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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...

  2. Quadratic reactivity fuel cycle model

    International Nuclear Information System (INIS)

    Lewins, J.D.

    1985-01-01

    For educational purposes it is highly desirable to provide simple yet realistic models for fuel cycle and fuel economy. In particular, a lumped model without recourse to detailed spatial calculations would be very helpful in providing the student with a proper understanding of the purposes of fuel cycle calculations. A teaching model for fuel cycle studies based on a lumped model assuming the summability of partial reactivities with a linear dependence of reactivity usefully illustrates fuel utilization concepts. The linear burnup model does not satisfactorily represent natural enrichment reactors. A better model, showing the trend of initial plutonium production before subsequent fuel burnup and fission product generation, is a quadratic fit. The study of M-batch cycles, reloading 1/Mth of the core at end of cycle, is now complicated by nonlinear equations. A complete account of the asymptotic cycle for any order of M-batch refueling can be given and compared with the linear model. A complete account of the transient cycle can be obtained readily in the two-batch model and this exact solution would be useful in verifying numerical marching models. It is convenient to treat the parabolic fit rho = 1 - tau 2 as a special case of the general quadratic fit rho = 1 - C/sub tau/ - (1 - C)tau 2 in suitably normalized reactivity and cycle time units. The parabolic results are given in this paper

  3. Quantitative reactive modeling and verification.

    Science.gov (United States)

    Henzinger, Thomas A

    Formal verification aims to improve the quality of software by detecting errors before they do harm. At the basis of formal verification is the logical notion of correctness , which purports to capture whether or not a program behaves as desired. We suggest that the boolean partition of software into correct and incorrect programs falls short of the practical need to assess the behavior of software in a more nuanced fashion against multiple criteria. We therefore propose to introduce quantitative fitness measures for programs, specifically for measuring the function, performance, and robustness of reactive programs such as concurrent processes. This article describes the goals of the ERC Advanced Investigator Project QUAREM. The project aims to build and evaluate a theory of quantitative fitness measures for reactive models. Such a theory must strive to obtain quantitative generalizations of the paradigms that have been success stories in qualitative reactive modeling, such as compositionality, property-preserving abstraction and abstraction refinement, model checking, and synthesis. The theory will be evaluated not only in the context of software and hardware engineering, but also in the context of systems biology. In particular, we will use the quantitative reactive models and fitness measures developed in this project for testing hypotheses about the mechanisms behind data from biological experiments.

  4. 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.

  5. 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

  6. 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)

  7. 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.

  8. 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

  9. Impact of reactive settler models on simulated WWTP performance

    DEFF Research Database (Denmark)

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

    2006-01-01

    for an ASM1 case study. Simulations with a whole plant model including the non-reactive Takacs 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 Takacs settler. The second is a fully reactive ASM1 Takacs 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....

  10. 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.

  11. 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...

  12. Parameters estimation for reactive transport: A way to test the validity of a reactive model

    Science.gov (United States)

    Aggarwal, Mohit; Cheikh Anta Ndiaye, Mame; Carrayrou, Jérôme

    The chemical parameters used in reactive transport models are not known accurately due to the complexity and the heterogeneous conditions of a real domain. We will present an efficient algorithm in order to estimate the chemical parameters using Monte-Carlo method. Monte-Carlo methods are very robust for the optimisation of the highly non-linear mathematical model describing reactive transport. Reactive transport of tributyltin (TBT) through natural quartz sand at seven different pHs is taken as the test case. Our algorithm will be used to estimate the chemical parameters of the sorption of TBT onto the natural quartz sand. By testing and comparing three models of surface complexation, we show that the proposed adsorption model cannot explain the experimental data.

  13. 6th International Workshop on Model Reduction in Reactive Flow

    Science.gov (United States)

    2018-01-01

    reduction in reacting flow . Registration DateRegistration TypeFirst Name Middle NameLast Name Affiliation US State /Canadian ProvinceState/Province/R gion...Report: 6th International Workshop on Model Reduction in Reactive Flow The views, opinions and/or findings contained in this report are those of the...Agreement Number: W911NF-17-1-0121 Organization: Princeton University Title: 6th International Workshop on Model Reduction in Reactive Flow Report Term

  14. 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...

  15. 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.

  16. Probabilistic models for reactive behaviour in heterogeneous condensed phase media

    Science.gov (United States)

    Baer, M. R.; Gartling, D. K.; DesJardin, P. E.

    2012-02-01

    This work presents statistically-based models to describe reactive behaviour in heterogeneous energetic materials. Mesoscale effects are incorporated in continuum-level reactive flow descriptions using probability density functions (pdfs) that are associated with thermodynamic and mechanical states. A generalised approach is presented that includes multimaterial behaviour by treating the volume fraction as a random kinematic variable. Model simplifications are then sought to reduce the complexity of the description without compromising the statistical approach. Reactive behaviour is first considered for non-deformable media having a random temperature field as an initial state. A pdf transport relationship is derived and an approximate moment approach is incorporated in finite element analysis to model an example application whereby a heated fragment impacts a reactive heterogeneous material which leads to a delayed cook-off event. Modelling is then extended to include deformation effects associated with shock loading of a heterogeneous medium whereby random variables of strain, strain-rate and temperature are considered. A demonstrative mesoscale simulation of a non-ideal explosive is discussed that illustrates the joint statistical nature of the strain and temperature fields during shock loading to motivate the probabilistic approach. This modelling is derived in a Lagrangian framework that can be incorporated in continuum-level shock physics analysis. Future work will consider particle-based methods for a numerical implementation of this modelling approach.

  17. Quantitative Models and Analysis for Reactive Systems

    DEFF Research Database (Denmark)

    Thrane, Claus

    phones and websites. Acknowledging that now more than ever, systems come in contact with the physical world, we need to revise the way we construct models and verification algorithms, to take into account the behavior of systems in the presence of approximate, or quantitative information, provided...

  18. 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.

  19. Sex Differences in Adolescent Depression: Stress Exposure and Reactivity Models

    Science.gov (United States)

    Hankin, Benjamin L.; Mermelstein, Robin; Roesch, Linda

    2007-01-01

    Stress exposure and reactivity models were examined as explanations for why girls exhibit greater levels of depressive symptoms than boys. In a multiwave, longitudinal design, adolescents' depressive symptoms, alcohol usage, and occurrence of stressors were assessed at baseline, 6, and 12 months later (N=538; 54.5% female; ages 13-18, average…

  20. 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.

  1. 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)

  2. Modeling and processing of laser Doppler reactive hyperaemia signals

    Science.gov (United States)

    Humeau, Anne; Saumet, Jean-Louis; L'Huiller, Jean-Pierre

    2003-07-01

    Laser Doppler flowmetry is a non-invasive method used in the medical domain to monitor the microvascular blood cell perfusion through tissue. Most commercial laser Doppler flowmeters use an algorithm calculating the first moment of the power spectral density to give the perfusion value. Many clinical applications measure the perfusion after a vascular provocation such as a vascular occlusion. The response obtained is then called reactive hyperaemia. Target pathologies include diabetes, hypertension and peripheral arterial occlusive diseases. In order to have a deeper knowledge on reactive hyperaemia acquired by the laser Doppler technique, the present work first proposes two models (one analytical and one numerical) of the observed phenomenon. Then, a study on the multiple scattering between photons and red blood cells occurring during reactive hyperaemia is carried out. Finally, a signal processing that improves the diagnosis of peripheral arterial occlusive diseases is presented.

  3. 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.

  4. 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

  5. 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

  6. The Importance of Protons in Reactive Transport Modeling

    Science.gov (United States)

    McNeece, C. J.; Hesse, M. A.

    2014-12-01

    The importance of pH in aqueous chemistry is evident; yet, its role in reactive transport is complex. Consider a column flow experiment through silica glass beads. Take the column to be saturated and flowing with solution of a distinct pH. An instantaneous change in the influent solution pH can yield a breakthrough curve with both a rarefaction and shock component (composite wave). This behavior is unique among aqueous ions in transport and is more complex than intuition would tell. Analysis of the hyperbolic limit of this physical system can explain these first order transport phenomenon. This analysis shows that transport behavior is heavily dependent on the shape of the adsorption isotherm. Hence it is clear that accurate surface chemistry models are important in reactive transport. The proton adsorption isotherm has nonconstant concavity due to the proton's ability to partition into hydroxide. An eigenvalue analysis shows that an inflection point in the adsorption isotherm allows the development of composite waves. We use electrostatic surface complexation models to calculate realistic proton adsorption isotherms. Surface characteristics such as specific surface area, and surface site density were determined experimentally. We validate the model by comparison against silica glass bead flow through experiments. When coupled to surface complexation models, the transport equation captures the timing and behavior of breakthrough curves markedly better than with commonly used Langmuir assumptions. Furthermore, we use the adsorption isotherm to predict, a priori, the transport behavior of protons across pH composition space. Expansion of the model to multicomponent systems shows that proton adsorption can force composite waves to develop in the breakthrough curves of ions that would not otherwise exhibit such behavior. Given the abundance of reactive surfaces in nature and the nonlinearity of chemical systems, we conclude that building a greater understanding of

  7. Simulation of reactive nanolaminates using reduced models: II. Normal propagation

    Energy Technology Data Exchange (ETDEWEB)

    Salloum, Maher; Knio, Omar M. [Department of Mechanical Engineering, The Johns Hopkins University, Baltimore, MD 21218-2686 (United States)

    2010-03-15

    Transient normal flame propagation in reactive Ni/Al multilayers is analyzed computationally. Two approaches are implemented, based on generalization of earlier methodology developed for axial propagation, and on extension of the model reduction formalism introduced in Part I. In both cases, the formulation accommodates non-uniform layering as well as the presence of inert layers. The equations of motion for the reactive system are integrated using a specially-tailored integration scheme, that combines extended-stability, Runge-Kutta-Chebychev (RKC) integration of diffusion terms with exact treatment of the chemical source term. The detailed and reduced models are first applied to the analysis of self-propagating fronts in uniformly-layered materials. Results indicate that both the front velocities and the ignition threshold are comparable for normal and axial propagation. Attention is then focused on analyzing the effect of a gap composed of inert material on reaction propagation. In particular, the impacts of gap width and thermal conductivity are briefly addressed. Finally, an example is considered illustrating reaction propagation in reactive composites combining regions corresponding to two bilayer widths. This setup is used to analyze the effect of the layering frequency on the velocity of the corresponding reaction fronts. In all cases considered, good agreement is observed between the predictions of the detailed model and the reduced model, which provides further support for adoption of the latter. (author)

  8. A reactive transport model for Marcellus shale weathering

    Science.gov (United States)

    Heidari, Peyman; Li, Li; Jin, Lixin; Williams, Jennifer Z.; Brantley, Susan L.

    2017-11-01

    Shale formations account for 25% of the land surface globally and contribute a large proportion of the natural gas used in the United States. 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 in the surface or deep subsurface, we developed a reactive transport model to simulate shale weathering under ambient temperature and pressure conditions, constrained by soil and water chemistry data. The simulation was carried out for 10,000 years since deglaciation, assuming bedrock weathering and soil genesis began after the last glacial maximum. Results indicate weathering was initiated by pyrite dissolution for the first 1000 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 if CO2 was not present in the soil gas. The field observations were only simulated successfully when the modeled specific surface areas of the reactive minerals were 1-3 orders of magnitude smaller than surface area values measured for powdered minerals. Small surface areas could be consistent with the lack of accessibility of some fluids to mineral surfaces due to surface coatings. In addition, some mineral surface is likely interacting only with equilibrated pore

  9. Predictive model for convective flows induced by surface reactivity contrast

    Science.gov (United States)

    Davidson, Scott M.; Lammertink, Rob G. H.; Mani, Ali

    2018-05-01

    Concentration gradients in a fluid adjacent to a reactive surface due to contrast in surface reactivity generate convective flows. These flows result from contributions by electro- and diffusio-osmotic phenomena. In this study, we have analyzed reactive patterns that release and consume protons, analogous to bimetallic catalytic conversion of peroxide. Similar systems have typically been studied using either scaling analysis to predict trends or costly numerical simulation. Here, we present a simple analytical model, bridging the gap in quantitative understanding between scaling relations and simulations, to predict the induced potentials and consequent velocities in such systems without the use of any fitting parameters. Our model is tested against direct numerical solutions to the coupled Poisson, Nernst-Planck, and Stokes equations. Predicted slip velocities from the model and simulations agree to within a factor of ≈2 over a multiple order-of-magnitude change in the input parameters. Our analysis can be used to predict enhancement of mass transport and the resulting impact on overall catalytic conversion, and is also applicable to predicting the speed of catalytic nanomotors.

  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. Modeling food matrix effects on chemical reactivity: Challenges and perspectives.

    Science.gov (United States)

    Capuano, Edoardo; Oliviero, Teresa; van Boekel, Martinus A J S

    2017-06-29

    The same chemical reaction may be different in terms of its position of the equilibrium (i.e., thermodynamics) and its kinetics when studied in different foods. The diversity in the chemical composition of food and in its structural organization at macro-, meso-, and microscopic levels, that is, the food matrix, is responsible for this difference. In this viewpoint paper, the multiple, and interconnected ways the food matrix can affect chemical reactivity are summarized. Moreover, mechanistic and empirical approaches to explain and predict the effect of food matrix on chemical reactivity are described. Mechanistic models aim to quantify the effect of food matrix based on a detailed understanding of the chemical and physical phenomena occurring in food. Their applicability is limited at the moment to very simple food systems. Empirical modeling based on machine learning combined with data-mining techniques may represent an alternative, useful option to predict the effect of the food matrix on chemical reactivity and to identify chemical and physical properties to be further tested. In such a way the mechanistic understanding of the effect of the food matrix on chemical reactions can be improved.

  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. Unifying Model-Based and Reactive Programming within a Model-Based Executive

    Science.gov (United States)

    Williams, Brian C.; Gupta, Vineet; Norvig, Peter (Technical Monitor)

    1999-01-01

    Real-time, model-based, deduction has recently emerged as a vital component in AI's tool box for developing highly autonomous reactive systems. Yet one of the current hurdles towards developing model-based reactive systems is the number of methods simultaneously employed, and their corresponding melange of programming and modeling languages. This paper offers an important step towards unification. We introduce RMPL, a rich modeling language that combines probabilistic, constraint-based modeling with reactive programming constructs, while offering a simple semantics in terms of hidden state Markov processes. We introduce probabilistic, hierarchical constraint automata (PHCA), which allow Markov processes to be expressed in a compact representation that preserves the modularity of RMPL programs. Finally, a model-based executive, called Reactive Burton is described that exploits this compact encoding to perform efficIent simulation, belief state update and control sequence generation.

  14. 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)

  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. 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

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

    DEFF Research Database (Denmark)

    Tjell, Simon

    This dissertation presents the contributions of seven publications all concerned with the application of Coloured Petri Nets (CPN) to requirements modeling for reactive systems. The publications are introduced along with relevant background material and related work, and their contributions...... to take into concern that the behavior of human actors is less likely to be predictable than the behavior of e.g. mechanical components.   In the second approach, the CPN model is parameterized and utilizes a generic and reusable CPN module operating as an SD interpreter. In addition to distinguishing...... and events. A tool is presented that allows automated validation of the structure of CPN models with respect to the guidelines. Next, three publications on integrating Jackson's Problem Frames with CPN requirements models are presented: The first publication introduces a method for systematically structuring...

  18. 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

  19. 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

  20. 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.

  1. Reactive transport modeling of the ABM experiment with Comsol Multiphysics

    International Nuclear Information System (INIS)

    Pekala, Marek; Idiart, Andres; Arcos, David

    2012-01-01

    Document available in extended abstract form only. The Swedish Organisation for Radioactive Waste Disposal (SKB) is considering disposal of the High Level Waste in a deep underground repository in a crystalline rock. According to the disposal concept, bentonite clay will be used in the near-field of the waste packages as buffer material. From solute transport point of view, the bentonite buffer is expected to provide a favourable environment, where radionuclide migration would be limited to slow diffusion and further retarded by sorption. In the KBS-3 repository design, the MX-80 bentonite is the reference buffer material. However, SKB has also been investigating alternative buffer materials. To this end, the field experiment Alternative Buffer Materials (ABM) was started at the Aespoe URL in 2006. Three packages of eleven different compacted bentonite blocks in different configurations have been tested over varying time scales. The packages with outer diameter of 0.28 m were deposited into 3 meter deep boreholes. After installation, packages were saturated and heated differently to target values. This contribution concerns the evolution of Package 1, which was initiated in December 2006 and ran for about 2.5 years. Post-mortem examination after retrieval showed that the initially contrasting chloride concentrations and cation-exchanger compositions between different bentonite blocks became significantly homogenised. It is thought that this behaviour could be explained as a first approximation by diffusion of major ions between the bentonite blocks coupled with cation-exchange. In this work, a modelling study to verify this hypothesis has been undertaken. In addition, the feasibility of implementing a reactive transport model into the Finite Element code COMSOL Multiphysics has been tested. The model considers a two-dimensional axisymmetric geometry of the depositional borehole, and includes coupled diffusion and cation-exchange of Na, K, Ca and Mg (as a chloride

  2. Modelling of reactive fluid transport in deformable porous rocks

    Science.gov (United States)

    Yarushina, V. M.; Podladchikov, Y. Y.

    2009-04-01

    One outstanding challenge in geology today is the formulation of an understanding of the interaction between rocks and fluids. Advances in such knowledge are important for a broad range of geologic settings including partial melting and subsequent migration and emplacement of a melt into upper levels of the crust, or fluid flow during regional metamorphism and metasomatism. Rock-fluid interaction involves heat and mass transfer, deformation, hydrodynamic flow, and chemical reactions, thereby necessitating its consideration as a complex process coupling several simultaneous mechanisms. Deformation, chemical reactions, and fluid flow are coupled processes. Each affects the others. Special effort is required for accurate modelling of the porosity field through time. Mechanical compaction of porous rocks is usually treated under isothermal or isoentropic simplifying assumptions. However, joint consideration of both mechanical compaction and reactive porosity alteration requires somewhat greater than usual care about thermodynamic consistency. Here we consider the modelling of multi-component, multi-phase systems, which is fundamental to the study of fluid-rock interaction. Based on the conservation laws for mass, momentum, and energy in the form adopted in the theory of mixtures, we derive a thermodynamically admissible closed system of equations describing the coupling of heat and mass transfer, chemical reactions, and fluid flow in a deformable solid matrix. Geological environments where reactive transport is important are located at different depths and accordingly have different rheologies. In the near surface, elastic or elastoplastic properties would dominate, whereas viscoplasticity would have a profound effect deeper in the lithosphere. Poorly understood rheologies of heterogeneous porous rocks are derived from well understood processes (i.e., elasticity, viscosity, plastic flow, fracturing, and their combinations) on the microscale by considering a

  3. 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

  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. 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.

  6. Reactive model for developing applications using Vert.x toolkit

    OpenAIRE

    Ožbot, Žan

    2017-01-01

    Web and mobile applications consist of real-time events of different kinds in order to ensure the best possible user experience. To develop such applications, proper tools are needed and reactive programming is one of the possible solutions. Due to its many advantages, reactive programming is becoming an increasing reason to abandon standard object-oriented approach. Therefore, in this thesis we first describe the concepts of reactive programming and compare it to object-oriented programming....

  7. Reactive transport modeling of nitrogen in Seine River sediments

    Science.gov (United States)

    Akbarzadeh, Z.; Laverman, A.; Raimonet, M.; Rezanezhad, F.; Van Cappellen, P.

    2016-02-01

    Biogeochemical processes in sediments have a major impact on the fate and transport of nitrogen (N) in river systems. Organic matter decomposition in bottom sediments releases inorganic N species back to the stream water, while denitrification, anammox and burial of organic matter remove bioavailable N from the aquatic environment. To simulate N cycling in river sediments, a multi-component reactive transport model has been developed in MATLAB®. The model includes 3 pools of particulate organic N, plus pore water nitrate, nitrite, nitrous oxide and ammonium. Special attention is given to the production and consumption of nitrite, a N species often neglected in early diagenetic models. Although nitrite is usually considered to be short-lived, elevated nitrite concentrations have been observed in freshwater streams, raising concerns about possible toxic effects. We applied the model to sediment data sets collected at two locations in the Seine River, one upstream, the other downstream, of the largest wastewater treatment plant (WWTP) of the Paris conurbation. The model is able to reproduce the key features of the observed pore water depth profiles of the different nitrogen species. The modeling results show that the presence of oxygen in the overlying water plays a major role in controlling the exchanges of nitrite between the sediments and the stream water. In August 2012, sediments upstream of the WWTP switch from being a sink to a source of nitrite as the overlying water becomes anoxic. Downstream sediments remain a nitrite sink in oxic and anoxic conditions. Anoxic bottom waters at the upstream location promote denitrification, which produces nitrite, while at the downstream site, anammox and DNRA are important removal processes of nitrite.

  8. Reactive magnetron sputtering model at making Ti-TiOx coatings

    International Nuclear Information System (INIS)

    Luchkin, A G; Kashapov, N F

    2014-01-01

    Mathematical model of reactive magnetron sputtering for plant VU 700-D is described. Approximating curves for experimental current-voltage characteristic for two gas input schemas are shown. Choice of gas input schema influences on model parameters (mainly on pumping speed). Reactive magnetron sputtering model allows develop technology of Ti - TiO x coatings deposition without changing atmosphere and pressure in vacuum chamber

  9. Modeling reactive transport with particle tracking and kernel estimators

    Science.gov (United States)

    Rahbaralam, Maryam; Fernandez-Garcia, Daniel; Sanchez-Vila, Xavier

    2015-04-01

    Groundwater reactive transport models are useful to assess and quantify the fate and transport of contaminants in subsurface media and are an essential tool for the analysis of coupled physical, chemical, and biological processes in Earth Systems. Particle Tracking Method (PTM) provides a computationally efficient and adaptable approach to solve the solute transport partial differential equation. On a molecular level, chemical reactions are the result of collisions, combinations, and/or decay of different species. For a well-mixed system, the chem- ical reactions are controlled by the classical thermodynamic rate coefficient. Each of these actions occurs with some probability that is a function of solute concentrations. PTM is based on considering that each particle actually represents a group of molecules. To properly simulate this system, an infinite number of particles is required, which is computationally unfeasible. On the other hand, a finite number of particles lead to a poor-mixed system which is limited by diffusion. Recent works have used this effect to actually model incomplete mix- ing in naturally occurring porous media. In this work, we demonstrate that this effect in most cases should be attributed to a defficient estimation of the concentrations and not to the occurrence of true incomplete mixing processes in porous media. To illustrate this, we show that a Kernel Density Estimation (KDE) of the concentrations can approach the well-mixed solution with a limited number of particles. KDEs provide weighting functions of each particle mass that expands its region of influence, hence providing a wider region for chemical reactions with time. Simulation results show that KDEs are powerful tools to improve state-of-the-art simulations of chemical reactions and indicates that incomplete mixing in diluted systems should be modeled based on alternative conceptual models and not on a limited number of particles.

  10. 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.

  11. Dynamic modeling of the isoamyl acetate reactive distillation process

    Directory of Open Access Journals (Sweden)

    Ali Syed Sadiq

    2017-03-01

    Full Text Available The cost-effectiveness of reactive distillation (RD processes makes them highly attractive for industrial applications. However, their preliminary design and subsequent scale-up and operation are challenging. Specifically, the response of RD system during fluctuations in process parameters is of paramount importance to ensure the stability of the whole process. As a result of carrying out simulations using Aspen Plus, it is shown that the RD process for isoamyl acetate production was much more economical than conventional reactor distillation configuration under optimized process conditions due to lower utilities consumption, higher conversion and smaller sizes of condenser and reboiler. Rigorous dynamic modeling of RD system was performed to evaluate its sensitivity to disturbances in critical process parameters; the product flow was quite sensitive to disturbances. Even more sensitive was product composition when the disturbance in heat duties of condenser or reboiler led to a temperature decrease. However, positive disturbance in alcohol feed is of particular concern, which clearly made the system unstable.

  12. Modeling of flow and reactive transport in IPARS

    KAUST Repository

    Wheeler, Mary Fanett; Sun, Shuyu; Thomas, Sunil G.

    2012-01-01

    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

  13. 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

  14. 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...

  15. 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...

  16. 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

  17. 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 stress-induced cognitive intrusion (OR = 1.61; P stressful events on risk for insomnia (P sleep reactivity significantly increased risk for insomnia (OR = 1.78; P sleep reactivity moderated the effects of stress-induced intrusion (P sleep reactivity. Trait sleep reactivity also constituted a significant risk for depression (OR = 1.67; P sleep reactivity is a significant risk factor for incident 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.

  18. Development of a model for the synthesis of unsaturated polyester by reactive distillation

    NARCIS (Netherlands)

    Shah, M.R.; Zondervan, E.; Oudshoorn, M.L.; Haan, de A.B.; Haan, de A.B.; Kooijman, H.; Górak, A.

