagic E. coli (EHEC) are related attaching and effacing (A/E) pathogens. The genes responsible for the A/E pathology are carried on a chromosomal pathogenicity island termed the locus of enterocyt