    2010-01-01

    Traditionally polyester production is done in a batch reactor equipped with a separation column for batch distillation. A promising alternative for the intensification of this process is reactive distillation. In this paper, a reactive distillation model is developed for the synthesis of an

  19. 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

  20. 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.

  1. Multiagent-Based Reactive Power Sharing and Control Model for Islanded Microgrids

    DEFF Research Database (Denmark)

    Chen, Feixiong; Chen, Minyou; Li, Qiang

    2016-01-01

    of the control model, in which the uncertainty of intermittent DGs, variations in load demands, as well as impacts of time delays are considered. The simulation results demonstrate the eectiveness of the control model in proportional reactive power sharing, and the plug and play capability of the control model......In islanded microgrids (MGs), the reactive power cannot be shared proportionally among distributed generators (DGs) with conventional droop control, due to the mismatch in feeder impedances. For the purpose of proportional reactive power sharing, a multiagent system (MAS) based distributed control...

  2. 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.

  3. 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.

  4. 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...

  5. 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

  6. Comparison between the reactivity of coal and synthetic coal models

    Energy Technology Data Exchange (ETDEWEB)

    A. Arenillas; C. Pevida; F. Rubiera; J.J. Pis [Instituto Nacional del Carbon, CSIC, Oviedo (Spain)

    2003-10-01

    A mixture of carbon compounds was pyrolysed under an inert atmosphere at different temperatures in a fixed bed reactor. The resultant chars were characterised in terms of texture and thermal behaviour. Textural characterisation of the chars was carried out by N{sub 2} and CO{sub 2} adsorption isotherms at -196 and 0{sup o}C, respectively. Char isothermal reactivity in air at 500{sup o}C, and in CO{sub 2} at 1000{sup o}C, was performed in a thermogravimetric analyser (TGA). Temperature-programmed combustion tests under 20% oxygen in argon were also performed in the TGA linked to a mass spectrometer (TGA/MS). The results showed that char textural properties do not always relate well to their reactivity. Not only do physical properties (e.g. surface area, porosity) but also chemical properties (e.g. active sites concentration and distribution) play an important role in the reaction of carbonaceous material and oxidant. On the other hand, in terms of chemical composition the chars obtained from the mixture of carbon compounds were very similar to the chars produced under the same experimental conditions by a high volatile bituminous coal. The fact that carbon compounds are well known makes it easier to obtain knowledge about the functional groups present in synthetic char, and to study the mechanisms of heterogeneous reactions such as the reduction of NO with carbon. 13 refs., 8 figs., 3 tabs.

  7. 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.

  8. Letter: Modeling reactive shock waves in heterogeneous solids at the continuum level with stochastic differential equations

    Science.gov (United States)

    Kittell, D. E.; Yarrington, C. D.; Lechman, J. B.; Baer, M. R.

    2018-05-01

    A new paradigm is introduced for modeling reactive shock waves in heterogeneous solids at the continuum level. Inspired by the probability density function methods from turbulent reactive flows, it is hypothesized that the unreacted material microstructures lead to a distribution of heat release rates from chemical reaction. Fluctuations in heat release, rather than velocity, are coupled to the reactive Euler equations which are then solved via the Riemann problem. A numerically efficient, one-dimensional hydrocode is used to demonstrate this new approach, and simulation results of a representative impact calculation (inert flyer into explosive target) are discussed.

  9. 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

    –slave structure and improves traditional centralized modeling methods by alleviating the big data problem in a control center. Specifically, the transmission-distribution-network coordination issue of the hierarchical modeling method is investigated. First, a curve-fitting approach is developed to provide a cost......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...... optimality. Numerical results on two test systems verify the effectiveness of the proposed hierarchical modeling and curve-fitting methods....

  10. 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

  11. 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.

  12. Multivariable model predictive control design of reactive distillation column for Dimethyl Ether production

    Science.gov (United States)

    Wahid, A.; Putra, I. G. E. P.

    2018-03-01

    Dimethyl ether (DME) as an alternative clean energy has attracted a growing attention in the recent years. DME production via reactive distillation has potential for capital cost and energy requirement savings. However, combination of reaction and distillation on a single column makes reactive distillation process a very complex multivariable system with high non-linearity of process and strong interaction between process variables. This study investigates a multivariable model predictive control (MPC) based on two-point temperature control strategy for the DME reactive distillation column to maintain the purities of both product streams. The process model is estimated by a first order plus dead time model. The DME and water purity is maintained by controlling a stage temperature in rectifying and stripping section, respectively. The result shows that the model predictive controller performed faster responses compared to conventional PI controller that are showed by the smaller ISE values. In addition, the MPC controller is able to handle the loop interactions well.

  13. 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

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

    Energy Technology Data Exchange (ETDEWEB)

    Bansal, R.C. [Electrical and Electronics Engineering Division, School of Engineering and Physics, The University of the South Pacific, Suva (Fiji)

    2008-02-15

    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{sub 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{sub 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. (author)

  15. 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

    2014-01-01

    Study Objectives: 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. Design: Longitudinal. Setting: Community-based. Participants: 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). Interventions: None. Measurements and Results: 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. Citation: Drake CL, Pillai V, Roth T. Stress and sleep reactivity: a prospective investigation of the stress-diathesis model of insomnia. SLEEP 2014;37(8):1295-1304. PMID:25083009

  16. Development of a reactive burn model based upon an explicit visco-plastic pore collapse model

    Science.gov (United States)

    Bouton, Eric; Lefrançois, Alexandre; Belmas, Robert

    2015-06-01

    Our aim in this study is to develop a reactive burn model based upon a microscopic hot spot model to compute the initiation and shock to detonation of pressed TATB explosives. For the sake of simplicity, the hot spots are supposed to result from the viscoplastic collapse of spherical micro-voids inside the composition. Such a model has been incorporated in a lagrangian hydrodynamic code. In our calculations, 8 different pore diameters, ranging from 100 nm to 1.2 μm, have been taken into account and the porosity associated to each pore size has been deduced from the PBX-9502 void distribution derived from the SAXS. The last ingredient of our model is the burn rate that depends on two main variables. The first one is the shock pressure as proposed by the developers of the CREST model. The second one is the number of effective chemical reaction sites calculated by the microscopic model. Furthermore, the function of the reaction progress variable of the burn rate is similar to that in the SURF model proposed by Menikoff. Our burn rate has been calibrated by using pressure profile, material velocities wave forms obtained with embedded particle velocity gauges and run distance to detonation. The comparison between the numerical and experimental results is really good and sufficient to perform a wide variety of simulations including single, double shock waves and the desensitization phenomenon. In conclusion, future works are described.

  17. 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.

  18. 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

  19. 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

  20. RS-Predictor models augmented with SMARTCyp reactivities

    DEFF Research Database (Denmark)

    Zaretzki, Jed; Rydberg, Patrik; Bergeron, Charles

    2012-01-01

    (82.3%) and merged(86.0%). Comprehensive datamining of each substrate set and careful statistical analyses of the predictions made by the different models revealed new insights into molecular features that control metabolic regioselectivity and enable accurate prospective prediction of likely SOMs.......RS-Predictor is a tool for creating pathway-independent, isozyme-specific site of metabolism (SOM) prediction models using any set of known cytochrome P450 substrates and metabolites. Until now, the RS-Predictor method was only trained and validated on CYP 3A4 data, but in the present study we...... report on the versatility the RS-Predictor modeling paradigm by creating and testing regioselectivity models for substrates of the nine most important CYP isozymes. Through curation of source literature, we have assembled 680 substrates distributed among CYPs 1A2, 2A6, 2B6, 2C19, 2C8, 2C9, 2D6, 2E1 and 3...

  1. 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.

  2. 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)

  3. Increased airway reactivity in a neonatal mouse model of Continuous Positive Airway Pressure (CPAP)

    Science.gov (United States)

    Mayer, Catherine A.; Martin, Richard J.; MacFarlane, Peter M.

    2015-01-01

    Background Continuous positive airway pressure (CPAP) is a primary form of respiratory support used in the intensive care of preterm infants, but its long-term effects on airway (AW) function are unknown. Methods We developed a neonatal mouse model of CPAP treatment to determine whether it modifies later AW reactivity. Un-anesthetized spontaneously breathing mice were fitted with a mask to deliver CPAP (6cmH2O, 3hrs/day) for 7 consecutive days starting at postnatal day 1. Airway reactivity to methacholine was assessed using the in vitro living lung slice preparation. Results One week of CPAP increased AW responsiveness to methacholine in male, but not female mice, compared to untreated control animals. The AW hyper-reactivity of male mice persisted for 2 weeks (at P21) after CPAP treatment ended. 4 days of CPAP, however, did not significantly increase AW reactivity. Females also exhibited AW hyper-reactivity at P21, suggesting a delayed response to early (7 days) CPAP treatment. The effects of 7 days of CPAP on hyper-reactivity to methacholine were unique to smaller AWs whereas larger ones were relatively unaffected. Conclusion These data may be important to our understanding of the potential long-term consequences of neonatal CPAP therapy used in the intensive care of preterm infants. PMID:25950451

  4. Reactive Transport Modeling of the Yucca Mountain Site, Nevada

    International Nuclear Information System (INIS)

    G. Bodvarsson

    2004-01-01

    The Yucca Mountain site has a dry climate and deep water table, with the repository located in the middle of an unsaturated zone approximately 600 m thick. Radionuclide transport processes from the repository to the water table are sensitive to the unsaturated zone flow field, as well as to sorption, matrix diffusion, radioactive decay, and colloid transport mechanisms. The unsaturated zone flow and transport models are calibrated against both physical and chemical data, including pneumatic pressure, liquid saturation, water potential, temperature, chloride, and calcite. The transport model predictions are further compared with testing specific to unsaturated zone transport: at Alcove 1 in the Exploratory Studies Facility (ESF), at Alcove 8 and Niche 3 of the ESF, and at the Busted Butte site. The models are applied to predict the breakthroughs at the water table for nonsorbing and sorbing radionuclides, with faults shown as the important paths for radionuclide transport. Daughter products of some important radionuclides, such as 239 Pu and 241 Am, have faster transport than the parents and must be considered in the unsaturated zone transport model. Colloid transport is significantly affected by colloid size, but only negligibly affected by lunetic declogging (reverse filtering) mechanisms. Unsaturated zone model uncertainties are discussed, including the sensitivity of breakthrough to the active fracture model parameter, as an example of uncertainties related to detailed flow characteristics and fracture-matrix interaction. It is expected that additional benefits from the unsaturated zone barrier for transport can be achieved by full implementation of the shadow zone concept immediately below the radionuclide release points in the waste emplacement drifts

  5. Modeling Of A Reactive Distillation Column: Methyl Tertiary Butyl Ether (Mtbe Simulation Studies

    Directory of Open Access Journals (Sweden)

    Ismail Mohd Saaid Abdul Rahman Mohamed and Subhash Bhatia

    2012-10-01

    Full Text Available A process simulation stage-wise reactive distillation column model formulated from equilibrium stage theory was developed. The algorithm for solving mathematical model represented by sets of differential-algebraic equations was based on relaxation method. Numerical integration scheme based on backward differentiation formula was selected for solving the stiffness of differential-algebraic equations. Simulations were performed on a personal computer (PC Pentium processor through a developed computer program using FORTRAN90 programming language. The proposed model was validated by comparing the simulated results with the published simulation results and with the pilot plant data from the literature. The model was capable of predicting high isobutene conversion for heterogeneous system, as desirable in industrial MTBE production process. The comparisons on temperature profiles, liquid composition profile and operating conditions of reactive distillation column also showed promising results. Therefore the proposed model can be used as a tool for the development and simulation of reactive distillation column.Keywords: Modeling, simulation, reactive distillation, relaxation method, equilibrium stage, heterogeneous, MTBE

  6. 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

  7. Application of Reactive Transport Modeling to Heap Bioleaching of Copper

    Science.gov (United States)

    Liu, W.

    2017-12-01

    Copper heap bioleaching is a complex industrial process that utilizes oxidative chemical leaching and microbial activities to extract copper from packed ore beds. Mathematical modelling is an effective tool for identifying key factors that determine the leaching performance. HeapSim is a modelling tool that incorporates all fundamental processes that occur in a heap under leach, such as the movement of leaching solution, chemical reaction kinetics, heat transfer, and microbial activities, to predict the leaching behavior of a heap. In this study, the HeapSim model was applied to simulate chalcocite heap bioleaching at Quebrada Blanca mine located in the Northern Chile. The main findings were that the model could be satisfactorily calibrated and validated to simulate chalcocite leaching. Heap temperature was sensitive to the changes in the raffinate temperature, raffinate flow rate, and the extent of pyrite oxidation. At high flow rates, heap temperature was controlled by the raffinate temperature. In contrast, heat removal by the raffinate solution flow was insignificant at low flow rates, leading to the accumulation of heat generated by pyrite reaction and therefore an increase in heap temperature.

  8. 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.

  9. Reactive Aggregate Model Protecting Against Real-Time Threats

    Science.gov (United States)

    2014-09-01

    IPv4 address space. Cisco products such as Auto Secure and Adaptive Security Appliance are effective for Cisco products, but large distributed...protection capability within GINA. GINA has no published history of implementation as an IPS. A. RAMPART DECISION MODEL In order to establish a threat

  10. 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)

    1998-12-31

    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.

  11. 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.

  12. 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

  13. SeSBench - An initiative to benchmark reactive transport models for environmental subsurface processes

    Science.gov (United States)

    Jacques, Diederik

    2017-04-01

    As soil functions are governed by a multitude of interacting hydrological, geochemical and biological processes, simulation tools coupling mathematical models for interacting processes are needed. Coupled reactive transport models are a typical example of such coupled tools mainly focusing on hydrological and geochemical coupling (see e.g. Steefel et al., 2015). Mathematical and numerical complexity for both the tool itself or of the specific conceptual model can increase rapidly. Therefore, numerical verification of such type of models is a prerequisite for guaranteeing reliability and confidence and qualifying simulation tools and approaches for any further model application. In 2011, a first SeSBench -Subsurface Environmental Simulation Benchmarking- workshop was held in Berkeley (USA) followed by four other ones. The objective is to benchmark subsurface environmental simulation models and methods with a current focus on reactive transport processes. The final outcome was a special issue in Computational Geosciences (2015, issue 3 - Reactive transport benchmarks for subsurface environmental simulation) with a collection of 11 benchmarks. Benchmarks, proposed by the participants of the workshops, should be relevant for environmental or geo-engineering applications; the latter were mostly related to radioactive waste disposal issues - excluding benchmarks defined for pure mathematical reasons. Another important feature is the tiered approach within a benchmark with the definition of a single principle problem and different sub problems. The latter typically benchmarked individual or simplified processes (e.g. inert solute transport, simplified geochemical conceptual model) or geometries (e.g. batch or one-dimensional, homogeneous). Finally, three codes should be involved into a benchmark. The SeSBench initiative contributes to confidence building for applying reactive transport codes. Furthermore, it illustrates the use of those type of models for different

  14. On numerical considerations for modeling reactive astrophysical shocks

    International Nuclear Information System (INIS)

    Papatheodore, Thomas L.; Messer, O. E. Bronson

    2014-01-01

    Simulating detonations in astrophysical environments is often complicated by numerical approximations to shock structure. A common prescription to ensure correct detonation speeds and associated quantities is to prohibit burning inside the numerically broadened shock. We have performed a series of simulations to verify the efficacy of this approximation and to understand how resolution and dimensionality might affect its use. Our results show that in one dimension, prohibiting burning in the shock is important wherever the carbon burning length is not resolved, in keeping with the results of Fryxell et al. In two dimensions, we find that the prohibition of shock burning effectively inhibits the development of cellular structure for all but the most highly resolved cases. We discuss the possible impacts this outcome may have on sub-grid models and detonation propagation in models of Type Ia supernovae, including potential impacts on observables.

  15. Modeling the surface tension of complex, reactive organic-inorganic mixtures

    Science.gov (United States)

    Schwier, A. N.; Viglione, G. A.; Li, Z.; McNeill, V. Faye

    2013-11-01

    Atmospheric aerosols can contain thousands of organic compounds which impact aerosol surface tension, affecting aerosol properties such as heterogeneous reactivity, ice nucleation, and cloud droplet formation. We present new experimental data for the surface tension of complex, reactive organic-inorganic aqueous mixtures mimicking tropospheric aerosols. Each solution contained 2-6 organic compounds, including methylglyoxal, glyoxal, formaldehyde, acetaldehyde, oxalic acid, succinic acid, leucine, alanine, glycine, and serine, with and without ammonium sulfate. We test two semi-empirical surface tension models and find that most reactive, complex, aqueous organic mixtures which do not contain salt are well described by a weighted Szyszkowski-Langmuir (S-L) model which was first presented by Henning et al. (2005). Two approaches for modeling the effects of salt were tested: (1) the Tuckermann approach (an extension of the Henning model with an additional explicit salt term), and (2) a new implicit method proposed here which employs experimental surface tension data obtained for each organic species in the presence of salt used with the Henning model. We recommend the use of method (2) for surface tension modeling of aerosol systems because the Henning model (using data obtained from organic-inorganic systems) and Tuckermann approach provide similar modeling results and goodness-of-fit (χ2) values, yet the Henning model is a simpler and more physical approach to modeling the effects of salt, requiring less empirically determined parameters.

  16. Nucleic acid reactivity : challenges for next-generation semiempirical quantum models

    OpenAIRE

    Huang, Ming; Giese, Timothy J.; York, Darrin M.

    2015-01-01

    Semiempirical quantum models are routinely used to study mechanisms of RNA catalysis and phosphoryl transfer reactions using combined quantum mechanical/molecular mechanical methods. Herein, we provide a broad assessment of the performance of existing semiempirical quantum models to describe nucleic acid structure and reactivity in order to quantify their limitations and guide the development of next-generation quantum models with improved accuracy. Neglect of diatomic diffierential overlap (...

  17. 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)

  18. A simple analytical model for reactive particle ignition in explosives

    Energy Technology Data Exchange (ETDEWEB)

    Tanguay, Vincent [Defence Research and Development Canada - Valcartier, 2459 Pie XI Blvd. North, Quebec, QC, G3J 1X5 (Canada); Higgins, Andrew J. [Department of Mechanical Engineering, McGill University, 817 Sherbrooke St. West, Montreal, QC, H3A 2K6 (Canada); Zhang, Fan [Defence Research and Development Canada - Suffield, P. O. Box 4000, Stn Main, Medicine Hat, AB, T1A 8K6 (Canada)

    2007-10-15

    A simple analytical model is developed to predict ignition of magnesium particles in nitromethane detonation products. The flow field is simplified by considering the detonation products as a perfect gas expanding in a vacuum in a planar geometry. This simplification allows the flow field to be solved analytically. A single particle is then introduced in this flow field. Its trajectory and heating history are computed. It is found that most of the particle heating occurs in the Taylor wave and in the quiescent flow region behind it, shortly after which the particle cools. By considering only these regions, thereby considerably simplifying the problem, the flow field can be solved analytically with a more realistic equation of state (such as JWL) and a spherical geometry. The model is used to compute the minimum charge diameter for particle ignition to occur. It is found that the critical charge diameter for particle ignition increases with particle size. These results are compared to experimental data and show good agreement. (Abstract Copyright [2007], Wiley Periodicals, Inc.)

  19. 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.

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

    International Nuclear Information System (INIS)

    Ohtaki, Masako

    2006-01-01

    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 + 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

  1. Model determination and validation for reactive wetting processes

    Energy Technology Data Exchange (ETDEWEB)

    Yost, F.G.; O`Toole, E.J.; Sackinger, P.A. [Sandia National Labs., Albuquerque, NM (United States); Swiler, T.P. [Univ. of New Mexico, Albuquerque, NM (United States). Dept. of Chemical and Nuclear Engineering

    1998-01-01

    It is shown that dissolutive wetting initially yields a metastable equilibrium. A compact model for the kinetics of approach to this metastable state is described. The technique for constructing these kinetics stems from the early work of Onsager and begins with a relationship for the entropy production. From this, a coupled set of nonlinear, ordinary differential equations can be written directly. The equations are solved numerically for the wetted area and compared with experimental data. The model captures many of the subtle complexities of dissolutive wetting such as multiple metastable states. Sessile drop experiments involving a variety of Bi-Sn alloys on solid Bi substrates were performed. Substrates prepared from small and large-grained polycrystals and single crystals were used to measure equilibrium and metastable contact angles and estimate the surface tension and equilibrium contact angle of the solid-liquid interface. The substrates were also used to investigate the coupling of the dissolution and wetting processes and to investigate the effect of substrate grain size on wetting. It was determined that the equilibrium wetting geometry is independent of linear scale and that grain size has little influence on wetting or dissolution in the Bi-Sn system. To investigate the atomic behavior of liquids at interfaces during wetting, the authors simulated wetting in the Ag-Cu system using molecular dynamics with atomic potentials and observed both atomic dynamics and structural correlations of the liquid-solid interface. The authors found that spreading is prompted by interactions between the liquid and the substrate surface that cause the liquid layer in contact with the substrate to take on some of the symmetry of the substrate surface and result in the formation of a liquid monolayer that extends beyond the major part of the liquid droplet.

  2. 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 ...

  3. 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...

  4. 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

  5. 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...

  6. Integrating Stable Isotope - Reactive Transport Model Approach for Assessment of Chlorinated Solvent Degradation

    Science.gov (United States)

    2016-06-01

    aerobic cometabolism, reductive dechlorination evidence was reported from the toe of the plume, where TCE enters the Lower Lithologic Unit. The CSM of the...modeling in reactive transport: 50 years of artificial recharge in the Amsterdam Water Supply Dunes . J. Hydrology 454: 7-25. Khan, F. I., et al

  7. A model for post-occlusive reactive hyperemia as measured with laser-Doppler perfusion monitoring

    NARCIS (Netherlands)

    de Mul, FFM; Morales, F; Smit, AJ; Graaff, R

    To facilitate the quantitative analysis of post-occlusive reactive fiyper emia (POR11), measured with laser-Doppler perfusion monitoring (LDPM) on extremities, we present a flow model for the dynamics of the perfusion of the tissue during PORH, based on three parameters: two time constants (tau(1)

  8. Reactive transport modelling of biogeochemical processes and carbon isotope geochemistry inside a landfill leachate plume.

    NARCIS (Netherlands)

    van Breukelen, B.M.; Griffioen, J.; Roling, W.F.M.; van Verseveld, H.W.

    2004-01-01

    The biogeochemical processes governing leachate attenuation inside a landfill leachate plume (Banisveld, the Netherlands) were revealed and quantified using the 1D reactive transport model PHREEQC-2. Biodegradation of dissolved organic carbon (DOC) was simulated assuming first-order oxidation of two

  9. Neutron and thermo - hydraulic model of a reactivity transient in a nuclear power plant fuel element

    International Nuclear Information System (INIS)

    Oliva, Jose de Jesus Rivero

    2012-01-01

    A reactivity transient without reactor scram was modeled and calculated using analytical expressions for the space distributions of the temperature fields, combined with discrete numerical calculations for the time dependences of thermal power and temperatures. The transient analysis covered the time dependencies of reactivity, global thermal power, fuel heat flux and temperatures in fuel, cladding and cooling water. The model was implemented in Microsoft Office Excel, dividing the Excel file in several separated worksheets for input data, initial steady-state calculations, calculation of parameters non-depending on eigenvalues, eigenvalues determination, calculation of parameters depending on eigenvalues, transient calculation and graphical representation of intermediate and final results. The results show how the thermal power reaches a new equilibrium state due to the negative reactivity feedback derived from the fuel temperature increment. Nevertheless, the reactor mean power increases 40% during the first second and, in the hottest channel, the maximum fuel temperature goes to a significantly high value, slightly above 2100 deg C, after 8 seconds of transient. Consequently, the results confirm that certain degree of fuel damage could be expected in case of a reactor scram failure. Once the basic model has being established the scope of accidents for future analyses can be extended, modifying the nuclear power behavior (reactivity) during transient and the boundary conditions for coolant temperature. A more complex model is underway for an annular fuel element. (author)

  10. 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

  11. 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.

  12. 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.

  13. Increased airway reactivity in a neonatal mouse model of Continuous Positive Airway Pressure (CPAP)

    OpenAIRE

    Mayer, Catherine A.; Martin, Richard J.; MacFarlane, Peter M.

    2015-01-01

    Background Continuous positive airway pressure (CPAP) is a primary form of respiratory support used in the intensive care of preterm infants, but its long-term effects on airway (AW) function are unknown. Methods We developed a neonatal mouse model of CPAP treatment to determine whether it modifies later AW reactivity. Un-anesthetized spontaneously breathing mice were fitted with a mask to deliver CPAP (6cmH2O, 3hrs/day) for 7 consecutive days starting at postnatal day 1. Airway reactivity to...

  14. Modelling the reactive-path between pyrite and radioactive nuclides

    International Nuclear Information System (INIS)

    Kang Mingliang; Wu Shijun; Dou Shunmei; Chen Fanrong; Yang Yongqiang

    2008-01-01

    The mobility of redox sensitive nuclides is largely dependent on their valence state. The radionuclides that make the dominant contributions to final dose calculations are redox sensitive. Almost all the radionuclides (except 129 I) have higher mobility at high valence state, and correspond to immobilization at low valence state due to the much lower solubility. Pyrite is an ubiquitous and stable mineral in geological environment, and would be used as a low-cost long time reductant for the immobilization of radionuclides. However, pyrite oxidation is supposed to generate acid, which will enhance the mobility of nuclides. In this paper, the reaction path of the reactions between radionuclides (U, Se and Tc) and pyrite in the groundwater from Wuyi well in Beishan area of China has been simulated using geochemical modeling software. According to the results, pyrite can reduce high valence nuclides to a dinky-level effectively, with the pH slightly increasing under anaerobic condition that is common in deep nuclear waste repositories. (authors)

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

    DEFF Research Database (Denmark)

    Tjell, Simon

    2007-01-01

    This paper introduces and formally defines the environment-and-system-partitioned property for behavioral models of reactive systems expressed in the formal modeling language Coloured Petri Net. The purpose of the formalization is to make it possible to automatically validate any CPN model...... with respect to this property based on structural analysis. A model has the environment-and-system-partitioned property if it is based on a clear division between environment and system. This division is important in many model-driven approaches to software development such as model-based testing and automated...

  16. 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

  17. 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

  18. Establishing the long-term fuel management scheme using point reactivity model

    International Nuclear Information System (INIS)

    Park, Yong-Soo; Kim, Jae-Hak; Lee, Young-Ouk; Song, Jae-Woong; Zee, Sung-Kyun

    1994-01-01

    A new approach to establish the long-term fuel management scheme is presented in this paper. The point reactivity model is used to predict the core average reactivity. An attempt to calculate batchwise power fraction is introduced through the two-dimensional nodal power algorithm based on the modified one-group diffusion equation and the number of fuel assemblies on the core periphery. Suggested is an empirical formula to estimate the radial leakage reactivity with ripe core design experience reflected. This approach predicts the cycle lengths and the discharge burnups of individual fuel batches up to an equilibrium core when the proper input data such as batch enrichment, batch size, type and content of burnable poison and reloading strategies are given. Eight benchmark calculations demonstrate that the new approach used in this study is reasonably accurate and highly efficient for the purpose of scoping calculation when compared with design code predictions. (author)

  19. GABA from reactive astrocytes impairs memory in mouse models of Alzheimer's disease.

    Science.gov (United States)

    Jo, Seonmi; Yarishkin, Oleg; Hwang, Yu Jin; Chun, Ye Eun; Park, Mijeong; Woo, Dong Ho; Bae, Jin Young; Kim, Taekeun; Lee, Jaekwang; Chun, Heejung; Park, Hyun Jung; Lee, Da Yong; Hong, Jinpyo; Kim, Hye Yun; Oh, Soo-Jin; Park, Seung Ju; Lee, Hyo; Yoon, Bo-Eun; Kim, YoungSoo; Jeong, Yong; Shim, Insop; Bae, Yong Chul; Cho, Jeiwon; Kowall, Neil W; Ryu, Hoon; Hwang, Eunmi; Kim, Daesoo; Lee, C Justin

    2014-08-01

    In Alzheimer's disease (AD), memory impairment is the most prominent feature that afflicts patients and their families. Although reactive astrocytes have been observed around amyloid plaques since the disease was first described, their role in memory impairment has been poorly understood. Here, we show that reactive astrocytes aberrantly and abundantly produce the inhibitory gliotransmitter GABA by monoamine oxidase-B (Maob) and abnormally release GABA through the bestrophin 1 channel. In the dentate gyrus of mouse models of AD, the released GABA reduces spike probability of granule cells by acting on presynaptic GABA receptors. Suppressing GABA production or release from reactive astrocytes fully restores the impaired spike probability, synaptic plasticity, and learning and memory in the mice. In the postmortem brain of individuals with AD, astrocytic GABA and MAOB are significantly upregulated. We propose that selective inhibition of astrocytic GABA synthesis or release may serve as an effective therapeutic strategy for treating memory impairment in AD.

  20. Modeling variably saturated multispecies reactive groundwater solute transport with MODFLOW-UZF and RT3D

    Science.gov (United States)

    Bailey, Ryan T.; Morway, Eric D.; Niswonger, Richard G.; Gates, Timothy K.

    2013-01-01

    A numerical model was developed that is capable of simulating multispecies reactive solute transport in variably saturated porous media. This model consists of a modified version of the reactive transport model RT3D (Reactive Transport in 3 Dimensions) that is linked to the Unsaturated-Zone Flow (UZF1) package and MODFLOW. Referred to as UZF-RT3D, the model is tested against published analytical benchmarks as well as other published contaminant transport models, including HYDRUS-1D, VS2DT, and SUTRA, and the coupled flow and transport modeling system of CATHY and TRAN3D. Comparisons in one-dimensional, two-dimensional, and three-dimensional variably saturated systems are explored. While several test cases are included to verify the correct implementation of variably saturated transport in UZF-RT3D, other cases are included to demonstrate the usefulness of the code in terms of model run-time and handling the reaction kinetics of multiple interacting species in variably saturated subsurface systems. As UZF1 relies on a kinematic-wave approximation for unsaturated flow that neglects the diffusive terms in Richards equation, UZF-RT3D can be used for large-scale aquifer systems for which the UZF1 formulation is reasonable, that is, capillary-pressure gradients can be neglected and soil parameters can be treated as homogeneous. Decreased model run-time and the ability to include site-specific chemical species and chemical reactions make UZF-RT3D an attractive model for efficient simulation of multispecies reactive transport in variably saturated large-scale subsurface systems.

  1. Isothermal CO2 Gasification Reactivity and Kinetic Models of Biomass Char/Anthracite Char

    Directory of Open Access Journals (Sweden)

    Hai-Bin Zuo

    2015-07-01

    Full Text Available Gasification of four biomass chars and anthracite char were investigated under a CO2 atmosphere using a thermo-gravimetric analyzer. Reactivity differences of chars were considered in terms of pyrolysis temperature, char types, crystallinity, and inherent minerals. The results show that the gasification reactivity of char decreased with the increase of pyrolysis temperature. Char gasification reactivity followed the order of anthracite coal char (AC-char ˂ pine sawdust char (PS-char ˂ peanut hull char (PH-char ˂ wheat straw char (WS-char ˂ corncob char (CB-char under the same pyrolysis temperature. Two repesentative gas-solid models, the random pore model (RPM and the modified random pore model (MRPM, were applied to describe the reactive behaviour of chars. The results indicate RPM performs well to describe gasification rates of chars but cannot predict the phenomenon that there appears to exist a peak conversion for biomass chars at a high conversion rate, where the MRPM performs better.

  2. Phase behavior and reactive transport of partial melt in heterogeneous mantle model

    Science.gov (United States)

    Jordan, J.; Hesse, M. A.

    2013-12-01

    The reactive transport of partial melt is the key process that leads to the chemical and physical differentiation of terrestrial planets and smaller celestial bodies. The essential role of the lithological heterogeneities during partial melting of the mantle is increasingly recognized. How far can enriched melts propagate while interacting with the ambient mantle? Can the melt flow emanating from a fertile heterogeneity be localized through a reactive infiltration feedback in a model without exogenous factors or contrived initial conditions? A full understanding of the role of heterogeneities requires reactive melt transport models that account for the phase behavior of major elements. Previous work on reactive transport in the mantle focuses on trace element partitioning; we present the first nonlinear chromatographic analysis of reactive melt transport in systems with binary solid solution. Our analysis shows that reactive melt transport in systems with binary solid solution leads to the formation of two separate reaction fronts: a slow melting/freezing front along which enthalpy change is dominant and a fast dissolution/precipitation front along which compositional changes are dominated by an ion-exchange process over enthalpy change. An intermediate state forms between these two fronts with a bulk-rock composition and enthalpy that are not necessarily bounded by the bulk-rock composition and enthalpy of either the enriched heterogeneity or the depleted ambient mantle. The formation of this intermediate state makes it difficult to anticipate the porosity changes and hence the stability of reaction fronts. Therefore, we develop a graphical representation for the solution that allows identification of the intermediate state by inspection, for all possible bulk-rock compositions and enthalpies of the heterogeneity and the ambient mantle. We apply the analysis to the partial melting of an enriched heterogeneity. This leads to the formation of moving precipitation

  3. 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

  4. 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.

  5. Thermal chemical-mechanical reactive flow model of shock initiation in solid explosives

    International Nuclear Information System (INIS)

    Nicholls, A.L. III; Tarver, C.M.

    1998-01-01

    The three dimensional Arbitrary Lagrange Eulerian hydrodynamic computer code ALE3D with fully coupled thermal-chemical-mechanical material models provides the framework for the development of a physically realistic model of shock initiation and detonation of solid explosives. The processes of hot spot formation during shock compression, subsequent ignition of reaction or failure to react, growth of reaction in individual hot spots, and coalescence of reacting hot spots during the transition to detonation can now be modeled using Arrhenius chemical kinetic rate laws and heat transfer to propagate the reactive flow. This paper discusses the growth rates of reacting hot spots in HMX and TATB and their coalescence during shock to detonation transition. Hot spot deflagration rates are found to be fast enough to consume explosive particles less than 10 mm in diameter during typical shock duration times, but larger particles must fragment and create more reactive surface area in order to be rapidly consumed

  6. 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.

  7. 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.

  8. A hybrid model for coupling kinetic corrections of fusion reactivity to hydrodynamic implosion simulations

    Science.gov (United States)

    Tang, Xian-Zhu; McDevitt, C. J.; Guo, Zehua; Berk, H. L.

    2014-03-01

    Inertial confinement fusion requires an imploded target in which a central hot spot is surrounded by a cold and dense pusher. The hot spot/pusher interface can take complicated shape in three dimensions due to hydrodynamic mix. It is also a transition region where the Knudsen and inverse Knudsen layer effect can significantly modify the fusion reactivity in comparison with the commonly used value evaluated with background Maxwellians. Here, we describe a hybrid model that couples the kinetic correction of fusion reactivity to global hydrodynamic implosion simulations. The key ingredient is a non-perturbative treatment of the tail ions in the interface region where the Gamow ion Knudsen number approaches or surpasses order unity. The accuracy of the coupling scheme is controlled by the precise criteria for matching the non-perturbative kinetic model to perturbative solutions in both configuration space and velocity space.

  9. Simple kinetic theory model of reactive collisions. IV. Laboratory fixed orientational cross sections

    International Nuclear Information System (INIS)

    Evans, G.T.

    1987-01-01

    The differential orientational cross section, obtainable from molecular beam experiments on aligned molecules, is calculated using the line-of-normals model for reactive collisions involving hard convex bodies. By means of kinetic theory methods, the dependence of the cross section on the angle of attack γ 0 is expressed in a Legendre function expansion. Each of the Legendre expansion coefficients is given by an integral over the molecule-fixed cross section and functions of the orientation dependent threshold energy

  10. 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.

  11. 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.

  12. Biofuel gasifier feedstock reactivity - explaining the differences and creating prediction models

    Energy Technology Data Exchange (ETDEWEB)

    Konttinen, J. (Jyvaeskylae Univ. (Finland)), Email: jukontti@jyu.fi; Moilanen, A. (VTT Processes, Espoo (Finland)); DeMartini, N.; Hupa, M. (AaboAkademi Univ., Turku (Finland))

    2009-07-01

    In this project in progress, the objective is to generate a method with reasonable cost and effort, to predict the gasification behavior of biomass fuels in a gasification reactor. The results of the project will help to understand the differences in the gasification behavior of biomass fuels. An essential hypothesis in the project is that the decrease of the catalysis properties of biomass ash will decrease biomass char gasification reactivity and thus the final carbon conversion. The project will involve TGA experiments to characterize char reactivity from 3 biomass fuels, ash characterization by fuel fractionation and SEM analysis; bench scale fluidized bed gasification for the 3 fuels; and kinetic modeling to include the change in the carbon conversion rate for different fuels as carbon gasification proceeds to completion. The constants and reactivity models will be used as part of a fluidized-bed gasification reactor model called. 'Carbon conversion predictor', in order to predict the effect of fuel ash composition on the gasification kinetics of biomass char. The University of Jyvaeskylae, Aabo Akademi University and VTT processes will work in cooperation with the private companies in Finland in the field of gasification. Also some cooperation in the USA will possibly be generated. The results of this project can be used in the design of commercial-scale biomass gasification reactors firing a variety of biomass fuels. (orig.)

  13. Post Audit of a Field Scale Reactive Transport Model of Uranium at a Former Mill Site

    Science.gov (United States)

    Curtis, G. P.

    2015-12-01

    Reactive transport of hexavalent uranium (U(VI)) in a shallow alluvial aquifer at a former uranium mill tailings site near Naturita CO has been monitored for nearly 30 years by the US Department of Energy and the US Geological Survey. Groundwater at the site has high concentrations of chloride, alkalinity and U(VI) as a owing to ore processing at the site from 1941 to 1974. We previously calibrated a multicomponent reactive transport model to data collected at the site from 1986 to 2001. A two dimensional nonreactive transport model used a uniform hydraulic conductivity which was estimated from observed chloride concentrations and tritium helium age dates. A reactive transport model for the 2km long site was developed by including an equilibrium U(VI) surface complexation model calibrated to laboratory data and calcite equilibrium. The calibrated model reproduced both nonreactive tracers as well as the observed U(VI), pH and alkalinity. Forward simulations for the period 2002-2015 conducted with the calibrated model predict significantly faster natural attenuation of U(VI) concentrations than has been observed by the persistent high U(VI) concentrations at the site. Alternative modeling approaches are being evaluating evaluated using recent data to determine if the persistence can be explained by multirate mass transfer models developed from experimental observations at the column scale(~0.2m), the laboratory tank scale (~2m), the field tracer test scale (~1-4m) or geophysical observation scale (~1-5m). Results of this comparison should provide insight into the persistence of U(VI) plumes and improved management options.

  14. 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

  15. 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.

  16. 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

  17. 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

    2011-03-25

    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

  18. 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

  19. 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.

  20. Shock loading and reactive flow modeling studies of void induced AP/AL/HTPB propellant

    Science.gov (United States)

    Miller, P. J.; Lindfors, A. J.

    1998-07-01

    The unreactive Hugoniot of a class 1.3 propellant has been investigated by shock compression experiments. The results are analyzed in terms of an ignition and growth reactive flow model using the DYNA2D hydrocode. The calculated shock ignition parameters of the model show a linear dependence on measured void volume which appears to reproduce the observed gauge records well. Shock waves were generated by impact in a 75 mm single stage powder gun. Manganin and PVDF pressure gauges provided pressure-time histories to 140 kbar. The propellants were of similar formulation differing only in AP particle size and the addition of a burn rate modifer (Fe2O3) from that of previous investigations. Results show neglible effect of AP particle size on shock response in contrast to the addition of Fe2O3 which appears to `stiffen' the unreactive Hugoniot and enhances significantly the reactive rates under shock. The unreactive Hugoniot, within experimental error, compares favorably to the solid AP Hugoniot. Shock experiments were performed on propellant samples strained to induce insitu voids. The material state was quantified by uniaxial tension dialatometry. The experimental records show a direct correlation between void volume (0 to 1.7%) and chemical reactivity behind the shock front. These results are discussed in terms of `hot spot' ignition resulting from the shock collapse of the voids.

  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...... the sensitivity coefficients to improve the computation efficiency and overcome the convergence problem. Two control modes are designed for both normal and emergency conditions. A wind farm with 20 wind turbines was used to verify the proposed combined control scheme....

  2. Scanning mass spectrometer setup for spatially resolved reactivity studies on model catalysts

    Energy Technology Data Exchange (ETDEWEB)

    Roos, Matthias; Schirling, Christian; Kielbassa, Stefan; Bansmann, Joachim; Behm, Juergen [Institut fuer Oberflaechenchemie und Katalyse, Universitaet Ulm, D-89069 Ulm (Germany)

    2007-07-01

    A scanning mass spectrometer with micrometer-scale resolution was developed for investigations on the catalytic activity of microstructured planar model catalysts. Products of local surface reactions can be detected via a fine capillary orifice in a differentially pumped quadrupole mass spectrometer. The position of the sample with respect to the capillary is controlled by three piezo-driven translators. The surface reactivity of a resistive heated sample can be depicted in a spatially resolved topogram, taking into account the influence of the distance between sample and capillary on the magnitude of the QMS signal and the lateral resolution. Photolithographic structured reactive patterns on top of an inactive substrate enable investigations of mesoscopic transport effects such as coupling between catalytically active areas and of (reverse) spillover phenomena on one sample by varying the size and the distances of the active areas.

  3. 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.

  4. Biogeochemical processes in a clay formation in situ experiment: Part F - Reactive transport modelling

    Energy Technology Data Exchange (ETDEWEB)

    Tournassat, Christophe, E-mail: c.tournassat@brgm.fr [BRGM, French Geological Survey, Orleans (France); Alt-Epping, Peter [Rock-Water Interaction Group, Institute of Geological Sciences, University of Bern (Switzerland); Gaucher, Eric C. [BRGM, French Geological Survey, Orleans (France); Gimmi, Thomas [Rock-Water Interaction Group, Institute of Geological Sciences, University of Bern (Switzerland)] [Laboratory for Waste Management, Paul Scherrer Institut, Villigen (Switzerland); Leupin, Olivier X. [NAGRA, CH-5430 Wettingen (Switzerland); Wersin, Paul [Gruner Ltd., CH-4020 Basel (Switzerland)

    2011-06-15

    Highlights: > Reactive transport modelling was used to simulate simultaneously solute transport, thermodynamic reactions, ion exchange and biodegradation during an in-situ experiment in a clay-rock formation. > Opalinus clay formation has a high buffering capacity in terms of chemical perturbations caused by bacterial activity. > Buffering capacity is mainly attributed to the carbonate system and to the reactivity of clay surfaces (cation exchange, pH buffering). - Abstract: Reactive transport modelling was used to simulate solute transport, thermodynamic reactions, ion exchange and biodegradation in the Porewater Chemistry (PC) experiment at the Mont Terri Rock Laboratory. Simulations show that the most important chemical processes controlling the fluid composition within the borehole and the surrounding formation during the experiment are ion exchange, biodegradation and dissolution/precipitation reactions involving pyrite and carbonate minerals. In contrast, thermodynamic mineral dissolution/precipitation reactions involving alumo-silicate minerals have little impact on the fluid composition on the time-scale of the experiment. With the accurate description of the initial chemical condition in the formation in combination with kinetic formulations describing the different stages of bacterial activities, it has been possible to reproduce the evolution of important system parameters, such as the pH, redox potential, total organic C, dissolved inorganic C and SO{sub 4} concentration. Leaching of glycerol from the pH-electrode may be the primary source of organic material that initiated bacterial growth, which caused the chemical perturbation in the borehole. Results from these simulations are consistent with data from the over-coring and demonstrate that the Opalinus Clay has a high buffering capacity in terms of chemical perturbations caused by bacterial activity. This buffering capacity can be attributed to the carbonate system as well as to the reactivity of

  5. 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)

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

    Energy Technology Data Exchange (ETDEWEB)

    Sarkar, Sohini; Kosson, David S.; Brown, Kevin; Garrabrants, Andrew C. [Consortium for Risk Assessment with Stakeholder Participation - CRESP, Vanderbilt University, Nashville, TN (United States); Meeussen, Hans [Consortium for Risk Assessment with Stakeholder Participation - CRESP, Nuclear Research and Consultancy Group, Petten (Netherlands); Van der Sloot, Hans [Consortium for Risk Assessment with Stakeholder Participation - CRESP, Hans Van der Sloot Consultancy (Netherlands)

    2013-07-01

    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)

  7. Mice selected for high versus low stress reactivity: a new animal model for affective disorders.

    Science.gov (United States)

    Touma, Chadi; Bunck, Mirjam; Glasl, Lisa; Nussbaumer, Markus; Palme, Rupert; Stein, Hendrik; Wolferstätter, Michael; Zeh, Ramona; Zimbelmann, Marina; Holsboer, Florian; Landgraf, Rainer

    2008-07-01

    Affective disorders such as major depression are among the most prevalent and costly diseases of the central nervous system, but the underlying mechanisms are still poorly understood. In recent years, it has become evident that alterations of the stress hormone system, in particular dysfunctions (hyper- or hypo-activity) of the hypothalamic-pituitary-adrenal (HPA) axis, play a prominent role in the development of major depressive disorders. Therefore, we aimed to generate a new animal model comprising these neuroendocrine core symptoms in order to unravel parameters underlying increased or decreased stress reactivity. Starting from a population of outbred mice (parental generation: 100 males and 100 females of the CD-1 strain), two breeding lines were established according to the outcome of a 'stress reactivity test' (SRT), consisting of a 15-min restraint period and tail blood samplings immediately before and after exposure to the stressor. Mice showing a very high or a very low secretion of corticosterone in the SRT, i.e. animals expressing a hyper- or a hypo-reactivity of the HPA axis, were selected for the 'high reactivity' (HR) and the 'low reactivity' (LR) breeding line, respectively. Additionally, a third breeding line was established consisting of animals with an 'intermediate reactivity' (IR) in the SRT. Already in the first generation, i.e. animals derived from breeding pairs selected from the parental generation, significant differences in the reactivity of the HPA axis between HR, IR, and LR mice were observed. Moreover, these differences were found across all subsequent generations and could be increased by selective breeding, which indicates a genetic basis of the respective phenotype. Repeated testing of individuals in the SRT furthermore proved that the observed differences in stress responsiveness are present already early in life and can be regarded as a robust genetic predisposition. Tests investigating the animal's emotionality including anxiety

  8. 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)

  9. Enhancing the design of in situ chemical barriers with multicomponent reactive transport modeling

    International Nuclear Information System (INIS)

    Sevougian, S.D.; Steefel, C.I.; Yabusaki, S.B.

    1994-11-01

    This paper addresses the need for systematic control of field-scale performance in the emplacement and operation of in situ chemical treatment barriers; in particular, it addresses the issue of how the local coupling of reaction kinetics and material heterogeneities at the laboratory or bench scale can be accurately upscaled to the field. The authors have recently developed modeling analysis tools that can explicitly account for all relevant chemical reactions that accompany the transport of reagents and contaminants through a chemically and physically heterogeneous subsurface rock or soil matrix. These tools are incorporated into an enhanced design methodology for in situ chemical treatment technologies, and the new methodology is demonstrated in the ongoing design of a field experiment for the In Situ Redox Manipulation (ISRM) project at the U.S. Department of Energy (DOE) Hanford Site. The ISRM design approach, which systematically integrates bench-scale and site characterization information, provides an ideal test for the new reactive transport techniques. The need for the enhanced chemistry capability is demonstrated by an example that shows how intra-aqueous redox kinetics can affect the transport of reactive solutes. Simulations are carried out on massively parallel computer architectures to resolve the influence of multiscale heterogeneities on multicomponent, multidimensional reactive transport. The technology will soon be available to design larger-scale remediation schemes

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

    KAUST Repository

    Rachidi, Mariam El; Thion, Sé bastien; Togbé , Casimir; Dayma, Guillaume; Mehl, Marco; Dagaut, Philippe; Pitz, William J.; Zá dor, Judit; Sarathy, Mani

    2016-01-01

    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.

  11. 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.

  12. Automated chemical kinetic modeling via hybrid reactive molecular dynamics and quantum chemistry simulations.

    Science.gov (United States)

    Döntgen, Malte; Schmalz, Felix; Kopp, Wassja A; Kröger, Leif C; Leonhard, Kai

    2018-06-13

    An automated scheme for obtaining chemical kinetic models from scratch using reactive molecular dynamics and quantum chemistry simulations is presented. This methodology combines the phase space sampling of reactive molecular dynamics with the thermochemistry and kinetics prediction capabilities of quantum mechanics. This scheme provides the NASA polynomial and modified Arrhenius equation parameters for all species and reactions that are observed during the simulation and supplies them in the ChemKin format. The ab initio level of theory for predictions is easily exchangeable and the presently used G3MP2 level of theory is found to reliably reproduce hydrogen and methane oxidation thermochemistry and kinetics data. Chemical kinetic models obtained with this approach are ready-to-use for, e.g., ignition delay time simulations, as shown for hydrogen combustion. The presented extension of the ChemTraYzer approach can be used as a basis for methodologically advancing chemical kinetic modeling schemes and as a black-box approach to generate chemical kinetic models.

  13. Modeling of altered layer formation during reactive ion etching of GaAs

    Energy Technology Data Exchange (ETDEWEB)

    Mutzke, A. [Max-Planck-Institute of Plasmaphysics, EURATOM Association, D-17491 Greifswald (Germany); Rai, A., E-mail: Abha.Rai@ipp.mpg.de [Max-Planck-Institute of Plasmaphysics, EURATOM Association, D-17491 Greifswald (Germany); Schneider, R.; Angelin, E.J.; Hippler, R. [Institute of Physics, Ernst-Moritz-Arndt-University Greifswald, Felix-Hausdorff-Str.6, D-17489 Greifswald (Germany)

    2012-12-15

    Highlights: Black-Right-Pointing-Pointer Experimental result showing the preferential sputtering of GaAs (150 keV Ar{sup +} and thermal O on GaAs) during reactive ion beam etching (RIBE) has been reported. Black-Right-Pointing-Pointer A model based on binary collisions (SDTrimSP) is presented to simulate RIBE. Black-Right-Pointing-Pointer The model is used to explain the reported experimental data and also the results by Grigonis and co-workers [1]. - Abstract: The binary collision based SDTrimSP model has been used to simulate the reactive ion beam etching (RIBE) of GaAs in the presence of energetic Ar ions and thermal O atoms. It includes the collisional effects, diffusive processes and chemical reactions taking place in the system. The model parameters are fitted using the experimental observations of Grigonis and co-workers [1] and validated with the experimental results obtained during the GaAs ion etching presented in this paper. A detailed analysis is presented to understand the effect of the diffusive processes and the role of O during RIBE of GaAs. It is shown how the presence of damage caused by the energetic Ar coupled with the presence of thermal O opens up chemical reaction channels which eventually leads to the preferential sputtering of Ga observed at the ion etching facility at University of Greifswald.

  14. 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.

  15. 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

  16. 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

  17. The Reactive-Causal Architecture: Introducing an Emotion Model along with Theories of Needs

    Science.gov (United States)

    Aydin, Ali Orhan; Orgun, Mehmet Ali

    In the entertainment application area, one of the major aims is to develop believable agents. To achieve this aim, agents should be highly autonomous, situated, flexible, and display affect. The Reactive-Causal Architecture (ReCau) is proposed to simulate these core attributes. In its current form, ReCau cannot explain the effects of emotions on intelligent behaviour. This study aims is to further improve the emotion model of ReCau to explain the effects of emotions on intelligent behaviour. This improvement allows ReCau to be emotional to support the development of believable agents.

  18. Intercomparison of reactive transport models applied to degradation of a concrete / clay interface

    International Nuclear Information System (INIS)

    Burnol, A.; Blanc, P.; Tournassat, C.; Lassin, A.; Gaucher, E.C.

    2005-01-01

    Full text of publication follows: Assuming a future disposal of spent nuclear fuel in deep geologic formation of Callovian- Oxfordian argillite in France, concrete will be used extensively to construct the disposal chambers in the host formation, and also as radioactive waste containment material. After being sealed, the repository will become saturated with interstitial waters from the Callovian-Oxfordian argillite, which will produce high pH solutions through interaction with the concrete. The aggressiveness of these alkaline solutions may weaken the clay's confinement properties (bentonite and argillite) with respect to long-lived radionuclides by change of the mineralogy. Conversely, the clayey formation with a high partial pressure of CO 2 represents an aggressive media for the concrete. The hydrogeological and chemical reactions of deep-underground systems are therefore intimately coupled and reactive transport models are increasingly used for performance assessment of nuclear waste disposal [1]. The main objective of this study is to present an intercomparison study using different reactive transport codes, where among PHREEQC1D [2], PHAST [3] and TOUGHREACT [4] applied to determine, in space and time, the extension of the alkaline perturbation and the associated degradation of concrete. The calculations were carried out after the definition of a complete mineralogy for both media. The experimental work made in the European Ecoclay II project [5] allowed a selection of reaction paths and of new phases for the thermodynamic database. Calculations were carried out over a simulated period of 100,000 years at different temperatures. Results of the different codes are compared and discussed. [1] De Windt L., Burnol A., Montarnal P., Van Der Lee.J., (2003) Intercomparison of reactive transport models applied to UO 2 oxidative dissolution and uranium migration., Journal of Contaminant Hydrology, 61, 1-4, 303-312; [2] Parkhurst D.L., Appelo C.A.J. (1999) - User

  19. Comparison of the SASSYS/SAS4A radial core expansion reactivity feedback model and the empirical correlation for FFTF

    International Nuclear Information System (INIS)

    Wigeland, R.A.

    1987-01-01

    The present emphasis on inherent safety for LMR designs has resulted in a need to represent the various reactivity feedback mechanisms as accurately as possible. The dominant negative reactivity feedback has been found to result from radial expansion of the core for most postulated ATWS events. For this reason, a more detailed model for calculating the reactivity feedback from radial core expansion has been recently developed for use with the SASSYS/SAS4A Code System. The purpose of this summary is to present an extension to the model so that it is more suitable for handling a core restraint design as used in FFTF, and to compare the SASSYS/SAS4A results using this model to the empirical correlation presently being used to account for radial core expansion reactivity feedback to FFTF

  20. Reactivity of lignin and lignin models towards UV-assisted peroxide

    International Nuclear Information System (INIS)

    Sun, Y.P.; Wallis, A.F.A.; Nguyen, K.L.

    1997-01-01

    The comparative reactivities of a series of guaiacyl and syringyl lignin model compounds and their methylated analogues towards alkaline peroxide and UV-alkaline peroxide were investigated. The overall reaction was followed by monitoring the reduction of the substrate as a function of time, and in every case, the reaction showed pseudo-first-order kinetics. The reaction rates of most lignin models having identical sidechains with alkaline peroxide and with UV-alkaline peroxide were in the order syringyl guaiacyl 3,4,5-trimethoxyphenyl veratryl. Thus phenols react faster than their methyl ethers, and an extra ortho methoxyl group promotes the reaction. Lignin models possessing electron-donating sidechains had generally higher reaction rates than those with electron-withdrawing sidechains. The reaction rates of the series of benzoic acids were 2-4 times higher at pH 11 than at pH 5. UV-peroxide degradation of a eucalypt kraft lignin was faster than that of a pine kraft lignin, and degradation was 1.4-1.6 times faster at pH 11 than at pH 5. The data are consistent with the formation of higher amounts of reactive radicals under alkaline conditions, and aromatic rings with greater electronegativities promoting reactions with the radicals

  1. 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.

  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. Reactive transport modelling of a heating and radiation experiment in the Boom clay (Belgium)

    International Nuclear Information System (INIS)

    Montenegro, L.; Samper, J.; Delgado, J.

    2003-01-01

    Most countries around the world consider Deep Geological Repositories (DGR) as the most safe option for the final disposal of high level radioactive waste (HLW). DGR is based on adopting a system of multiple barriers between the HLW and the biosphere. Underground laboratories provide information about the behaviour of these barriers at real conditions. Here we present a reactive transport model for the CERBERUS experiment performed at the HADES underground laboratory at Mol (Belgium) in order to characterize the thermal (T), hydrodynamic (H) and geochemical (G) behaviour of the Boon clay. This experiment is unique because it addresses the combined effect of heat and radiation produced by the storage of HLW in a DGR. Reactive transport models which are solved with CORE, are used to perform quantitative predictions of Boom clay thermo-hydro-geochemical (THG) behaviour. Numerical results indicate that heat and radiation cause a slight oxidation near of the radioactive source, pyrite dissolution, a pH decrease and slight changes in the pore water chemical composition of the Boom clay. (Author) 33 refs

  5. 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

  6. Modeling reactive geochemical transport of concentrated aqueous solutions in variably saturated media

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Guoxiang; Zheng, Zuoping; Wan, Jiamin

    2004-01-28

    Concentrated aqueous solutions (CAS) have unique thermodynamic and physical properties. Chemical components in CAS are incompletely dissociated, especially those containing divalent or polyvalent ions. The problem is further complicated by the interaction between CAS flow processes and the naturally heterogeneous sediments. As the CAS migrates through the porous media, the composition may be altered subject to fluid-rock interactions. To effectively model reactive transport of CAS, we must take into account ion-interaction. A combination of the Pitzer ion-interaction and the ion-association model would be an appropriate way to deal with multiple-component systems if the Pitzer' parameters and thermodynamic data of dissolved components and the related minerals are available. To quantify the complicated coupling of CAS flow and transport, as well as the involved chemical reactions in natural and engineered systems, we have substantially extended an existing reactive biogeochemical transport code, BIO-CORE{sup 2D}{copyright}, by incorporating a comprehensive Pitzer ion-interaction model. In the present paper, the model, and two test cases against measured data were briefly introduced. Finally we present an application to simulate a laboratory column experiment studying the leakage of the high alkaline waste fluid stored in Hanford (a site of the U.S. Department of Energy, located in Washington State, USA). With the Pitzer ion-interaction ionic activity model, our simulation captures measured pH evolution. The simulation indicates that all the reactions controlling the pH evolution, including cation exchanges, mineral precipitation and dissolution, are coupled.

  7. 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.

  8. 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

    The mobilization of arsenic (As) to the groundwater was studied in a shallow Holocene aquifer on the Red River flood plain near Hanoi, Vietnam. The groundwater chemistry was investigated in a transect of 100 piezometers. Results show an anoxic aquifer featuring organic carbon decomposition......(III) but some As(V) is always found. Arsenic correlates well with NH4, relating its release to organic matter decomposition and the source of As appears to be the Fe-oxides being reduced. Part of the produced Fe(II) is apparently reprecipitated as siderite containing less As. Results from sediment extraction...... 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...

  9. 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.

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

    Science.gov (United States)

    Yu, Xin; Huang, Kuibang; Zheng, Miao

    2016-06-01

    A serious of experiments were designed and the results were represented in this paper, in which 2mm 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.

  11. 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.

  12. 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.

  13. 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

  14. 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.

  15. Modeling non-isothermal multiphase multi-species reactive chemical transport in geologic media

    Energy Technology Data Exchange (ETDEWEB)

    Tianfu Xu; Gerard, F.; Pruess, K.; Brimhall, G.

    1997-07-01

    The assessment of mineral deposits, the analysis of hydrothermal convection systems, the performance of radioactive, urban and industrial waste disposal, the study of groundwater pollution, and the understanding of natural groundwater quality patterns all require modeling tools that can consider both the transport of dissolved species as well as their interactions with solid (or other) phases in geologic media and engineered barriers. Here, a general multi-species reactive transport formulation has been developed, which is applicable to homogeneous and/or heterogeneous reactions that can proceed either subject to local equilibrium conditions or kinetic rates under non-isothermal multiphase flow conditions. Two numerical solution methods, the direct substitution approach (DSA) and sequential iteration approach (SIA) for solving the coupled complex subsurface thermo-physical-chemical processes, are described. An efficient sequential iteration approach, which solves transport of solutes and chemical reactions sequentially and iteratively, is proposed for the current reactive chemical transport computer code development. The coupled flow (water, vapor, air and heat) and solute transport equations are also solved sequentially. The existing multiphase flow code TOUGH2 and geochemical code EQ3/6 are used to implement this SIA. The flow chart of the coupled code TOUGH2-EQ3/6, required modifications of the existing codes and additional subroutines needed are presented.

  16. 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

  17. Residence-time framework for modeling multicomponent reactive transport in stream hyporheic zones

    Science.gov (United States)

    Painter, S. L.; Coon, E. T.; Brooks, S. C.

    2017-12-01

    Process-based models for transport and transformation of nutrients and contaminants in streams require tractable representations of solute exchange between the stream channel and biogeochemically active hyporheic zones. Residence-time based formulations provide an alternative to detailed three-dimensional simulations and have had good success in representing hyporheic exchange of non-reacting solutes. We extend the residence-time formulation for hyporheic transport to accommodate general multicomponent reactive transport. To that end, the integro-differential form of previous residence time models is replaced by an equivalent formulation based on a one-dimensional advection dispersion equation along the channel coupled at each channel location to a one-dimensional transport model in Lagrangian travel-time form. With the channel discretized for numerical solution, the associated Lagrangian model becomes a subgrid model representing an ensemble of streamlines that are diverted into the hyporheic zone before returning to the channel. In contrast to the previous integro-differential forms of the residence-time based models, the hyporheic flowpaths have semi-explicit spatial representation (parameterized by travel time), thus allowing coupling to general biogeochemical models. The approach has been implemented as a stream-corridor subgrid model in the open-source integrated surface/subsurface modeling software ATS. We use bedform-driven flow coupled to a biogeochemical model with explicit microbial biomass dynamics as an example to show that the subgrid representation is able to represent redox zonation in sediments and resulting effects on metal biogeochemical dynamics in a tractable manner that can be scaled to reach scales.

  18. 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.

  19. Towards a realistic approach to validation of reactive transport models for performance assessment

    International Nuclear Information System (INIS)

    Siegel, M.D.

    1993-01-01

    Performance assessment calculations are based on geochemical models that assume that interactions among radionuclides, rocks and groundwaters under natural conditions, can be estimated or bound by data obtained from laboratory-scale studies. The data include radionuclide distribution coefficients, measured in saturated batch systems of powdered rocks, and retardation factors measured in short-term column experiments. Traditional approaches to model validation cannot be applied in a straightforward manner to the simple reactive transport models that use these data. An approach to model validation in support of performance assessment is described in this paper. It is based on a recognition of different levels of model validity and is compatible with the requirements of current regulations for high-level waste disposal. Activities that are being carried out in support of this approach include (1) laboratory and numerical experiments to test the validity of important assumptions inherent in current performance assessment methodologies,(2) integrated transport experiments, and (3) development of a robust coupled reaction/transport code for sensitivity analyses using massively parallel computers

  20. 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.

  1. Reactive transport modelling of groundwater chemistry in a chalk aquifer at the watershed scale.

    Science.gov (United States)

    Mangeret, A; De Windt, L; Crançon, P

    2012-09-01

    This study investigates thermodynamics and kinetics of water-rock interactions in a carbonate aquifer at the watershed scale. A reactive transport model is applied to the unconfined chalk aquifer of the Champagne Mounts (France), by considering both the chalk matrix and the interconnected fracture network. Major element concentrations and main chemical parameters calculated in groundwater and their evolution along flow lines are in fair agreement with field data. A relative homogeneity of the aquifer baseline chemistry is rapidly reached in terms of pH, alkalinity and Ca concentration since calcite equilibrium is achieved over the first metres of the vadose zone. However, incongruent chalk dissolution slowly releases Ba, Mg and Sr in groundwater. Introducing dilution effect by rainwater infiltration and a local occurrence of dolomite improves the agreement between modelling and field data. The dissolution of illite and opal-CT, controlling K and SiO(2) concentrations in the model, can be approximately tackled by classical kinetic rate laws, but not the incongruent chalk dissolution. An apparent kinetic rate has therefore been fitted on field data by inverse modelling: 1.5×10(-5) mol(chalk)L (-1) water year (-1). Sensitivity analysis indicates that the CO(2) partial pressure of the unsaturated zone is a critical parameter for modelling the baseline chemistry over the whole chalk aquifer. Copyright © 2012 Elsevier B.V. All rights reserved.

  2. Multi-scale modeling of diffusion-controlled reactions in polymers: renormalisation of reactivity parameters.

    Science.gov (United States)

    Everaers, Ralf; Rosa, Angelo

    2012-01-07

    The quantitative description of polymeric systems requires hierarchical modeling schemes, which bridge the gap between the atomic scale, relevant to chemical or biomolecular reactions, and the macromolecular scale, where the longest relaxation modes occur. Here, we use the formalism for diffusion-controlled reactions in polymers developed by Wilemski, Fixman, and Doi to discuss the renormalisation of the reactivity parameters in polymer models with varying spatial resolution. In particular, we show that the adjustments are independent of chain length. As a consequence, it is possible to match reactions times between descriptions with different resolution for relatively short reference chains and to use the coarse-grained model to make quantitative predictions for longer chains. We illustrate our results by a detailed discussion of the classical problem of chain cyclization in the Rouse model, which offers the simplest example of a multi-scale descriptions, if we consider differently discretized Rouse models for the same physical system. Moreover, we are able to explore different combinations of compact and non-compact diffusion in the local and large-scale dynamics by varying the embedding dimension.

  3. 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.

  4. Reactive decontamination of absorbing thin film polymer coatings: model development and parameter determination

    Science.gov (United States)

    Varady, Mark; Mantooth, Brent; Pearl, Thomas; Willis, Matthew

    2014-03-01

    A continuum model of reactive decontamination in absorbing polymeric thin film substrates exposed to the chemical warfare agent O-ethyl S-[2-(diisopropylamino)ethyl] methylphosphonothioate (known as VX) was developed to assess the performance of various decontaminants. Experiments were performed in conjunction with an inverse analysis method to obtain the necessary model parameters. The experiments involved contaminating a substrate with a fixed VX exposure, applying a decontaminant, followed by a time-resolved, liquid phase extraction of the absorbing substrate to measure the residual contaminant by chromatography. Decontamination model parameters were uniquely determined using the Levenberg-Marquardt nonlinear least squares fitting technique to best fit the experimental time evolution of extracted mass. The model was implemented numerically in both a 2D axisymmetric finite element program and a 1D finite difference code, and it was found that the more computationally efficient 1D implementation was sufficiently accurate. The resulting decontamination model provides an accurate quantification of contaminant concentration profile in the material, which is necessary to assess exposure hazards.

  5. Efficient modeling of reactive transport phenomena by a multispecies random walk coupled to chemical equilibrium

    International Nuclear Information System (INIS)

    Pfingsten, W.

    1996-01-01

    Safety assessments for radioactive waste repositories require a detailed knowledge of physical, chemical, hydrological, and geological processes for long time spans. In the past, individual models for hydraulics, transport, or geochemical processes were developed more or less separately to great sophistication for the individual processes. Such processes are especially important in the near field of a waste repository. Attempts have been made to couple at least two individual processes to get a more adequate description of geochemical systems. These models are called coupled codes; they couple predominantly a multicomponent transport model with a chemical reaction model. Here reactive transport is modeled by the sequentially coupled code MCOTAC that couples one-dimensional advective, dispersive, and diffusive transport with chemical equilibrium complexation and precipitation/dissolution reactions in a porous medium. Transport, described by a random walk of multispecies particles, and chemical equilibrium calculations are solved separately, coupled only by an exchange term. The modular-structured code was applied to incongruent dissolution of hydrated silicate gels, to movement of multiple solid front systems, and to an artificial, numerically difficult heterogeneous redox problem. These applications show promising features with respect to applicability to relevant problems and possibilities of extensions

  6. 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

  7. Reactive transport modeling of interaction processes between clay stone and cement

    International Nuclear Information System (INIS)

    Windt, L. de; van der Lee, J.; Pellegrini, D.

    2001-01-01

    The disposal of radioactive wastes in clayey formations may require the use of large amounts of concrete and cement. The chemical interactions between these industrial materials and the host rock are modeled with the reactive transport code HYTEC for time scales and a geometry representative of disposal projects. The pH evolution, a key parameter in element mobility, is studied more specifically. It depends on several interdependent processes: i) diffusion of highly alkaline cement pore solution, ii) strong buffering related to important mineral transformations both in the cement and in the clay, and iii) cation exchange processes, beyond the zone of intense mineral transformations. In addition, precipitation of secondary minerals may lead to a partial or complete clogging of the pore space, almost stopping the propagation of the high pH plume. In a second step, preliminary results on the migration of strontium and uranium in these strongly coupled systems are presented as an example of transport parameter derivation. (authors)

  8. 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.

  9. Flow and nutrient dynamics in a subterranean estuary (Waquoit Bay, MA, USA) : Field data and reactive transport modeling

    NARCIS (Netherlands)

    Spiteri, C.; Slomp, C.P.; Charette, M.A.; Tuncay, K.; Meile, C.

    2008-01-01

    A two-dimensional (2D) reactive transport model is used to investigate the controls on nutrient (NO3-, NH4+, PO4) dynamics in a coastal aquifer. The model couples density-dependent flow to a reaction network which includes oxic degradation of organic matter, denitrification, iron oxide reduction,

  10. Nucleic acid reactivity: challenges for next-generation semiempirical quantum models.

    Science.gov (United States)

    Huang, Ming; Giese, Timothy J; York, Darrin M

    2015-07-05

    Semiempirical quantum models are routinely used to study mechanisms of RNA catalysis and phosphoryl transfer reactions using combined quantum mechanical (QM)/molecular mechanical methods. Herein, we provide a broad assessment of the performance of existing semiempirical quantum models to describe nucleic acid structure and reactivity to quantify their limitations and guide the development of next-generation quantum models with improved accuracy. Neglect of diatomic differential overlap and self-consistent density-functional tight-binding semiempirical models are evaluated against high-level QM benchmark calculations for seven biologically important datasets. The datasets include: proton affinities, polarizabilities, nucleobase dimer interactions, dimethyl phosphate anion, nucleoside sugar and glycosidic torsion conformations, and RNA phosphoryl transfer model reactions. As an additional baseline, comparisons are made with several commonly used density-functional models, including M062X and B3LYP (in some cases with dispersion corrections). The results show that, among the semiempirical models examined, the AM1/d-PhoT model is the most robust at predicting proton affinities. AM1/d-PhoT and DFTB3-3ob/OPhyd reproduce the MP2 potential energy surfaces of 6 associative RNA phosphoryl transfer model reactions reasonably well. Further, a recently developed linear-scaling "modified divide-and-conquer" model exhibits the most accurate results for binding energies of both hydrogen bonded and stacked nucleobase dimers. The semiempirical models considered here are shown to underestimate the isotropic polarizabilities of neutral molecules by approximately 30%. The semiempirical models also fail to adequately describe torsion profiles for the dimethyl phosphate anion, the nucleoside sugar ring puckers, and the rotations about the nucleoside glycosidic bond. The modeling of pentavalent phosphorus, particularly with thio substitutions often used experimentally as mechanistic

  11. 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

  12. 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

  13. 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.

  14. 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.

  15. 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

  16. 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

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

    International Nuclear Information System (INIS)

    Y. Chen

    2001-01-01

    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

  18. A reaction-based paradigm to model reactive chemical transport in groundwater with general kinetic and equilibrium reactions

    International Nuclear Information System (INIS)

    Zhang, Fan; Yeh, Gour-Tsyh; Parker, Jack C.; Brooks, Scott C; Pace, Molly; Kim, Young Jin; Jardine, Philip M.; Watson, David B.

    2007-01-01

    This paper presents a reaction-based water quality transport model in subsurface flow systems. Transport of chemical species with a variety of chemical and physical processes is mathematically described by M. partial differential equations (PDEs). Decomposition via Gauss-Jordan column reduction of the reaction network transforms M. species reactive transport equations into two sets of equations: a set of thermodynamic equilibrium equations representing NE equilibrium reactions and a set of reactive transport equations of M-NE kinetic-variables involving no equilibrium reactions (a kinetic-variable is a linear combination of species). The elimination of equilibrium reactions from reactive transport equations allows robust and efficient numerical integration. The model solves the PDEs of kinetic-variables rather than individual chemical species, which reduces the number of reactive transport equations and simplifies the reaction terms in the equations. A variety of numerical methods are investigated for solving the coupled transport and reaction equations. Simulation comparisons with exact solutions were performed to verify numerical accuracy and assess the effectiveness of various numerical strategies to deal with different application circumstances. Two validation examples involving simulations of uranium transport in soil columns are presented to evaluate the ability of the model to simulate reactive transport with complex reaction networks involving both kinetic and equilibrium reactions

  19. A reaction-based paradigm to model reactive chemical transport in groundwater with general kinetic and equilibrium reactions.

    Science.gov (United States)

    Zhang, Fan; Yeh, Gour-Tsyh; Parker, Jack C; Brooks, Scott C; Pace, Molly N; Kim, Young-Jin; Jardine, Philip M; Watson, David B

    2007-06-16

    This paper presents a reaction-based water quality transport model in subsurface flow systems. Transport of chemical species with a variety of chemical and physical processes is mathematically described by M partial differential equations (PDEs). Decomposition via Gauss-Jordan column reduction of the reaction network transforms M species reactive transport equations into two sets of equations: a set of thermodynamic equilibrium equations representing N(E) equilibrium reactions and a set of reactive transport equations of M-N(E) kinetic-variables involving no equilibrium reactions (a kinetic-variable is a linear combination of species). The elimination of equilibrium reactions from reactive transport equations allows robust and efficient numerical integration. The model solves the PDEs of kinetic-variables rather than individual chemical species, which reduces the number of reactive transport equations and simplifies the reaction terms in the equations. A variety of numerical methods are investigated for solving the coupled transport and reaction equations. Simulation comparisons with exact solutions were performed to verify numerical accuracy and assess the effectiveness of various numerical strategies to deal with different application circumstances. Two validation examples involving simulations of uranium transport in soil columns are presented to evaluate the ability of the model to simulate reactive transport with complex reaction networks involving both kinetic and equilibrium reactions.

  20. 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

  1. 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

  2. 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.

  3. Genetic Algorithms for Estimating Effective Parameters in a Lumped Reactor Model for Reactivity Predictions

    International Nuclear Information System (INIS)

    Marseguerra, Marzio; Zio, Enrico

    2001-01-01

    The control system of a reactor should be able to predict, in real time, the amount of reactivity to be inserted (e.g., by control rod movements and boron injection and dilution) to respond to a given electrical load demand or to undesired, accidental transients. The real-time constraint renders impractical the use of a large, detailed dynamic reactor code. One has, then, to resort to simplified analytical models with lumped effective parameters suitably estimated from the reactor data.The simple and well-known Chernick model for describing the reactor power evolution in the presence of xenon is considered and the feasibility of using genetic algorithms for estimating the effective nuclear parameters involved and the initial nonmeasurable xenon and iodine conditions is investigated. This approach has the advantage of counterbalancing the inherent model simplicity with the periodic reestimation of the effective parameter values pertaining to each reactor on the basis of its recent history. By so doing, other effects, such as burnup, are automatically taken into account

  4. Multiscale Modeling of PEEK Using Reactive Molecular Dynamics Modeling and Micromechanics

    Science.gov (United States)

    Pisani, William A.; Radue, Matthew; Chinkanjanarot, Sorayot; Bednarcyk, Brett A.; Pineda, Evan J.; King, Julia A.; Odegard, Gregory M.

    2018-01-01

    Polyether ether ketone (PEEK) is a high-performance, semi-crystalline thermoplastic that is used in a wide range of engineering applications, including some structural components of aircraft. The design of new PEEK-based materials requires a precise understanding of the multiscale structure and behavior of semi-crystalline PEEK. Molecular Dynamics (MD) modeling can efficiently predict bulk-level properties of single phase polymers, and micromechanics can be used to homogenize those phases based on the overall polymer microstructure. In this study, MD modeling was used to predict the mechanical properties of the amorphous and crystalline phases of PEEK. The hierarchical microstructure of PEEK, which combines the aforementioned phases, was modeled using a multiscale modeling approach facilitated by NASA's MSGMC. The bulk mechanical properties of semi-crystalline PEEK predicted using MD modeling and MSGMC agree well with vendor data, thus validating the multiscale modeling approach.

  5. 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

  6. 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

  7. 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

  8. A nonequilibrium model for reactive contaminant transport through fractured porous media: Model development and semianalytical solution

    Science.gov (United States)

    Joshi, Nitin; Ojha, C. S. P.; Sharma, P. K.

    2012-10-01

    In this study a conceptual model that accounts for the effects of nonequilibrium contaminant transport in a fractured porous media is developed. Present model accounts for both physical and sorption nonequilibrium. Analytical solution was developed using the Laplace transform technique, which was then numerically inverted to obtain solute concentration in the fracture matrix system. The semianalytical solution developed here can incorporate both semi-infinite and finite fracture matrix extent. In addition, the model can account for flexible boundary conditions and nonzero initial condition in the fracture matrix system. The present semianalytical solution was validated against the existing analytical solutions for the fracture matrix system. In order to differentiate between various sorption/transport mechanism different cases of sorption and mass transfer were analyzed by comparing the breakthrough curves and temporal moments. It was found that significant differences in the signature of sorption and mass transfer exists. Applicability of the developed model was evaluated by simulating the published experimental data of Calcium and Strontium transport in a single fracture. The present model simulated the experimental data reasonably well in comparison to the model based on equilibrium sorption assumption in fracture matrix system, and multi rate mass transfer model.

  9. Reactivity continuum modeling of leaf, root, and wood decomposition across biomes

    Science.gov (United States)

    Koehler, Birgit; Tranvik, Lars J.

    2015-07-01

    Large carbon dioxide amounts are released to the atmosphere during organic matter decomposition. Yet the large-scale and long-term regulation of this critical process in global carbon cycling by litter chemistry and climate remains poorly understood. We used reactivity continuum (RC) modeling to analyze the decadal data set of the "Long-term Intersite Decomposition Experiment," in which fine litter and wood decomposition was studied in eight biome types (224 time series). In 32 and 46% of all sites the litter content of the acid-unhydrolyzable residue (AUR, formerly referred to as lignin) and the AUR/nitrogen ratio, respectively, retarded initial decomposition rates. This initial rate-retarding effect generally disappeared within the first year of decomposition, and rate-stimulating effects of nutrients and a rate-retarding effect of the carbon/nitrogen ratio became more prevalent. For needles and leaves/grasses, the influence of climate on decomposition decreased over time. For fine roots, the climatic influence was initially smaller but increased toward later-stage decomposition. The climate decomposition index was the strongest climatic predictor of decomposition. The similar variability in initial decomposition rates across litter categories as across biome types suggested that future changes in decomposition may be dominated by warming-induced changes in plant community composition. In general, the RC model parameters successfully predicted independent decomposition data for the different litter-biome combinations (196 time series). We argue that parameterization of large-scale decomposition models with RC model parameters, as opposed to the currently common discrete multiexponential models, could significantly improve their mechanistic foundation and predictive accuracy across climate zones and litter categories.

  10. Improvements of the reactivity devices modeling for the advanced CANDU reactor

    International Nuclear Information System (INIS)

    Le Tellier, R.; Marleau, G.; Dahmani, M.; Hebert, A.

    2008-01-01

    In the context of the ACR TM (Advanced CANDU Reactor), 3D transport calculations are required in order to simulate the reactivity devices located perpendicularly to the fuel channels. The computational scheme that is usually used for CANDU-6 and ACR reactors is based on a simplified supercell geometry in which the fuel clusters and devices are replaced by annuli. Recently, an exact modeling of 3D supercell configurations was introduced within the framework of the ACR calculations. However, with such a model, fine meshing requirements lead to problems that are very demanding in terms of computational resources. In this paper, we present improvements introduced in the ACR context to reduce the cost of the 3D supercell calculations. Two avenues of investigations are reported. First, the introduction of an accelerated characteristics method permits to reduce the computational burden of such calculations involving a large number of regions. In addition, contrarily to CANDU-6 supercell configurations, the ACR 3D geometry is prismatic and consequently a special tracking procedure can be used. This approach introduces no approximation and is significantly faster than the general 3D tracking technique. Thanks to these modifications in the computational procedure, 3D supercell calculations with a level of mesh discretization comparable to 2D cell configurations become affordable for industrial applications

  11. 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.

  12. 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.

  13. 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

    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...... 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...... system of compounds (methanol, isobutene and MTBE) to a binary system ofelements (elements A and B). For a binary element system, a simple reactive McCabe-Thiele-type method (to determine the number of reactive stages) has been used. The reactive equilibrium curve is constructed through sequential...

  14. 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)

  15. Modelling Reactivity-Initiated-Accident Experiments With Falcon And SCANAIR: A Comparison Exercise

    International Nuclear Information System (INIS)

    Romano, A.; Wallin, H.; Zimmermann, M.A.

    2005-01-01

    A critical assessment is made of the state-of-the-art fuel performance code FALCON in the context of selected Reactivity Initiated Accident (RIA) experiments from the CABRI REP Na series, and contrasts its predictions against those of the extensively benchmarked SCANAIR (Version 3.2) code. The thermal fields in the fuel and cladding, the clad mechanical deformation, and the Fission Gas Release (FGR) are adopted as 'Figures of Merit' by which to judge code performance. Particular attention is paid to the importance of fission-gas-induced clad deformation (which is modelled in SCANAIR, but not in FALCON), relative to that driven by the fuel thermal expansion (which is modelled by both codes). The thermal fields calculated by the codes are in good agreement with each other, especially during the initial stages of the transients --- the adiabatic phase. Larger discrepancies are observed at later times, and are due to the different models applied to calculate the gap conductance. FALCON predicts clad permanent deformations at the end of the transients with a maximum deviation from the experimental measurements of about 20%. Generally, the code always tends to underpredict the measurements. SCANAIR performs similarly, but grossly overpredicts the permanent clad strain for the case involving a very energetic pulse. The fission-gas-driven clad deformation is only relevant for very fast pulse energy injection cases, which are not prototypical of the RIA transients expected in PWRs. The FGR models in FALCON do not capture the mechanism of 'burst-release' in the RIA transients, having been developed for steady-state irradiation conditions. This also explains why they performed poorly when applied to the fast-transient cases analyzed here. In contrast, the FGR results from SCANAIR are in satisfactory agreement with the experimental results. (author)

  16. 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

  17. 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

  18. Using a Mechanistic Reactive Transport Model to Represent Soil Organic Matter Dynamics and Climate Sensitivity

    Science.gov (United States)

    Guerry, N.; Riley, W. J.; Maggi, F.; Torn, M. S.; Kleber, M.

    2011-12-01

    The nature of long term Soil Organic Matter (SOM) dynamics is uncertain and the mechanisms involved are crudely represented in site, regional, and global models. Recent work challenging the paradigm that SOM is stabilized because of its sequential transformations to more intrinsically recalcitrant compounds motivated us to develop a mechanistic modeling framework that can be used to test hypotheses of SOM dynamics. We developed our C cycling model in TOUGHREACT, an established 3-dimensional reactive transport solver that accounts for multiple phases (aqueous, gaseous, sorbed), multiple species, advection and diffusion, and multiple microbial populations. Energy and mass exchange through the soil boundaries are accounted for via ground heat flux, rainfall, C sources (e.g., exudation, woody, leaf, root litter) and C losses (e.g., CO2 emissions and DOC deep percolation). SOM is categorized according to the various types of compounds commonly found in the above mentioned C sources and microbial byproducts, including poly- and monosaccharides, lignin, amino compounds, organic acids, nucleic acids, lipids, and phenols. Each of these compounds is accounted for by one or more representative species in the model. A reaction network was developed to describe the microbially-mediated processes and chemical interactions of these species, including depolymerization, microbial assimilation, respiration and deposition of byproducts, and incorporation of dead biomass into SOM stocks. Enzymatic reactions are characterized by Michaelis-Menten kinetics, with maximum reaction rates determined by the species' O/C ratio. Microbial activity is further regulated by soil moisture content, O2 availability, pH, and temperature. For the initial set of simulations, literature values were used to constrain microbial Monod parameters, Michaelis-Menten parameters, sorption parameters, physical protection, partitioning of microbial byproducts, and partitioning of litter inputs, although there is

  19. Incorporating Geochemical And Microbial Kinetics In Reactive Transport Models For Generation Of Acid Rock Drainage

    Science.gov (United States)

    Andre, B. J.; Rajaram, H.; Silverstein, J.

    2010-12-01

    diffusion model at the scale of a single rock is developed incorporating the proposed kinetic rate expressions. Simulations of initiation, washout and AMD flows are discussed to gain a better understanding of the role of porosity, effective diffusivity and reactive surface area in generating AMD. Simulations indicate that flow boundary conditions control generation of acid rock drainage as porosity increases.

  20. 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

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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

  6. Reactive flow modeling of small scale detonation failure experiments for a baseline non-ideal explosive

    Energy Technology Data Exchange (ETDEWEB)

    Kittell, David E.; Cummock, Nick R.; Son, Steven F. [School of Mechanical Engineering, Purdue University, West Lafayette, Indiana 47907 (United States)

    2016-08-14

    Small scale characterization experiments using only 1–5 g of a baseline ammonium nitrate plus fuel oil (ANFO) explosive are discussed and simulated using an ignition and growth reactive flow model. There exists a strong need for the small scale characterization of non-ideal explosives in order to adequately survey the wide parameter space in sample composition, density, and microstructure of these materials. However, it is largely unknown in the scientific community whether any useful or meaningful result may be obtained from detonation failure, and whether a minimum sample size or level of confinement exists for the experiments. In this work, it is shown that the parameters of an ignition and growth rate law may be calibrated using the small scale data, which is obtained from a 35 GHz microwave interferometer. Calibration is feasible when the samples are heavily confined and overdriven; this conclusion is supported with detailed simulation output, including pressure and reaction contours inside the ANFO samples. The resulting shock wave velocity is most likely a combined chemical-mechanical response, and simulations of these experiments require an accurate unreacted equation of state (EOS) in addition to the calibrated reaction rate. Other experiments are proposed to gain further insight into the detonation failure data, as well as to help discriminate between the role of the EOS and reaction rate in predicting the measured outcome.

  7. Biological stress reactivity as an index of the two polarities of the experience model.

    Science.gov (United States)

    Silva, Jaime R; Vivanco-Carlevari, Anastassia; Barrientos, Mauricio; Martínez, Claudio; Salazar, Luis A; Krause, Mariane

    2017-10-01

    The two-polarities model of personality argues that experience is organized around two axes: interpersonal relatedness and self-definition. Differential emphasis on one of these poles defines adaptive and pathological experiences, generating anaclitic or introjective tendencies. The anaclitic pattern, on one hand, has been conceptually related with an exaggerated emphasis on interpersonal relatedness. On the other hand, the introjective pattern has been connected to high levels of self-criticism. The aim of this study was to investigate the psychophysiological basis for this relationship. Specifically, we hypothesized that the anaclitic individual should have a higher biological reactivity to stress (BRS), measured by the cortisol concentration in saliva, in an interpersonal stress induction protocol (Trier Social Stress Test). Contrary to what was expected, the results indicated that introjective participants presented a higher BSR than the anaclitic group. Interestingly, in contrast to their higher BSR, the introjective group reported a diminished subjective stress in relation to the average. In the anaclitic group, a tendency that goes in the opposite direction was found. Theoretical implications of these findings were discussed. Copyright © 2017 Elsevier Ltd. All rights reserved.

  8. 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.

  9. Sensitivity and Uncertainty Analysis for coolant void reactivity in a CANDU Fuel Lattice Cell Model

    Energy Technology Data Exchange (ETDEWEB)

    Yoo, Seung Yeol; Shim, Hyung Jin [Seoul National University, Seoul (Korea, Republic of)

    2016-10-15

    In this study, the EPBM is implemented in Seoul National university Monte Carlo (MC) code, McCARD which has the k uncertainty evaluation capability by the adjoint-weighted perturbation (AWP) method. The implementation is verified by comparing the sensitivities of the k-eigenvalue difference to the microscopic cross sections computed by the DPBM and the direct subtractions for the TMI-1 pin-cell problem. The uncertainty of the coolant void reactivity (CVR) in a CANDU fuel lattice model due to the ENDF/B-VII.1 covariance data is calculated by its sensitivities estimated by the EPBM. The method based on the eigenvalue perturbation theory (EPBM) utilizes the 1st order adjoint-weighted perturbation (AWP) technique to estimate the sensitivity of the eigenvalue difference. Furthermore this method can be easily applied in a S/U analysis code system equipped with the eigenvalue sensitivity calculation capability. The EPBM is implemented in McCARD code and verified by showing good agreement with reference solution. Then the McCARD S/U analysis have been performed with the EPBM module for the CVR in CANDU fuel lattice problem. It shows that the uncertainty contributions of nu of {sup 235}U and gamma reaction of {sup 238}U are dominant.

  10. Acid groundwater in an anoxic aquifer: Reactive transport modelling of buffering processes

    International Nuclear Information System (INIS)

    Franken, Gudrun; Postma, Dieke; Duijnisveld, Wilhelmus H.M.; Boettcher, Juergen; Molson, John

    2009-01-01

    The acidification of groundwater, due to acid rain, was investigated in a Quaternary sandy aquifer in the Fuhrberger Feld, near Hannover, Germany. The groundwater, recharged through an area covered by a coniferous forest, had a pH in the range 4-5 down to a depth of 5 m. The evolution in groundwater chemistry along the flow path was investigated in a transect of multisamplers. A 2D groundwater flow model was established delineating the groundwater flow field and a groundwater flow velocity of around 80 m/a along the flow path was derived. Speciation calculations showed the groundwater to be close to equilibrium with the mineral jurbanite (AlOHSO 4 ) over the pH range 4.0-6.5. This suggests an accumulation of acid rain derived SO 4 2- in the aquifer sediment during the decades with high atmospheric S deposition. The groundwater has a pH of around 4.5 in the upstream part of the flow path increasing to near 6 further downstream. 1D reactive transport modelling, using PHREEQC, was used to analyze different combinations of buffering processes. The first model contains ion exchange in combination with jurbanite dissolution. At the ion exchange front Al 3+ is adsorbed leading to the dissolution of jurbanite and an increase in pH. Comparison with field data showed that the simulated increases in pH and alkalinity are much lower than observed in the field. The second model includes organic matter degradation. In addition to ion exchange and jurbanite dissolution, the model included the reduction of SO 4 2- and Fe-oxides as well as the precipitation of Fe sulfide. This model matches the field data well and illustrates the importance of redox processes for pH buffering in the Fuhrberg aquifer. The current progress of the acidification front is about 4 m/a. This corresponds to an average value of 150 a of acid input, which covers large historical variations. Remediation is expected to take the same time span because it requires desorption and neutralization of adsorbed Al 3

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

    KAUST Repository

    Mohan, Balaji; Jaasim, Mohammed; Ahmed, Ahfaz; Hernandez Perez, Francisco; Sim, Jaeheon; Roberts, William L.; Sarathy, Mani; Im, Hong G.

    2018-01-01

    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.

  12. 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.

  13. 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.

  14. 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

  15. 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.

  16. 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

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

    Energy Technology Data Exchange (ETDEWEB)

    Bratton, Robert Lawrence

    2002-04-01

    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. A

  18. 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.

  19. 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)

  20. Goethite surface reactivity: III. Unifying arsenate adsorption behavior through a variable crystal face - Site density model

    Science.gov (United States)

    Salazar-Camacho, Carlos; Villalobos, Mario

    2010-04-01

    goethite, may be performed for each preparation either by experimental determination of site saturation by an index ion (e.g., chromate), or by achieving congruency of proton adsorption data with those of ideal goethites when plotted as percentage of proton-reactive ( lbond2 FeOH + lbond2 Fe 3OH) sites occupied. The surface arsenate complexes proposed additionally explained: (1) the higher affinity of goethite for As(V) than for Cr(VI) at high pH, and thus the gentle slope of the arsenate pH adsorption edges; and (2) the lower adsorption capacity for As(V) than for Cr(VI) at low pH on low-surface area goethites, through incomplete lbond2 FeOH site occupancy of As(V). The model is very promising as a practical means of predicting the adsorption behavior of arsenate on any goethite preparation, and may extend to predictive capabilities for adsorption behavior of many other relevant oxyanions, as well as for explaining differences in ligand-promoted surface transformation processes on goethite as a function of particle size.

  1. Polyphenol-enriched berry extracts naturally modulate reactive proteins in model foods.

    Science.gov (United States)

    Lila, Mary Ann; Schneider, Maggie; Devlin, Amy; Plundrich, Nathalie; Laster, Scott; Foegeding, E Allen

    2017-12-13

    Healthy foods like polyphenol-rich berries and high quality edible proteins are in demand in today's functional food marketplace, but it can be difficult to formulate convenient food products with physiologically-relevant amounts of these ingredients and still maintain product quality. In part, this is because proteins can interact with other food ingredients and precipitate destabilizing events, which can disrupt food structure and diminish shelf life. Proteins in foods can also interact with human receptors to provoke adverse consequences such as allergies. When proteins and polyphenols were pre-aggregated into stable colloidal particles prior to use as ingredients, highly palatable food formulations (with reduced astringency of polyphenols) could be prepared, and the overall structural properties of food formulations were significantly improved. All of the nutritive and phytoactive benefits of the proteins and concentrated polyphenols remained highly bioavailable, but the protein molecules in the particle matrix did not self-aggregate into networks or react with other food ingredients. Both the drainage half-life (a marker of structural stability) and the yield stress (resistance to flow) of model foams made with the protein-polyphenol particles were increased in a dose-dependent manner. Of high significance in this complexation process, the reactive allergenic epitopes of certain proteins were effectively blunted by binding with polyphenols, attenuating the allergenicity of the food proteins. Porcine macrophages produced TNF-α proinflammatory cytokine when provoked with whey protein, but, this response was blocked completely when the cells were stimulated with particles that complexed whey protein with cinnamon-derived polyphenols. Cytokine and chemokine production characteristic of allergic reactions were blocked by the polyphenols, allowing for the potential creation of hypoallergenic protein-berry polyphenol enriched foods.

  2. Impaired sustained attention and altered reactivity to errors in an animal model of prenatal cocaine exposure.

    Science.gov (United States)

    Gendle, Mathew H; Strawderman, Myla S; Mactutus, Charles F; Booze, Rosemarie M; Levitsky, David A; Strupp, Barbara J

    2003-12-30

    Although correlations have been reported between maternal cocaine use and impaired attention in exposed children, interpretation of these findings is complicated by the many risk factors that differentiate cocaine-exposed children from SES-matched controls. For this reason, the present dose-response study (0, 0.5, 1.0, or 3.0 mg/kg cocaine HCl) was designed to explore the effect of prenatal cocaine exposure on visual attention in a rodent model, using an intravenous injection protocol that closely mimics the pharmacokinetic profile and physiological effects of human recreational cocaine use. In adulthood, animals were tested on an attention task in which the duration, location, and onset time of a brief visual cue varied randomly between trials. The 3.0 mg/kg exposed males committed significantly more omission errors than control males during the final 1/3 of each testing session, specifically on trials that followed an error, which implicates impaired sustained attention and increased reactivity to committing an error. During the final 1/3 of each testing session, the 0.5 and 1.0 mg/kg exposed females took longer to enter the testing alcove at trial onset, and failed to enter the alcove more frequently than control females. Because these effects were not seen in other tasks of similar duration and reinforcement density, these findings suggest an impairment of sustained attention. This inference is supported by the finding that the increase in omission errors in the final block of trials in each daily session (relative to earlier in the session) was significantly greater for the 1.0 mg/kg females than for controls, a trend also seen for the 0.5 mg/kg group. Unlike the cocaine-exposed males, who remain engaged in the task when attention is waning, the cocaine-exposed females appear to opt for another strategy; namely, refusing to participate when their ability to sustain attention is surpassed.

  3. 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

  4. Global modelling of the total OH reactivity: investigations on the “missing” OH sink and its atmospheric implications

    Directory of Open Access Journals (Sweden)

    V. Ferracci

    2018-05-01

    Full Text Available The hydroxyl radical (OH plays a crucial role in the chemistry of the atmosphere as it initiates the removal of most trace gases. A number of field campaigns have observed the presence of a missing OH sink in a variety of regions across the planet. A comparison of direct measurements of the OH loss frequency, also known as total OH reactivity (kOH, with the sum of individual known OH sinks (obtained via the simultaneous detection of species such as volatile organic compounds and nitrogen oxides indicates that, in some cases, up to 80 % of kOH is unaccounted for. In this work, the UM-UKCA chemistry-climate model was used to investigate the wider implications of the missing reactivity on the oxidising capacity of the atmosphere. Simulations of the present-day atmosphere were performed and the model was evaluated against an array of field measurements to verify that the known OH sinks were reproduced well, with a resulting good agreement found for most species. Following this, an additional sink was introduced to simulate the missing OH reactivity as an emission of a hypothetical molecule, X, which undergoes rapid reaction with OH. The magnitude and spatial distribution of this sink were underpinned by observations of the missing reactivity. Model runs showed that the missing reactivity accounted for on average 6 % of the total OH loss flux at the surface and up to 50 % in regions where emissions of the additional sink were high. The lifetime of the hydroxyl radical was reduced by 3 % in the boundary layer, whilst tropospheric methane lifetime increased by 2 % when the additional OH sink was included. As no OH recycling was introduced following the initial oxidation of X, these results can be interpreted as an upper limit of the effects of the missing reactivity on the oxidising capacity of the troposphere. The UM-UKCA simulations also allowed us to establish the atmospheric implications of the newly characterised reactions of peroxy

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

    International Nuclear Information System (INIS)

    Vasina, P; Hytkova, T; Elias, M

    2009-01-01

    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.

  6. 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)

  7. Spatial neutronics modelling to evaluate the temperature reactivity feedbacks in a lead-cooled fast reactor - 15288

    International Nuclear Information System (INIS)

    Lorenzi, S.; Cammi, A.; Luzzi, L.

    2015-01-01

    The qualitative and quantitative assessment of the thermal reactivity feedbacks occurring in a nuclear reactor is a crucial issue for the time-dependent evolution of the system and, in turn, it has a great impact on the development and validation of advanced control techniques. In the present work, in order to overcome the limitations of the classic Point Kinetics adopted in the control simulators, a spatial neutronics model, representing the neutron flux as sum of a spatial basis weighted by time-dependent coefficients, has been considered. The reference reactor is ALFRED, the European demonstrator of the Lead-cooled Fast Reactor technology. Average cross-sections for each fuel assembly, calculated by means of a Monte Carlo code, have been used to solve the partial differential equations of the neutron diffusion, exploiting the capabilities of the COMSOL software. Once obtained the spatial functions, the set of equations for studying the reactivity effects has been implemented in the MATLAB environment. Among the several temperature reactivity feedbacks, specific attention has been paid to the Doppler effect in the fuel and to the lead density effect. Several spatial bases have been calculated and their capability of representing the reactivity variation have been assessed. (authors)

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

    OpenAIRE

    Irastorza, Ramiro M.; Trujillo Guillen, Macarena; Martel Villagran, Jose; Berjano, Enrique

    2016-01-01

    This is an Accepted Manuscript of an article published by Taylor & Francis in International Journal of Hyperthermia on 10 Feb 2016, available online: http://www.tandfonline.com/10.3109/02656736.2015.1135998 Purpose: 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). Material and methods: We modelled a cortical OO consi...

  9. An Integral Model to Provide Reactive and Proactive Services in an Academic CSIRT Based on Business Intelligence

    OpenAIRE

    Walter Fuertes; Francisco Reyes; Paúl Valladares; Freddy Tapia; Theofilos Toulkeridis; Ernesto Pérez

    2017-01-01

    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, bein...

  10. An Efficient Computational Model to Predict Protonation at the Amide Nitrogen and Reactivity along the C–N Rotational Pathway

    Science.gov (United States)

    Szostak, Roman; Aubé, Jeffrey

    2015-01-01

    N-protonation of amides is critical in numerous biological processes, including amide bonds proteolysis and protein folding, as well as in organic synthesis as a method to activate amide bonds towards unconventional reactivity. A computational model enabling prediction of protonation at the amide bond nitrogen atom along the C–N rotational pathway is reported. Notably, this study provides a blueprint for the rational design and application of amides with a controlled degree of rotation in synthetic chemistry and biology. PMID:25766378

  11. Coordinated control of active and reactive power of distribution network with distributed PV cluster via model predictive control

    Science.gov (United States)

    Ji, Yu; Sheng, Wanxing; Jin, Wei; Wu, Ming; Liu, Haitao; Chen, Feng

    2018-02-01

    A coordinated optimal control method of active and reactive power of distribution network with distributed PV cluster based on model predictive control is proposed in this paper. The method divides the control process into long-time scale optimal control and short-time scale optimal control with multi-step optimization. The models are transformed into a second-order cone programming problem due to the non-convex and nonlinear of the optimal models which are hard to be solved. An improved IEEE 33-bus distribution network system is used to analyse the feasibility and the effectiveness of the proposed control method

  12. Modelling the dispersion and transport of reactive pollutants in a deep urban street canyon: Using large-eddy simulation

    International Nuclear Information System (INIS)

    Zhong, Jian; Cai, Xiao-Ming; Bloss, William James

    2015-01-01

    This study investigates the dispersion and transport of reactive pollutants in a deep urban street canyon with an aspect ratio of 2 under neutral meteorological conditions using large-eddy simulation. The spatial variation of pollutants is significant due to the existence of two unsteady vortices. The deviation of species abundance from chemical equilibrium for the upper vortex is greater than that for the lower vortex. The interplay of dynamics and chemistry is investigated using two metrics: the photostationary state defect, and the inferred ozone production rate. The latter is found to be negative at all locations within the canyon, pointing to a systematic negative offset to ozone production rates inferred by analogous approaches in environments with incomplete mixing of emissions. This study demonstrates an approach to quantify parameters for a simplified two-box model, which could support traffic management and urban planning strategies and personal exposure assessment. - Highlights: • Large-eddy simulation reproduces two unsteady vortices seen in a lab experiment. • Reactive pollutants in an urban street canyon exhibit significant spatial variation. • O 3 production rate inferred by the NO x -O 3 -steady-state-defect approach is discussed. • Ground level sourced pollutants are largely trapped within the lower vortex. • A method of quantifying parameters of a two-box model is developed. - Reactive pollutants in a deep street canyon exhibit significant spatial variation driven by two unsteady vortices. A method of quantifying parameters of a two-box model is developed

  13. 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.

  14. 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...... and activation energy in oxygen are estimated for each sample over a 100 K temperature range (cases vary from 573 to 885 K) and a maximum oxygen partial pressure range of 0.01-1 bar. For the different fuel samples reaction orders range fromn =0.65 to 0.78, and global activation energies are found in the narrow...... 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...

  15. Reactive Programming in Java

    CERN Document Server

    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.

  16. Analogue modelling of a reactivated, basement controlled strike-slip zone, Sierra de Albarracín, Spain: application of sandbox modelling to polyphase deformation

    NARCIS (Netherlands)

    Merten, S.; Smit, W.G.; Nieuwland, D.A.; Rondeel, H.E.

    2006-01-01

    This paper presents the results of an analogue modelling study on the reactivation of Riedel shears generated by basement-induced sinistral strike-slip faulting. It is based on a natural example in the Sierra de Albarracín, Iberian Range (Spain). The area has a polyphase deformation history, defined

  17. Atomistic-level non-equilibrium model for chemically reactive systems based on steepest-entropy-ascent quantum thermodynamics

    International Nuclear Information System (INIS)

    Li, Guanchen; Al-Abbasi, Omar; Von Spakovsky, Michael R

    2014-01-01

    This paper outlines an atomistic-level framework for modeling the non-equilibrium behavior of chemically reactive systems. The framework called steepest- entropy-ascent quantum thermodynamics (SEA-QT) is based on the paradigm of intrinsic quantum thermodynamic (IQT), which is a theory that unifies quantum mechanics and thermodynamics into a single discipline with wide applications to the study of non-equilibrium phenomena at the atomistic level. SEA-QT is a novel approach for describing the state of chemically reactive systems as well as the kinetic and dynamic features of the reaction process without any assumptions of near-equilibrium states or weak-interactions with a reservoir or bath. Entropy generation is the basis of the dissipation which takes place internal to the system and is, thus, the driving force of the chemical reaction(s). The SEA-QT non-equilibrium model is able to provide detailed information during the reaction process, providing a picture of the changes occurring in key thermodynamic properties (e.g., the instantaneous species concentrations, entropy and entropy generation, reaction coordinate, chemical affinities, reaction rate, etc). As an illustration, the SEA-QT framework is applied to an atomistic-level chemically reactive system governed by the reaction mechanism F + H 2 ↔ FH + H

  18. 2D and 3D CFD modelling of a reactive turbulent flow in a double shell supercritical water oxidation reactor

    International Nuclear Information System (INIS)

    Moussiere, S.; Roubaud, A.; Fournel, B.; Joussot-Dubien, C.; Boutin, O.; Guichardon, P.

    2012-01-01

    In order to design and define appropriate dimensions for a supercritical oxidation reactor, a comparative 2D and 3D simulation of the fluid dynamics and heat transfer during an oxidation process has been performed. The solver used is a commercial code, Fluent 6.2 (R). The turbulent flow field in the reactor, created by the stirrer, is taken into account with a k-omega model and a swirl imposed to the fluid. In the 3D case the rotation of the stirrer can be modelled using the sliding mesh model and the moving reference frame model. This work allows comparing 2D and 3D velocity and heat transfer calculations. The predicted values (mainly species concentrations and temperature profiles) are of the same order in both cases. The reactivity of the system is taken into account with a classical Eddy Dissipation Concept combustion model. Comparisons with experimental temperature measurements validate the ability of the CFD modelling to simulate the supercritical water oxidation reactive medium. Results indicate that the flow can be considered as plug flow-like and that heat transfer is strongly enhanced by the stirring. (authors)

  19. Modeling reactive transport processes in fractured rock using the time domain random walk approach within a dual-porosity framework

    Science.gov (United States)

    Roubinet, D.; Russian, A.; Dentz, M.; Gouze, P.

    2017-12-01

    Characterizing and modeling hydrodynamic reactive transport in fractured rock are critical challenges for various research fields and applications including environmental remediation, geological storage, and energy production. To this end, we consider a recently developed time domain random walk (TDRW) approach, which is adapted to reproduce anomalous transport behaviors and capture heterogeneous structural and physical properties. This method is also very well suited to optimize numerical simulations by memory-shared massive parallelization and provide numerical results at various scales. So far, the TDRW approach has been applied for modeling advective-diffusive transport with mass transfer between mobile and immobile regions and simple (theoretical) reactions in heterogeneous porous media represented as single continuum domains. We extend this approach to dual-continuum representations considering a highly permeable fracture network embedded into a poorly permeable rock matrix with heterogeneous geochemical reactions occurring in both geological structures. The resulting numerical model enables us to extend the range of the modeled heterogeneity scales with an accurate representation of solute transport processes and no assumption on the Fickianity of these processes. The proposed model is compared to existing particle-based methods that are usually used to model reactive transport in fractured rocks assuming a homogeneous surrounding matrix, and is used to evaluate the impact of the matrix heterogeneity on the apparent reaction rates for different 2D and 3D simple-to-complex fracture network configurations.

  20. Effect of chemical degradation on fluxes of reactive compounds – a study with a stochastic Lagrangian transport model

    Directory of Open Access Journals (Sweden)

    J. Rinne

    2012-06-01

    Full Text Available In the analyses of VOC fluxes measured above plant canopies, one usually assumes the flux above canopy to equal the exchange at the surface. Thus one assumes the chemical degradation to be much slower than the turbulent transport. We used a stochastic Lagrangian transport model in which the chemical degradation was described as first order decay in order to study the effect of the chemical degradation on above canopy fluxes of chemically reactive species. With the model we explored the sensitivity of the ratio of the above canopy flux to the surface emission on several parameters such as chemical lifetime of the compound, friction velocity, stability, and canopy density. Our results show that friction velocity and chemical lifetime affected the loss during transport the most. The canopy density had a significant effect if the chemically reactive compound was emitted from the forest floor. We used the results of the simulations together with oxidant data measured during HUMPPA-COPEC-2010 campaign at a Scots pine site to estimate the effect of the chemistry on fluxes of three typical biogenic VOCs, isoprene, α-pinene, and β-caryophyllene. Of these, the chemical degradation had a major effect on the fluxes of the most reactive species β-caryophyllene, while the fluxes of α-pinene were affected during nighttime. For these two compounds representing the mono- and sesquiterpenes groups, the effect of chemical degradation had also a significant diurnal cycle with the highest chemical loss at night. The different day and night time loss terms need to be accounted for, when measured fluxes of reactive compounds are used to reveal relations between primary emission and environmental parameters.

  1. Models for coolant void reactivity evaluation in Candu Generation II and III+

    International Nuclear Information System (INIS)

    Popov, Alexi V.; Chambon, Richard P.; Le Tellier, Romain; Marleau, Guy; Hebert, Alain

    2008-01-01

    In the simulation of large-break loss-of-coolant accidents, homogenised cross-sections from trans- port calculations are used. These are usually computed in single cells or lattices representative for an infinite repeated pattern. Large coolant accidents in Candu, however, usually exhibit a checkerboard pattern of cooled and voided channels represented by lattices. It is reasonable, therefore, that homogenised cross-sections be produced in assemblies of lattices. This allows simulating the checkerboard voiding pat- tern and more realistically reproducing the lattice boundary conditions. The result is better simulation of the accident and more precise evaluation of coolant-void reactivity. For the present study, homogenised cross-sections are generated in a 2x2 heterogeneous assembly of four lattices for Generation II and III+ Candu designs. Results of reactivity calculations with the reactor code are compared to those using the traditional method. The difference is significant for Generation III+ Candu. (authors)

  2. Effect of nonlinear void reactivity on bifurcation characteristics of a lumped-parameter model of a BWR: A study relevant to RBMK

    Energy Technology Data Exchange (ETDEWEB)

    Verma, Dinkar, E-mail: dinkar@iitk.ac.in [Nuclear Engineering and Technology Program, Indian Institute of Technology Kanpur, Kanpur 208 016 (India); Kalra, Manjeet Singh, E-mail: drmanjeet.singh@dituniversity.edu.in [DIT University, Dehradun 248 009 (India); Wahi, Pankaj, E-mail: wahi@iitk.ac.in [Department of Mechanical Engineering, Indian Institute of Technology Kanpur, Kanpur 208 016 (India)

    2017-04-15

    Highlights: • A simplified model with nonlinear void reactivity feedback is studied. • Method of multiple scales for nonlinear analysis and oscillation characteristics. • Second order void reactivity dominates in determining system dynamics. • Opposing signs of linear and quadratic void reactivity enhances global safety. - Abstract: In the present work, the effect of nonlinear void reactivity on the dynamics of a simplified lumped-parameter model for a boiling water reactor (BWR) is investigated. A mathematical model of five differential equations comprising of neutronics and thermal-hydraulics encompassing the nonlinearities associated with both the reactivity feedbacks and the heat transfer process has been used. To this end, we have considered parameters relevant to RBMK for which the void reactivity is known to be nonlinear. A nonlinear analysis of the model exploiting the method of multiple time scales (MMTS) predicts the occurrence of the two types of Hopf bifurcation, namely subcritical and supercritical, leading to the evolution of limit cycles for a range of parameters. Numerical simulations have been performed to verify the analytical results obtained by MMTS. The study shows that the nonlinear reactivity has a significant influence on the system dynamics. A parametric study with varying nominal reactor power and operating conditions in coolant channel has also been performed which shows the effect of change in concerned parameter on the boundary between regions of sub- and super-critical Hopf bifurcations in the space constituted by the two coefficients of reactivities viz. the void and the Doppler coefficient of reactivities. In particular, we find that introduction of a negative quadratic term in the void reactivity feedback significantly increases the supercritical region and dominates in determining the system dynamics.

  3. 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

  4. The Atmospheric Tomography Mission (ATom): Comparing the Chemical Climatology of Reactive Species and Air Parcels from Measurements and Global Models

    Science.gov (United States)

    Prather, M. J.; Flynn, C.; Wennberg, P. O.; Kim, M. J.; Ryerson, T. B.; Hanisco, T. F.; Diskin, G. S.; Daube, B. C.; Commane, R.; McKain, K.; Apel, E. C.; Blake, N. J.; Blake, D. R.; Elkins, J. W.; Hall, S.; Steenrod, S.; Strahan, S. E.; Lamarque, J. F.; Fiore, A. M.; Horowitz, L. W.; Murray, L. T.; Mao, J.; Shindell, D. T.; Wofsy, S. C.

    2017-12-01

    The NASA Atmospheric Tomography Mission (ATom) is building a photochemical climatology of the remote troposphere based on objective sampling and profiling transects over the Pacific and Atlantic Oceans. These statistics provide direct tests of chemistry-climate models. The choice of species focuses on those controlling primary reactivity (a.k.a. oxidative state) of the troposphere, specifically chemical tendencies of O3 and CH4. These key species include, inter alia, O3, CH4, CO, C2H6, other alkanes, alkenes, aromatics, NOx, HNO3, HO2NO2, PAN, other organic nitrates, H2O, HCHO, H2O2, CH3OOH. Three of the four ATom deployments are now complete, and data from the first two (ATom-1 & -2) have been released as of this talk (see espoarchive.nasa.gov/archive/browse/atom). The statistical distributions of key species are presented as 1D and 2D probability densities (PDs) and we focus here on the tropical and mid-latitude regions of the Pacific during ATom-1 (Aug) and -2 (Feb). PDs are computed from ATom observations and 6 global chemistry models over the tropospheric depth (0-12 km) and longitudinal extent of the observations. All data are weighted to achieve equal mass-weighting by latitude regimes to account for spatial sampling biases. The models are used to calculate the reactivity in each ATom air parcel. Reweighting parcels with loss of CH4 or production of O3, for example, allows us to identify which air parcels are most influential, including assessment of the importance of fine pollution layers in the most remote troposphere. Another photochemical climatology developed from ATom, and used to test models, includes the effect of clouds on photolysis rates. The PDs and reactivity-weighted PDs reveal important seasonal differences and similarities between the two campaigns and also show which species may be most important in controlling reactivities. They clearly identify some very specific failings in the modeled climatologies and help us evaluate the chemical

  5. Post-discharge evolution of reactive species in the water activated by a surface air plasma: a modeling study

    Science.gov (United States)

    Liu, Z. C.; Liu, D. X.; Chen, C.; Liu, Z. J.; Yang, A. J.; Rong, M. Z.; Chen, H. L.; Kong, M. G.

    2018-05-01

    Plasma-activated water (PAW) has been reported to sustain a bactericidal ability for months. However, many reactive species regarded as the main antibacterial agents in PAW have short lifetimes of less than one second. In order to explain the prolonged antibacterial ability of PAW and predict how to extend its effective time, we studied the post-discharge evolution of reactive species in PAW based on a system-level model reported previously. Three common storage conditions for PAW were considered within the post-discharge time of 14 d: (I) leaving the residual gas and PAW in the sealed reactor; (II) leaving PAW in the open air; (III) sealing the container of PAW. In comparison, storage condition III was the best condition to preserve the long-lived species including H2O2 and HNO2/, whereas storage condition I was the best method to preserve the short-lived species including OH, HO2 and ONOOH/ONOO‑. It suggests that the gas–liquid mass transfer plays an important role in the evolution of reactive species. We also found that O2NOOH/O2NOO‑ had an almost one order of magnitude higher concentration and a longer residue time than those of ONOOH/ONOO‑. This distinction suggests that the biological effect of O2NOOH/O2NOO‑ may be important.

  6. Chemical Modeling of the Reactivity of Short-Lived Greenhouse Gases: A Model Inter-Comparison Prescribing a Well-Measured, Remote Troposphere

    Science.gov (United States)

    Prather, Michael J.; Flynn, Clare M.; Zhu, Xin; Steenrod, Stephen D.; Strode, Sarah A.; Fiore, Arlene M.; Correa, Gustavo; Murray, Lee T.; Lamarque, Jean-Francois

    2018-01-01

    We develop a new protocol for merging in situ measurements with 3-D model simulations of atmospheric chemistry with the goal of integrating over the data to identify the most reactive air parcels in terms of tropospheric production and loss of the greenhouse gases ozone and methane. Presupposing that we can accurately measure atmospheric composition, we examine whether models constrained by such measurements agree on the chemical budgets for ozone and methane. In applying our technique to a synthetic data stream of 14,880 parcels along 180W, we are able to isolate the performance of the photochemical modules operating within their global chemistry-climate and chemistry-transport models, removing the effects of modules controlling tracer transport, emissions, and scavenging. Differences in reactivity across models are driven only by the chemical mechanism and the diurnal cycle of photolysis rates, which are driven in turn by temperature, water vapor, solar zenith angle, clouds, and possibly aerosols and overhead ozone, which are calculated in each model. We evaluate six global models and identify their differences and similarities in simulating the chemistry through a range of innovative diagnostics. All models agree that the more highly reactive parcels dominate the chemistry (e.g., the hottest 10% of parcels control 25-30% of the total reactivities), but do not fully agree on which parcels comprise the top 10%. Distinct differences in specific features occur, including the regions of maximum ozone production and methane loss, as well as in the relationship between photolysis and these reactivities. Unique, possibly aberrant, features are identified for each model, providing a benchmark for photochemical module development. Among the 6 models tested here, 3 are almost indistinguishable based on the inherent variability caused by clouds, and thus we identify 4, effectively distinct, chemical models. Based on this work, we suggest that water vapor differences in

  7. 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.

  8. 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.

  9. 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.

  10. 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.

  11. Modelling the effect of temperament on BMI through appetite reactivity and self-regulation in eating: a Structural Equation Modelling approach in young adolescents.

    Science.gov (United States)

    Godefroy, V; Trinchera, L; Romo, L; Rigal, N

    2016-04-01

    Appetitive traits and general temperament traits have both been correlated with adiposity and obesity in children. However, very few studies have tested structural models to identify the links between temperament, appetitive traits and adiposity in children. A validated structural model would help suggesting mechanisms to explain the impact of temperament on body mass index (BMI). In this study, we used Rothbart's heuristic definition of temperament as a starting point to define four appetitive traits, including two appetite reactivity dimensions (Appetite Arousal and Appetite Persistence) and two dimensions of self-regulation in eating (Self-regulation In Eating Without Hunger and Self-regulation in Eating Speed). We conducted a cross-sectional study in young adolescents to validate a structural model including these four appetitive traits, Effortful Control (a general temperament trait) and adiposity. A questionnaire assessing the four appetitive trait dimensions and Effortful Control was completed by adolescents from 10 to 14 years old (n=475), and their BMI-for-age was calculated (n=441). In total, 74% of the study participants were normal weight, 26% were overweight and 8% were obese. We then used structural equation modelling to test the structural model. We identified a well-fitting structural model (Comparative Fit Index=0.91; Root Mean Square Error of Approximation=0.04) that supports the hypothesis that Effortful Control impacts both dimensions of self-regulation in eating, which in turn are linked with both appetite reactivity dimensions. Moreover, Appetite Persistence is the only appetitive trait that was significantly related to adiposity (B=0.12; Pappetite reactivity and self-regulation in eating). Results suggest that young adolescents who exhibit high appetite reactivity but a low level of self-regulation in eating are at higher risk for excess adiposity.

  12. Topics in bound-state dynamical processes: semiclassical eigenvalues, reactive scattering kernels and gas-surface scattering models

    International Nuclear Information System (INIS)

    Adams, J.E.

    1979-05-01

    The difficulty of applying the WKB approximation to problems involving arbitrary potentials has been confronted. Recent work has produced a convenient expression for the potential correction term. However, this approach does not yield a unique correction term and hence cannot be used to construct the proper modification. An attempt is made to overcome the uniqueness difficulties by imposing a criterion which permits identification of the correct modification. Sections of this work are: semiclassical eigenvalues for potentials defined on a finite interval; reactive scattering exchange kernels; a unified model for elastic and inelastic scattering from a solid surface; and selective absorption on a solid surface

  13. Reactivities of some thiol collectors and their interactions with Ag (+1) ion by molecular modeling

    International Nuclear Information System (INIS)

    Yekeler, Hulya; Yekeler, Meftuni

    2004-01-01

    The most commonly used collectors for sulfide minerals in the mining industry are the thiol collectors for the recovery of these minerals from their associated gangues by froth flotation. For this reason, a great deal of attention has been paid to understand the attachment mechanism of thiol collectors to metal sulfide surfaces. The density functional theory (DFT) calculations at the B3LYP/3-21G* and B3LYP/6-31++G** levels were employed to propose the flotation responses of these thiol collectors, namely, diethyl dithiocarbamate, ethyl dithiocarbamate, ethyl dithiocarbonate, ethyl trithiocarbonate and ethyl dithiophosphate ions, and to study the interaction energies of these collectors with Ag (+1) ion in connection to acanthite (Ag 2 S) mineral. The calculated interaction energies, ΔE, were interpreted in terms of the highest occupied molecular orbital (HOMO) energies of the isolated collector ions. The results show that the HOMOs are strongly localized to the sulfur atoms and the HOMO energies can be used as a reactivity descriptor for the flotation ability of the thiol collectors. Using the HOMO and ΔE energies, the reactivity order of the collectors is found to be (C 2 H 5 ) 2 NCS 2 - > C 2 H 5 NHCS 2 - > C 2 H 5 OCS 2 - > C 2 H 5 SCS 2 - > (C 2 H 5 O)(OH)PS 2 - . The theoretically obtained results are in good agreement with the experimental data reported

  14. Biogeochemical Reactive Transport Model of the Redox Zone Experiment of the sp Hard Rock Laboratory in Sweden

    International Nuclear Information System (INIS)

    Molinero-Huguet, Jorge; Samper-Calvete, F. Javier; Zhang, Guoxiang; Yang, Changbing

    2004-01-01

    Underground facilities are being operated by several countries around the world for performing research and demonstration of the safety of deep radioactive waste repositories. The ''sp'' Hard Rock Laboratory is one such facility launched and operated by the Swedish Nuclear Fuel and Waste Management Company where various in situ experiments have been performed in fractured granites. One such experiment is the redox zone experiment, which aimed at evaluating the effects of the construction of an access tunnel on the hydrochemical conditions of a fracture zone. Dilution of the initially saline groundwater by fresh recharge water is the dominant process controlling the hydrochemical evolution of most chemical species, except for bicarbonate and sulfate, which unexpectedly increase with time. We present a numerical model of water flow, reactive transport, and microbial processes for the redox zone experiment. This model provides a plausible quantitatively based explanation for the unexpected evolution of bicarbonate and sulfate, reproduces the breakthrough curves of other reactive species, and is consistent with previous hydrogeological and solute transport models

  15. A chromate-contaminated site in southern Switzerland – Part 2: Reactive transport modeling to optimize remediation options

    International Nuclear Information System (INIS)

    Wanner, Christoph; Eggenberger, Urs; Mäder, Urs

    2012-01-01

    A 2D horizontal reactive transport model of a chromate-contaminated site near Rivera, Switzerland, was developed using the computer code CrunchFlow to evaluate site remediation strategies. Transport processes were defined according to the results of an existing hydrological model, and the definition of geochemical (reactive) processes is based on the results of a detailed mineralogical and geochemical site characterization leading to a comprehensive conceptual site model. Kinetics of naturally occurring Cr(VI) reduction by Fe(II) and natural solid organic matter is quantified by fitting measured Cr isotope ratios to a modeled 1D section along the best constrained flow line. The simulation of Cr isotope fractionation was also incorporated into the 2D model. Simulation of the measured present day Cr(VI) plume and δ 53 Cr value distribution was used for the 2D model calibration and corresponds to a situation where only monitored natural attenuation (MNA) is occurring. Other 2D model runs simulate alternate excavation scenarios. The simulations show that with an excavation of the top 2–4 m the groundwater Cr(VI) plume can be minimized, and that a deeper excavation depth only diminishes the plume if all the contaminants can be removed. A combination of an excavation of the top 2–4 m and monitoring of the ongoing natural Cr(VI) reduction is suggested as the most ecological and economical remediation strategy, even though a remaining time period with ongoing subsoil Cr(VI) contamination in the order of 1 ka is predicted.

  16. Optimal reactive power planning for distribution systems considering intermittent wind power using Markov model and genetic algorithm

    Science.gov (United States)

    Li, Cheng

    Wind farms, photovoltaic arrays, fuel cells, and micro-turbines are all considered to be Distributed Generation (DG). DG is defined as the generation of power which is dispersed throughout a utility's service territory and either connected to the utility's distribution system or isolated in a small grid. This thesis addresses modeling and economic issues pertaining to the optimal reactive power planning for distribution system with wind power generation (WPG) units. Wind farms are inclined to cause reverse power flows and voltage variations due to the random-like outputs of wind turbines. To deal with this kind of problem caused by wide spread usage of wind power generation, this thesis investigates voltage and reactive power controls in such a distribution system. Consequently static capacitors (SC) and transformer taps are introduced into the system and treated as controllers. For the purpose of getting optimum voltage and realizing reactive power control, the research proposes a proper coordination among the controllers like on-load tap changer (OLTC), feeder-switched capacitors. What's more, in order to simulate its uncertainty, the wind power generation is modeled by the Markov model. In that way, calculating the probabilities for all the scenarios is possible. Some outputs with consecutive and discrete values have been used for transition between successive time states and within state wind speeds. The thesis will describe the method to generate the wind speed time series from the transition probability matrix. After that, utilizing genetic algorithm, the optimal locations of SCs, the sizes of SCs and transformer taps are determined so as to minimize the cost or minimize the power loss, and more importantly improve voltage profiles. The applicability of the proposed method is verified through simulation on a 9-bus system and a 30-bus system respectively. At last, the simulation results indicate that as long as the available capacitors are able to sufficiently

  17. 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

  18. Reactive transport modelling to infer changes in soil hydraulic properties induced by non-conventional water irrigation

    Science.gov (United States)

    Valdes-Abellan, Javier; Jiménez-Martínez, Joaquín; Candela, Lucila; Jacques, Diederik; Kohfahl, Claus; Tamoh, Karim

    2017-06-01

    The use of non-conventional water (e.g., treated wastewater, desalinated water) for different purposes is increasing in many water scarce regions of the world. Its use for irrigation may have potential drawbacks, because of mineral dissolution/precipitation processes, such as changes in soil physical and hydraulic properties (e.g., porosity, permeability), modifying infiltration and aquifer recharge processes or blocking root growth. Prediction of soil and groundwater impacts is essential for achieving sustainable agricultural practices. A numerical model to solve unsaturated water flow and non-isothermal multicomponent reactive transport has been modified implementing the spatio-temporal evolution of soil physical and hydraulic properties. A long-term process simulation (30 years) of agricultural irrigation with desalinated water, based on a calibrated/validated 1D numerical model in a semi-arid region, is presented. Different scenarios conditioning reactive transport (i.e., rainwater irrigation, lack of gypsum in the soil profile, and lower partial pressure of CO2 (pCO2)) have also been considered. Results show that although boundary conditions and mineral soil composition highly influence the reactive processes, dissolution/precipitation of carbonate species is triggered mainly by pCO2, closely related to plant roots. Calcite dissolution occurs in the root zone, precipitation takes place under it and at the soil surface, which will lead a root growth blockage and a direct soil evaporation decrease, respectively. For the studied soil, a gypsum dissolution up to 40 cm depth is expected at long-term, with a general increase of porosity and hydraulic conductivity.

  19. 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.

  20. 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.

  1. Reactivities of some thiol collectors and their interactions with Ag (+1) ion by molecular modeling

    Energy Technology Data Exchange (ETDEWEB)

    Yekeler, Hulya; Yekeler, Meftuni

    2004-09-15

    The most commonly used collectors for sulfide minerals in the mining industry are the thiol collectors for the recovery of these minerals from their associated gangues by froth flotation. For this reason, a great deal of attention has been paid to understand the attachment mechanism of thiol collectors to metal sulfide surfaces. The density functional theory (DFT) calculations at the B3LYP/3-21G* and B3LYP/6-31++G** levels were employed to propose the flotation responses of these thiol collectors, namely, diethyl dithiocarbamate, ethyl dithiocarbamate, ethyl dithiocarbonate, ethyl trithiocarbonate and ethyl dithiophosphate ions, and to study the interaction energies of these collectors with Ag (+1) ion in connection to acanthite (Ag{sub 2}S) mineral. The calculated interaction energies, {delta}E, were interpreted in terms of the highest occupied molecular orbital (HOMO) energies of the isolated collector ions. The results show that the HOMOs are strongly localized to the sulfur atoms and the HOMO energies can be used as a reactivity descriptor for the flotation ability of the thiol collectors. Using the HOMO and {delta}E energies, the reactivity order of the collectors is found to be (C{sub 2}H{sub 5}){sub 2}NCS{sub 2}{sup -} > C{sub 2}H{sub 5}NHCS{sub 2}{sup -} > C{sub 2}H{sub 5}OCS{sub 2}{sup -} > C{sub 2}H{sub 5}SCS{sub 2}{sup -} > (C{sub 2}H{sub 5}O)(OH)PS{sub 2}{sup -}. The theoretically obtained results are in good agreement with the experimental data reported.

  2. 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

  3. 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.

  4. 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. Copyright © 2014 Elsevier B.V. All rights reserved.

  5. A post audit and inverse modeling in reactive transport: 50 years of artificial recharge in the Amsterdam Water Supply Dunes

    Science.gov (United States)

    Karlsen, R. H.; Smits, F. J. C.; Stuyfzand, P. J.; Olsthoorn, T. N.; van Breukelen, B. M.

    2012-08-01

    SummaryThis article describes the post audit and inverse modeling of a 1-D forward reactive transport model. The model simulates the changes in water quality following artificial recharge of pre-treated water from the river Rhine in the Amsterdam Water Supply Dunes using the PHREEQC-2 numerical code. One observation dataset is used for model calibration, and another dataset for validation of model predictions. The total simulation time of the model is 50 years, from 1957 to 2007, with recharge composition varying on a monthly basis and the post audit is performed 26 years after the former model simulation period. The post audit revealed that the original model could reasonably predict conservative transport and kinetic redox reactions (oxygen and nitrate reduction coupled to the oxidation of soil organic carbon), but showed discrepancies in the simulation of cation exchange. Conceptualizations of the former model were inadequate to accurately simulate water quality changes controlled by cation exchange, especially concerning the breakthrough of potassium and magnesium fronts. Changes in conceptualization and model design, including the addition of five flow paths, to a total of six, and the use of parameter estimation software (PEST), resulted in a better model to measurement fit and system representation. No unique parameter set could be found for the model, primarily due to high parameter correlations, and an assessment of the predictive error was made using a calibration constrained Monte-Carlo method, and evaluated against field observations. The predictive error was found to be low for Na+ and Ca2+, except for greater travel times, while the K+ and Mg2+ error was restricted to the exchange fronts at some of the flow paths. Optimized cation exchange coefficients were relatively high, especially for potassium, but still within the observed range in literature. The exchange coefficient for potassium agrees with strong fixation on illite, a main clay mineral in

  6. Slip reactivation model for the 2011 Mw9 Tohoku earthquake: Dynamic rupture, sea floor displacements and tsunami simulations.

    Science.gov (United States)

    Galvez, P.; Dalguer, L. A.; Rahnema, K.; Bader, M.

    2014-12-01

    The 2011 Mw9 Tohoku earthquake has been recorded with a vast GPS and seismic network given unprecedented chance to seismologists to unveil complex rupture processes in a mega-thrust event. In fact more than one thousand near field strong-motion stations across Japan (K-Net and Kik-Net) revealed complex ground motion patterns attributed to the source effects, allowing to capture detailed information of the rupture process. The seismic stations surrounding the Miyagi regions (MYGH013) show two clear distinct waveforms separated by 40 seconds. This observation is consistent with the kinematic source model obtained from the inversion of strong motion data performed by Lee's et al (2011). In this model two rupture fronts separated by 40 seconds emanate close to the hypocenter and propagate towards the trench. This feature is clearly observed by stacking the slip-rate snapshots on fault points aligned in the EW direction passing through the hypocenter (Gabriel et al, 2012), suggesting slip reactivation during the main event. A repeating slip on large earthquakes may occur due to frictional melting and thermal fluid pressurization effects. Kanamori & Heaton (2002) argued that during faulting of large earthquakes the temperature rises high enough creating melting and further reduction of friction coefficient. We created a 3D dynamic rupture model to reproduce this slip reactivation pattern using SPECFEM3D (Galvez et al, 2014) based on a slip-weakening friction with sudden two sequential stress drops . Our model starts like a M7-8 earthquake breaking dimly the trench, then after 40 seconds a second rupture emerges close to the trench producing additional slip capable to fully break the trench and transforming the earthquake into a megathrust event. The resulting sea floor displacements are in agreement with 1Hz GPS displacements (GEONET). The seismograms agree roughly with seismic records along the coast of Japan.The simulated sea floor displacement reaches 8-10 meters of

  7. Modeling of under-expanded reactive CO2-into-sodium jets, in the frame of sodium fast reactors

    International Nuclear Information System (INIS)

    Vivaldi, D.

    2013-01-01

    This PhD work was motivated by the investigations in the frame of supercritical CO 2 Brayton cycles as possible energy conversion cycles for the Sodium-cooled Fast nuclear Reactors (SFRs). This technology represents an alternative to conventional steam Rankine cycles, with the main advantage represented by the elimination of the accidental sodium-water reaction scenario. Nevertheless, CO 2 chemically reacts with sodium, through an exothermic reaction leading to solid reaction products, mainly sodium carbonate. Following an accidental leakage inside the sodium-CO 2 heat exchanger of a SFR, the CO 2 , having an operating pressure of about 200 bars, would be injected into the low-operating pressure liquid sodium, creating an under-expanded reactive CO 2 -into-sodium jet. The under-expanded jet features a sonic gas injection velocity and an under-expansion in the first region downstream the leakage, where the CO 2 is accelerated to supersonic velocities. The exothermic reaction between the CO 2 and the sodium causes an increasing of the temperature inside the heat exchanger. An experimental facility was built at CEA Cadarache, for the realization of CO 2 -into-sodium jets: this facility has provided preliminary results in terms of temperature variations inside the jet due to the exothermic reaction. However, this type of experimental tests are complicated to realize and to analyse, due to the technical difficulties of realizing the contact between CO 2 and sodium, and to the incertitude of temperature measurement inside a two-phase high velocity jet. It follows that a numerical model of this kind of jets is required, in order to understand the CO 2 -sodium kinetics of reaction inside the jet and being able to transpose the phenomenon to relevant SFR sodium-CO 2 heat exchangers. This would allow to understand the consequences of a leakage inside a sodium-CO 2 heat exchanger, in terms of, for instance, temperature profiles inside the heat exchanger and on tube surfaces

  8. 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

  9. Numerical algorithms based on Galerkin methods for the modeling of reactive interfaces in photoelectrochemical (PEC) solar cells

    Science.gov (United States)

    Harmon, Michael; Gamba, Irene M.; Ren, Kui

    2016-12-01

    This work concerns the numerical solution of a coupled system of self-consistent reaction-drift-diffusion-Poisson equations that describes the macroscopic dynamics of charge transport in photoelectrochemical (PEC) solar cells with reactive semiconductor and electrolyte interfaces. We present three numerical algorithms, mainly based on a mixed finite element and a local discontinuous Galerkin method for spatial discretization, with carefully chosen numerical fluxes, and implicit-explicit time stepping techniques, for solving the time-dependent nonlinear systems of partial differential equations. We perform computational simulations under various model parameters to demonstrate the performance of the proposed numerical algorithms as well as the impact of these parameters on the solution to the model.

  10. Role of Chemical Reactivity and Transition State Modeling for Virtual Screening.

    Science.gov (United States)

    Karthikeyan, Muthukumarasamy; Vyas, Renu; Tambe, Sanjeev S; Radhamohan, Deepthi; Kulkarni, Bhaskar D

    2015-01-01

    Every drug discovery research program involves synthesis of a novel and potential drug molecule utilizing atom efficient, economical and environment friendly synthetic strategies. The current work focuses on the role of the reactivity based fingerprints of compounds as filters for virtual screening using a tool ChemScore. A reactant-like (RLS) and a product- like (PLS) score can be predicted for a given compound using the binary fingerprints derived from the numerous known organic reactions which capture the molecule-molecule interactions in the form of addition, substitution, rearrangement, elimination and isomerization reactions. The reaction fingerprints were applied to large databases in biology and chemistry, namely ChEMBL, KEGG, HMDB, DSSTox, and the Drug Bank database. A large network of 1113 synthetic reactions was constructed to visualize and ascertain the reactant product mappings in the chemical reaction space. The cumulative reaction fingerprints were computed for 4000 molecules belonging to 29 therapeutic classes of compounds, and these were found capable of discriminating between the cognition disorder related and anti-allergy compounds with reasonable accuracy of 75% and AUC 0.8. In this study, the transition state based fingerprints were also developed and used effectively for virtual screening in drug related databases. The methodology presented here provides an efficient handle for the rapid scoring of molecular libraries for virtual screening.

  11. 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.

  12. 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.

  13. On the thermal stability for a model reactive flow with viscous dissipation

    International Nuclear Information System (INIS)

    Okoya, S.S.

    2006-12-01

    We study the thermal stability of a reactive flow of a third-grade fluid with viscous heating and chemical reaction between two horizontal flat plates, where the top is moving with a uniform speed and the bottom plate is fixed in the presence of an imposed pressure gradient. This study is a natural continuation of earlier work on rectilinear shear flows. The governing equations are non-dimensionalized and the resulting system of equations are not coupled. An approximate explicit solution is found for the flow velocity using homotopy - perturbation technique and the range of validity is determined. After the velocity is known, the heat transport may be analyzed. It is found that the temperature solution depends on the non-Newtonian material parameter of the fluid, Λ, viscous heating parameter, Γ, and an exponent, m. Attention is focused upon the disappearance of criticality of the solution set {β, δ, θ max } for various values of Λ, Γ and m, and the numerical computations are presented graphically to show salient features of the solution set. (author)

  14. 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

  15. A Model to Couple Flow, Thermal and Reactive Chemical Transport, and Geo-mechanics in Variably Saturated Media

    Science.gov (United States)

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

    2015-12-01

    This paper presents the development of a THMC (thermal-hydrology-mechanics-chemistry) process model in variably saturated media. The governing equations for variably saturated flow and reactive chemical transport are obtained based on the mass conservation principle of species transport supplemented with Darcy's law, constraint of species concentration, equation of states, and constitutive law of K-S-P (Conductivity-Degree of Saturation-Capillary Pressure). The thermal transport equation is obtained based on the conservation of energy. The geo-mechanic displacement is obtained based on the assumption of equilibrium. Conventionally, these equations have been implicitly coupled via the calculations of secondary variables based on primary variables. The mechanisms of coupling have not been obvious. In this paper, governing equations are explicitly coupled for all primary variables. The coupling is accomplished via the storage coefficients, transporting velocities, and conduction-dispersion-diffusion coefficient tensor; one set each for every primary variable. With this new system of equations, the coupling mechanisms become clear. Physical interpretations of every term in the coupled equations will be discussed. Examples will be employed to demonstrate the intuition and superiority of these explicit coupling approaches. Keywords: Variably Saturated Flow, Thermal Transport, Geo-mechanics, Reactive Transport.

  16. 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)

  17. 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

  18. 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.

  19. The reactivity of phenolic and non-phenolic residual kraft lignin model compounds with Mn(II)-peroxidase from Lentinula edodes.

    Science.gov (United States)

    Crestini, C; D'Annibale, A; Sermanni, G G; Saladino, R

    2000-02-01

    Three phenolic model compounds representing bonding patterns of residual kraft lignin were incubated with manganese peroxidase from Lentinula edodes. Extensive degradation of all the phenolic models, mainly occurring via side-chain benzylic oxidation, was observed. Among the tested model compounds the diphenylmethane alpha-5 phenolic model was found to be the most reactive, yielding several products showing oxidation and fragmentation at the bridging position. The non-phenolic 5-5' biphenyl and 5-5' diphenylmethane models were found unreactive.

  20. 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.

  1. 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

  2. Modeling the sorption dynamics of NaH using a reactive force field

    International Nuclear Information System (INIS)

    Ojwang, J. G. O.; Santen, Rutger van; Kramer, Gert Jan; Duin, Adri C. T. van; Goddard, William A. III

    2008-01-01

    We have parametrized a reactive force field for NaH, ReaxFF NaH , against a training set of ab initio derived data. To ascertain that ReaxFF NaH is properly parametrized, a comparison between ab initio heats of formation of small representative NaH clusters with ReaxFF NaH was done. The results and trend of ReaxFF NaH are found to be consistent with ab initio values. Further validation includes comparing the equations of state of condensed phases of Na and NaH as calculated from ab initio and ReaxFF NaH . There is a good match between the two results, showing that ReaxFF NaH is correctly parametrized by the ab initio training set. ReaxFF NaH has been used to study the dynamics of hydrogen desorption in NaH particles. We find that ReaxFF NaH properly describes the surface molecular hydrogen charge transfer during the abstraction process. Results on heat of desorption versus cluster size shows that there is a strong dependence on the heat of desorption on the particle size, which implies that nanostructuring enhances desorption process. To gain more insight into the structural transformations of NaH during thermal decomposition, we performed a heating run in a molecular dynamics simulation. These runs exhibit a series of drops in potential energy, associated with cluster fragmentation and desorption of molecular hydrogen. This is consistent with experimental evidence that NaH dissociates at its melting point into smaller fragments

  3. Assessment of the TASS 1-D neutronics model for the westinghouse and ABB-CE type PWR reactivity induced transients

    International Nuclear Information System (INIS)

    Choi, J.D.; Yoon, H.Y.; Um, K.S.; Kim, H.C.; Sim, S.K.

    1997-01-01

    Best estimate transient analysis code, TASS, has been developed for the normal and transient simulation of the Westinghouse and ABB-CE type PWRs. TASS thermal hydraulic model is based on the non-homogeneous, non-equilibrium two-phase continuity, energy and mixture momentum equations with constitutive relations for closure. Core neutronics model employs both the point kinetics and one-dimensional neutron diffusion model. Semi-implicit numerical scheme is used to solve the discretized finite difference equations. TASS one dimensional neutronics core model has been assessed through the reactivity induced transient analyses for the KORI-3, three loop Westinghouse PWR, and Younggwang-3 (YGN-3), two-loop ABB-CE PWR, nuclear power plants currently operating in Korea. The assessment showed that the TASS one dimensional neutronics core model can be applied for the Westinghouse and ABB-CE type PWRs to gain thermal margin which is necessary for a potential use of the high fuel burnup, extended fuel cycle, power upgrading and for the plant life extension

  4. 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.

  5. Probabilistic, sediment-geochemical parameterisation of the groundwater compartment of the Netherlands for spatially distributed, reactive transport modelling

    Science.gov (United States)

    Janssen, Gijs; Gunnink, Jan; van Vliet, Marielle; Goldberg, Tanya; Griffioen, Jasper

    2017-04-01

    Pollution of groundwater aquifers with contaminants as nitrate is a common problem. Reactive transport models are useful to predict the fate of such contaminants and to characterise the efficiency of mitigating or preventive measures. Parameterisation of a groundwater transport model on reaction capacity is a necessary step during building the model. Two Dutch, national programs are combined to establish a methodology for building a probabilistic model on reaction capacity of the groundwater compartment at the national scale: the Geological Survey program and the NHI Netherlands Hydrological Instrument program. Reaction capacity is considered as a series of geochemical characteristics that control acid/base condition, redox condition and sorption capacity. Five primary reaction capacity variables are characterised: 1. pyrite, 2. non-pyrite, reactive iron (oxides, siderite and glauconite), 3. clay fraction, 4. organic matter and 5. Ca-carbonate. Important reaction capacity variables that are determined by more than one solid compound are also deduced: 1. potential reduction capacity (PRC) by pyrite and organic matter, 2. cation-exchange capacity (CEC) by organic matter and clay content, 3. carbonate buffering upon pyrite oxidation (CPBO) by carbonate and pyrite. Statistical properties of these variables are established based on c. 16,000 sediment geochemical analyses. The first tens of meters are characterised based on 25 regions using combinations of lithological class and geological formation as strata. Because of both less data and more geochemical uniformity, the deeper subsurface is characterised in a similar way based on 3 regions. The statistical data is used as input in an algoritm that probabilistically calculates the reaction capacity per grid cell. First, the cumulative frequency distribution (cfd) functions are calculated from the statistical data for the geochemical strata. Second, all voxel cells are classified into the geochemical strata. Third, the

  6. 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.

  7. Application of kinetic models to the design of a calcite permeable reactive barrier (PRB) for fluoride remediation.

    Science.gov (United States)

    Cai, Qianqian; Turner, Brett D; Sheng, Daichao; Sloan, Scott

    2018-03-01

    The kinetics of fluoride sorption by calcite in the presence of metal ions (Co, Mn, Cd and Ba) have been investigated and modelled using the intra-particle diffusion (IPD), pseudo-second order (PSO), and the Hill 4 and Hill 5 kinetic models. Model comparison using the Akaike Information Criterion (AIC), the Schwarz Bayseian Information Criterion (BIC) and the Bayes Factor allows direct comparison of model results irrespective of the number of model parameters. Information Criterion results indicate "very strong" evidence that the Hill 5 model was the best fitting model for all observed data due to its ability to fit sigmoidal data, with confidence contour analysis showing the model parameters were well constrained by the data. Kinetic results were used to determine the thickness of a calcite permeable reactive barrier required to achieve up to 99.9% fluoride removal at a groundwater flow of 0.1 m.day -1 . Fluoride removal half-life (t 0.5 ) values were found to increase in the order Ba ≈ stonedust (a 99% pure natural calcite) barrier width of 0.97 ± 0.02 m was found to be required for the fluoride/calcite (stonedust) only system when using no factor of safety, whilst in the presence of Mn and Co, the width increased to 2.76 ± 0.28 and 19.83 ± 0.37 m respectively. In comparison, the PSO model predicted a required barrier thickness of ∼46.0, 62.6 & 50.3 m respectively for the fluoride/calcite, Mn and Co systems under the same conditions. Crown Copyright © 2017. Published by Elsevier Ltd. All rights reserved.

  8. Modelling the dispersion and transport of reactive pollutants in a deep urban street canyon: using large-eddy simulation.

    Science.gov (United States)

    Zhong, Jian; Cai, Xiao-Ming; Bloss, William James

    2015-05-01

    This study investigates the dispersion and transport of reactive pollutants in a deep urban street canyon with an aspect ratio of 2 under neutral meteorological conditions using large-eddy simulation. The spatial variation of pollutants is significant due to the existence of two unsteady vortices. The deviation of species abundance from chemical equilibrium for the upper vortex is greater than that for the lower vortex. The interplay of dynamics and chemistry is investigated using two metrics: the photostationary state defect, and the inferred ozone production rate. The latter is found to be negative at all locations within the canyon, pointing to a systematic negative offset to ozone production rates inferred by analogous approaches in environments with incomplete mixing of emissions. This study demonstrates an approach to quantify parameters for a simplified two-box model, which could support traffic management and urban planning strategies and personal exposure assessment. Copyright © 2015 Elsevier Ltd. All rights reserved.

  9. Investigating Natural Analogues for Co{sub 2} Sequestration in Ultra Mafic Rocks: A Reactive Transport Modelling Approach

    Energy Technology Data Exchange (ETDEWEB)

    Gherardi, F. [Istituto di Geoscienze e Georisorse, Consiglio Nazionale delle Ricerche, Pisa (Italy)

    2013-07-15

    Serpentinites of Ligurian ophiolites are studied as natural analogues for CO{sub 2} mineral sequestration in Italy. Mineralogical and geochemical observations indicate that silicification and carbonation are typical alteration processes induced by the interaction of CO{sub 2} charged fluids with pristine ultramafic rocks. Multicomponent reactive transport models have been applied to reproduce natural patterns and investigate carbon sequestration efficiency under high P{sub CO2} conditions. Temporal changes in porosity and permeability are predicted to affect the spatial and temporal occurrence of secondary minerals. The feedback between mineralogical transformations and transport properties of the geological media emerges as a key factor controlling the mineral carbonation potential of the investigated ultramafic rocks. (author)

  10. Neutral-point voltage dynamic model of three-level NPC inverter for reactive load

    DEFF Research Database (Denmark)

    Maheshwari, Ram Krishan; Munk-Nielsen, Stig; Busquets-Monge, Sergio

    2012-01-01

    A three-level neutral-point-clamped inverter needs a controller for the neutral-point voltage. Typically, the controller design is based on a dynamic model. The dynamic model of the neutral-point voltage depends on the pulse width modulation technique used for the inverter. A pulse width modulati...

  11. 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...

  12. 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

  13. Development of a Two-dimensional Thermohydraulic Hot Pool Model and ITS Effects on Reactivity Feedback during a UTOP in Liquid Metal Reactors

    International Nuclear Information System (INIS)

    Lee, Yong Bum; Jeong, Hae Yong; Cho, Chung Ho; Kwon, Young Min; Ha, Kwi Seok; Chang, Won Pyo; Suk, Soo Dong; Hahn, Do Hee

    2009-01-01

    The existence of a large sodium pool in the KALIMER, a pool-type LMR developed by the Korea Atomic Energy Research Institute, plays an important role in reactor safety and operability because it determines the grace time for operators to cope with an abnormal event and to terminate a transient before reactor enters into an accident condition. A two-dimensional hot pool model has been developed and implemented in the SSC-K code, and has been successfully applied for the assessment of safety issues in the conceptual design of KALIMER and for the analysis of anticipated system transients. The other important models of the SSC-K code include a three-dimensional core thermal-hydraulic model, a reactivity model, a passive decay heat removal system model, and an intermediate heat transport system and steam generation system model. The capability of the developed two-dimensional hot pool model was evaluated with a comparison of the temperature distribution calculated with the CFX code. The predicted hot pool coolant temperature distributions obtained with the two-dimensional hot pool model agreed well with those predicted with the CFX code. Variations in the temperature distribution of the hot pool affect the reactivity feedback due to an expansion of the control rod drive line (CRDL) immersed in the pool. The existing CRDL reactivity model of the SSC-K code has been modified based on the detailed hot pool temperature distribution obtained with the two-dimensional pool model. An analysis of an unprotected transient over power with the modified reactivity model showed an improved negative reactivity feedback effect

  14. Thermal-mechanical-chemical responses of polymer-bonded explosives using a mesoscopic reactive model under impact loading.

    Science.gov (United States)

    Wang, XinJie; Wu, YanQing; Huang, FengLei

    2017-01-05

    A mesoscopic framework is developed to quantify the thermal-mechanical-chemical responses of polymer-bonded explosive (PBX) samples under impact loading. A mesoscopic reactive model is developed for the cyclotetramethylenetetranitramine (HMX) crystal, which incorporates nonlinear elasticity, crystal plasticity, and temperature-dependent chemical reaction. The proposed model was implemented in the finite element code ABAQUS by the user subroutine VUMAT. A series of three-dimensional mesoscale models were constructed and calculated under low-strength impact loading scenarios from 100m/s to 600m/s where only the first wave transit is studied. Crystal anisotropy and microstructural heterogeneity are responsible for the nonuniform stress field and fluctuations of the stress wave front. At a critical impact velocity (≥300m/s), a chemical reaction is triggered because the temperature contributed by the volumetric and plastic works is sufficiently high. Physical quantities, including stress, temperature, and extent of reaction, are homogenized from those across the microstructure at the mesoscale to compare with macroscale measurements, which will advance the continuum-level models. The framework presented in this study has important implications in understanding hot spot ignition processes and improving predictive capabilities in energetic materials. Copyright © 2016 Elsevier B.V. All rights reserved.

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

    KAUST Repository

    El Gharamti, Mohamad; Valstar, Johan R.; Hoteit, Ibrahim

    2014-01-01

    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.

  16. 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.

  17. Modeling of reactive chemical transport of leachates from a utility fly-ash disposal site

    International Nuclear Information System (INIS)

    Apps, J.A.; Zhu, M.; Kitanidis, P.K.; Freyberg, D.L.; Ronan, A.D.; Itakagi, S.

    1991-04-01

    Fly ash from fossil-fuel power plants is commonly slurried and pumped to disposal sites. The utility industry is interested in finding out whether any hazardous constituents might leach from the accumulated fly ash and contaminate ground and surface waters. To evaluate the significance of this problem, a representative site was selected for modeling. FASTCHEM, a computer code developed for the Electric Power Research Institute, was utilized for the simulation of the transport and fate of the fly-ash leachate. The chemical evolution of the leachate was modeled as it migrated along streamtubes defined by the flow model. The modeling predicts that most of the leachate seeps through the dam confining the ash pond. With the exception of ferrous, manganous, sulfate and small amounts of nickel ions, all other dissolved constituents are predicted to discharge at environmentally acceptable concentrations

  18. RESEARCH ACTIVITIES AT U.S. GOVERNMENT AGENCIES IN SUBSURFACE REACTIVE TRANSPORT MODELING

    Science.gov (United States)

    The fate of contaminants in the environment is controlled by both chemical reactions and transport phenomena in the subsurface. Our ability to understand the significance of these processes over time requires an accurate conceptual model that incorporates the various mechanisms ...

  19. 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

  20. 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...

  1. Modeling the transport of chemical warfare agents and simulants in polymeric substrates for reactive decontamination

    Science.gov (United States)

    Pearl, Thomas; Mantooth, Brent; Varady, Mark; Willis, Matthew

    2014-03-01

    Chemical warfare agent simulants are often used for environmental testing in place of highly toxic agents. This work sets the foundation for modeling decontamination of absorbing polymeric materials with the focus on determining relationships between agents and simulants. The correlations of agents to simulants must consider the three way interactions in the chemical-material-decontaminant system where transport and reaction occur in polymer materials. To this end, diffusion modeling of the subsurface transport of simulants and live chemical warfare agents was conducted for various polymer systems (e.g., paint coatings) with and without reaction pathways with applied decontamination. The models utilized 1D and 2D finite difference diffusion and reaction models to simulate absorption and reaction in the polymers, and subsequent flux of the chemicals out of the polymers. Experimental data including vapor flux measurements and dynamic contact angle measurements were used to determine model input parameters. Through modeling, an understanding of the relationship of simulant to live chemical warfare agent was established, focusing on vapor emission of agents and simulants from materials.

  2. 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.

  3. 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.

  4. Ameliorative effects of low dose/low dose-rate irradiation on reactive oxygen species-related diseases model mice

    International Nuclear Information System (INIS)

    Nomura, Takaharu

    2008-01-01

    Living organisms have developed complex biological system which protects themselves against environmental radiation, and irradiation with proper dose, dose-rate and irradiation time can stimulate their biological responses against oxidative stress evoked by the irradiation. Because reactive oxygen species are involved in various human diseases, non-toxic low dose/low dose-rate radiation can be utilized for the amelioration of such diseases. In this study, we used mouse experimental models for fatty liver, nephritis, diabetes, and ageing to elucidate the ameliorative effect of low dose/low dose-rate radiation in relation to endogenous antioxidant activity. Single irradiation at 0.5 Gy ameliorates carbon tetrachloride-induced fatty liver. The irradiation increases hepatic anti-oxidative system involving glutathione and glutathione peroxidase, suggesting that endogenous radical scavenger is essential for the ameliorative effect of low dose radiation on carbon tetrachloride-induced fatty liver. Single irradiation at 0.5 Gy ameliorates ferric nitrilotriacetate-induced nephritis. The irradiation increases catalase and decreases superoxide dismutase in kidney. The result suggests that low dose radiation reduced generation of hydroxide radical generation by reducing cellular hydroperoxide level. Single irradiation at 0.5 Gy at 12 week of age ameliorates incidence of type I diabetes in non-obese diabetic (NOD) mice through the suppression of inflammatory activity of splenocytes, and resultant apoptosis of β-cells in pancreas. The irradiation activities of superoxide dismutase and catalase, which coordinately diminish intracellular reactive oxygen species. Continuous irradiation at 0.70 mGy/hr from 10 week of age elongates life span, and suppresses alopecia in type II diabetesmice. The irradiation improved glucose clearance without affecting insulin-resistance, and increased pancreatic catalase activity. The results suggest that continuous low dose-rate irradiation protect

  5. KBS-3H. Reactive transport modelling of iron-bentonite interactions, an update for the Olkiluoto case

    International Nuclear Information System (INIS)

    Birgersson, M.; Wersin, P.

    2014-03-01

    According to the KBS-3H concept, each copper canister containing spent nuclear fuel will be surrounded by a bentonite buffer and a perforated cylinder. The originally planned material for the perforated steel cylinder shell has been carbon steel. After emplacement, the steel material will corrode anaerobically in contact with water and generate hydrogen, iron species and hydroxyl ions. Iron corrosion products will be formed at the steel surface, but in addition, the released species may interact with the clay and lead to undesirable effects, such as montmorillonite transformation and cementation. The impact of corrosion and iron-bentonite interactions has been assessed for Olkiluoto-specific conditions by reactive transport modelling using the CrunchFlow code. The main focus of this modelling exercise was to update the previous modelling study of Wersin et al. (2007). by accounting for new thermodynamic data on clays and uncertainties in precipitation rates of iron reaction products. The modelling strategy was first to select appropriate thermodynamic and kinetic mineral by review of current data, in particular of the THERMODDEM database, and by chemical equilibrium modelling. Second, a 1D reactive transport model which includes a corroding iron source from which solutes can diffuse into the buffer and interact with the clay and accessory minerals was set up in a similar way as that applied in Wersin et al. (2007). A number of test cases were defined, including a Base Case and various less likely as well as bounding cases. The modelling results largely confirmed previous findings in that the zone of alteration was predicted to remain spatially limited for very long times. However, they highlighted that under unfavourable conditions during the initial corrosion phase (before complete corrosion of the shell), pronounced increase in pH might occur, which would lead to enhanced dissolution of the montmorillonite clay. Factors favouring pH increase were found to be slow

  6. KBS-3H. Reactive transport modelling of iron-bentonite interactions, an update for the Olkiluoto case

    Energy Technology Data Exchange (ETDEWEB)

    Birgersson, M. [Clay Technology AB, Lund (Sweden); Wersin, P. [Bern Univ. (Switzerland)

    2014-03-15

    According to the KBS-3H concept, each copper canister containing spent nuclear fuel will be surrounded by a bentonite buffer and a perforated cylinder. The originally planned material for the perforated steel cylinder shell has been carbon steel. After emplacement, the steel material will corrode anaerobically in contact with water and generate hydrogen, iron species and hydroxyl ions. Iron corrosion products will be formed at the steel surface, but in addition, the released species may interact with the clay and lead to undesirable effects, such as montmorillonite transformation and cementation. The impact of corrosion and iron-bentonite interactions has been assessed for Olkiluoto-specific conditions by reactive transport modelling using the CrunchFlow code. The main focus of this modelling exercise was to update the previous modelling study of Wersin et al. (2007). by accounting for new thermodynamic data on clays and uncertainties in precipitation rates of iron reaction products. The modelling strategy was first to select appropriate thermodynamic and kinetic mineral by review of current data, in particular of the THERMODDEM database, and by chemical equilibrium modelling. Second, a 1D reactive transport model which includes a corroding iron source from which solutes can diffuse into the buffer and interact with the clay and accessory minerals was set up in a similar way as that applied in Wersin et al. (2007). A number of test cases were defined, including a Base Case and various less likely as well as bounding cases. The modelling results largely confirmed previous findings in that the zone of alteration was predicted to remain spatially limited for very long times. However, they highlighted that under unfavourable conditions during the initial corrosion phase (before complete corrosion of the shell), pronounced increase in pH might occur, which would lead to enhanced dissolution of the montmorillonite clay. Factors favouring pH increase were found to be slow

  7. Flow and nutrient dynamics in a subterranean estuary (Waquoit Bay, MA, USA): Field data and reactive transport modeling

    Science.gov (United States)

    Spiteri, Claudette; Slomp, Caroline P.; Charette, Matthew A.; Tuncay, Kagan; Meile, Christof

    2008-07-01

    A two-dimensional (2D) reactive transport model is used to investigate the controls on nutrient ( NO3-, NH4+, PO 4) dynamics in a coastal aquifer. The model couples density-dependent flow to a reaction network which includes oxic degradation of organic matter, denitrification, iron oxide reduction, nitrification, Fe 2+ oxidation and sorption of PO 4 onto iron oxides. Porewater measurements from a well transect at Waquoit Bay, MA, USA indicate the presence of a reducing plume with high Fe 2+, NH4+, DOC (dissolved organic carbon) and PO 4 concentrations overlying a more oxidizing NO3--rich plume. These two plumes travel nearly conservatively until they start to overlap in the intertidal coastal sediments prior to discharge into the bay. In this zone, the aeration of the surface beach sediments drives nitrification and allows the precipitation of iron oxide, which leads to the removal of PO 4 through sorption. Model simulations suggest that removal of NO3- through denitrification is inhibited by the limited overlap between the two freshwater plumes, as well as by the refractory nature of terrestrial DOC. Submarine groundwater discharge is a significant source of NO3- to the bay.

  8. 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.

  9. Reactive-transport model for the prediction of the uniform corrosion behaviour of copper used fuel containers

    International Nuclear Information System (INIS)

    King, F.; Kolar, M.; Maak, P.

    2008-01-01

    Used fuel containers in a deep geological repository will be subject to various forms of corrosion. For containers made from oxygen-free, phosphorus-doped copper, the most likely corrosion processes are uniform corrosion, underdeposit corrosion, stress corrosion cracking, and microbiologically influenced corrosion. The environmental conditions within the repository are expected to evolve with time, changing from warm and oxidizing initially to cool and anoxic in the long-term. In response, the corrosion behaviour of the containers will also change with time as the repository environment evolve. A reactive-transport model has been developed to predict the time-dependent uniform corrosion behaviour of the container. The model is based on an experimentally-based reaction scheme that accounts for the various chemical, microbiological, electrochemical, precipitation/dissolution, adsorption/desorption, redox, and mass-transport processes at the container surface and in the compacted bentonite-based sealing materials within the repository. Coupling of the electrochemical interfacial reactions with processes in the bentonite buffer material allows the effect of the evolution of the repository environment on the corrosion behaviour of the container to be taken into account. The Copper Corrosion Model for Uniform Corrosion predicts the time-dependent corrosion rate and corrosion potential of the container, as well as the evolution of the near-field environment

  10. Validation of MCNP and ORIGEN-S 3-D computational model for reactivity predictions during BR2 operation

    International Nuclear Information System (INIS)

    Kalcheva, S.; Koonen, E.; Ponsard, B.

    2005-01-01

    The Belgian Material Test Reactor (MTR) BR2 is strongly heterogeneous high flux engineering test reactor at SCK-CEN (Centre d'Etude de l'energie Nucleaire) in Mol at a thermal power 60 to 100 MW. It deploys highly enriched uranium, water cooled concentric plate fuel elements, positioned inside a beryllium reflector with complex hyperboloid arrangement of test holes. The objective of this paper is the validation of a MCNP and ORIGEN-S 3D model for reactivity predictions of the entire BR2 core during reactor operation. We employ the Monte Carlo code MCNP-4C for evaluating the effective multiplication factor k eff and 3D space dependent specific power distribution. The 1D code ORIGEN-S is used for calculation of isotopic fuel depletion versus burn up and preparation of a database (DB) with depleted fuel compositions. The approach taken is to evaluate the 3D power distribution at each time step and along with DB to evaluate the 3D isotopic fuel depletion at the next step and to deduce the corresponding shim rods positions of the reactor operation. The capabilities of the both codes are fully exploited without constraints on the number of involved isotope depletion chains or increase of the computational time. The reactor has a complex operation, with important shutdowns between cycles, and its reactivity is strongly influenced by poisons, mainly 3 He and 6 Li from the beryllium reflector, and burnable absorbers 149 Sm and 10 B in the fresh UAlx fuel. Our computational predictions for the shim rods position at various restarts are within 0.5$ (β eff =0.0072). (author)

  11. 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.

  12. 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.

  13. Reactive transport modeling of processes controlling the distribution and natural attenuation of phenolic compounds in a deep sandstone aquifer

    Science.gov (United States)

    Mayer, K. U.; Benner, S. G.; Frind, E. O.; Thornton, S. F.; Lerner, D. N.

    2001-12-01

    Reactive solute transport modeling was utilized to evaluate the potential for natural attenuation of a contaminant plume containing phenolic compounds at a chemical producer in the West Midlands, UK. The reactive transport simulations consider microbially mediated biodegradation of the phenolic compounds (phenols, cresols, and xylenols) by multiple electron acceptors. Inorganic reactions including hydrolysis, aqueous complexation, dissolution of primary minerals, formation of secondary mineral phases, and ion exchange are considered. One-dimensional (1D) and three-dimensional (3D) simulations were conducted. Mass balance calculations indicate that biodegradation in the saturated zone has degraded approximately 1-5% of the organic contaminant plume over a time period of 47 years. Simulations indicate that denitrification is the most significant degradation process, accounting for approximately 50% of the organic contaminant removal, followed by sulfate reduction and fermentation reactions, each contributing 15-20%. Aerobic respiration accounts for less than 10% of the observed contaminant removal in the saturated zone. Although concentrations of Fe(III) and Mn(IV) mineral phases are high in the aquifer sediment, reductive dissolution is limited, producing only 5% of the observed mass loss. Mass balance calculations suggest that no more than 20-25% of the observed total inorganic carbon (TIC) was generated from biodegradation reactions in the saturated zone. Simulations indicate that aerobic biodegradation in the unsaturated zone, before the contaminant entered the aquifer, may have produced the majority of the TIC observed in the plume. Because long-term degradation is limited to processes within the saturated zone, use of observed TIC concentrations to predict the future natural attenuation may overestimate contaminant degradation by a factor of 4-5.

  14. Anthropogenic contamination of a phreatic drinking water winning: 3-dimensional reactive transport modelling

    NARCIS (Netherlands)

    Griffioen, J.|info:eu-repo/dai/nl/091129265; van der Grift, B.|info:eu-repo/dai/nl/373433484; Maas, D.; van den Brink, C.|info:eu-repo/dai/nl/187443416; Zaadnoordijk, J. W.

    2003-01-01

    Groundwater is contaminated at the regional scale by agricultural activities and atmospheric deposition. A 3-D transport model was set-up for a phreatic drinking water winning, where the groundwater composition was monitored accurately. The winning is situated at an area with unconsolidated

  15. Comprehensive atmospheric modeling of reactive cyclic siloxanes and their oxidation products

    Science.gov (United States)

    Janechek, Nathan J.; Hansen, Kaj M.; Stanier, Charles O.

    2017-07-01

    Cyclic volatile methyl siloxanes (cVMSs) are important components in personal care products that transport and react in the atmosphere. Octamethylcyclotetrasiloxane (D4), decamethylcyclopentasiloxane (D5), dodecamethylcyclohexasiloxane (D6), and their gas-phase oxidation products have been incorporated into the Community Multiscale Air Quality (CMAQ) model. Gas-phase oxidation products, as the precursor to secondary organic aerosol from this compound class, were included to quantify the maximum potential for aerosol formation from gas-phase reactions with OH. Four 1-month periods were modeled to quantify typical concentrations, seasonal variability, spatial patterns, and vertical profiles. Typical model concentrations showed parent compounds were highly dependent on population density as cities had monthly averaged peak D5 concentrations up to 432 ng m-3. Peak oxidized D5 concentrations were significantly less, up to 9 ng m-3, and were located downwind of major urban areas. Model results were compared to available measurements and previous simulation results. Seasonal variation was analyzed and differences in seasonal influences were observed between urban and rural locations. Parent compound concentrations in urban and peri-urban locations were sensitive to transport factors, while parent compounds in rural areas and oxidized product concentrations were influenced by large-scale seasonal variability in OH.

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

    KAUST Repository

    Moriceau, B; Laruelle, GG; Passow, U; Van Cappellen, P; Ragueneau, O

    2014-01-01

    , 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

  17. Reactive transport in surface sediments. I. Model complexity and software quality

    NARCIS (Netherlands)

    Meysman, F.J.R.; Middelburg, J.J.; Herman, P.M.J.; Heip, C.H.R.

    2003-01-01

    Analysis of three recent diagenetic model codes (OMEXDIA, CANDI and STEADYSED) revealed that codes have a rigid, static and problem-specific character, leaving little autonomy for the application user. The resulting lack of flexibility and extensibility, and the associated need for ground-level

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

    NARCIS (Netherlands)

    Carniato, L.; Schoups, G.H.W.; Van de Giesen, N.C.

    2014-01-01

    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

  19. 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.

  20. 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.

  1. 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.

  2. Endogenous Reactivity in a Dynamic Model of Consumer’s Choice

    Directory of Open Access Journals (Sweden)

    Ahmad K. Naimzada

    2012-01-01

    Full Text Available We move from a boundedly rational consumer model (Naimzada and Tramontana, 2008, 2010 characterized by a gradient-like decisional process in which, under particular parameters conditions, the asymptotical convergence to the optimal choice does not happen but it does under a least squared learning mechanism. In the present paper, we prove that even a less sophisticated learning mechanism leads to convergence to the rational choice and also prove that convergence is ensured when both learning mechanisms are available. The stability results that we obtain give more strength to the rational behavior assumption of the original model; in fact, the less demanding is the learning mechanism ensuring convergence to the rational behavior, the higher is the probability that even quite naive consumers will learn the composition of their optimum consumption bundles.

  3. 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

  4. Integrated Stable Isotope - Reactive Transport Model Approach for Assessment of Chlorinated Solvent Degradation

    Science.gov (United States)

    2016-06-16

    WORK UNIT NUMBER 7. PERFORMING ORGANIZATION NAME(S) AND ADDRESS(ES) University of Oklahoma, 100 E. Boyd St., SEC 810 Norman , OK 73019-2115 8...Deep Plume. The green diamonds indicate wells where either VC or ethene The Unit B aquitard is entirely eroded in some areas and leakage from...western section of the Deep Plume ( green symbols) are consistent with the RD model that also successfully simulated the data from the Shallow Plume. On

  5. Measurements and Modelling of Reactive Iodine Oxides in the Coastal MBL

    Science.gov (United States)

    Najera, J. J.; Bloss, W. J.

    2012-04-01

    The release of iodine compounds into the marine atmosphere can affect a number of aspects of atmospheric composition: Iodine species can participate in catalytic ozone destruction cycles, which may be augmented by bromine species; reactions of iodine compounds can perturb the OH:HO2 and NO:NO2 ratios, heterogeneous loss of reservoir compounds such as HOI and INO3 can lead to removal of HOx and NOx, and higher iodine oxides can contribute to the formation and/or growth of aerosol particles. In this work, we focus upon understanding the effect of the spatial distribution of iodine emissions upon local HOx and NOx levels in the immediate vicinity of a coastal sites, using new observations to re-evaluate previous field campaign data. We present an analysis of results from a new instruments which measures point inorganic iodine species concentrations. The technique of resonance fluorescence (RF) is employed for the detection of iodine atoms, and the total photolabile iodine content. Measurements made at Mace Head, Ireland during July-August 2007 and May 2011 are presented. A detailed 1-dimensional photochemical box model is employed in a lagrangian sense to simulate the evolving chemical composition of an air column advected across the coastal margin. The model is compared with the observed iodine species, and then used to explore the transient response of the NOx and HOx families at the Mace Head site to heterogeneous iodine emissions: The transit time between the intertidal iodine emission zone and the shoreline site where previous measurements of HOx, NOx etc. have been made is insufficient for steady-state to become established, although this assumption has been used in earlier model studies of such data. Finally, we consider the limitations in our ability to quantify the impacts of iodine chemistry, which arise from uncertainties in the iodine kinetics and photochemistry - for example, what is the atmospheric lifetime of inorganic iodine ? - and explore their

  6. Reaction mechanism of sterol hydroxylation by steroid C25 dehydrogenase - Homology model, reactivity and isoenzymatic diversity.

    Science.gov (United States)

    Rugor, Agnieszka; Wójcik-Augustyn, Anna; Niedzialkowska, Ewa; Mordalski, Stefan; Staroń, Jakub; Bojarski, Andrzej; Szaleniec, Maciej

    2017-08-01

    Steroid C25 dehydrogenase (S25DH) is a molybdenum-containing oxidoreductase isolated from the anaerobic Sterolibacterium denitrificans Chol-1S. S25DH is classified as 'EBDH-like' enzyme (EBDH, ethylbenzene dehydrogenase) and catalyzes the introduction of an OH group to the C25 atom of a sterol aliphatic side-chain. Due to its regioselectivity, S25DH is proposed as a catalyst in production of pharmaceuticals: calcifediol or 25-hydroxycholesterol. The aim of presented research was to obtain structural model of catalytic subunit α and investigate the reaction mechanism of the O 2 -independent tertiary carbon atom activation. Based on homology modeling and theoretical calculations, a S25DH α subunit model was for the first time characterized and compared to other S25DH-like isoforms. The molecular dynamics simulations of the enzyme-substrate complexes revealed two stable binding modes of a substrate, which are stabilized predominantly by van der Waals forces in the hydrophobic substrate channel. However, H-bond interactions involving polar residues with C3=O/C3-OH in the steroid ring appear to be responsible for positioning the substrate. These results may explain the experimental kinetic results which showed that 3-ketosterols are hydroxylated 5-10-fold faster than 3-hydroxysterols. The reaction mechanism was studied using QM:MM and QM-only cluster models. The postulated mechanism involves homolytic CH cleavage by the MoO ligand, giving rise to a radical intermediate with product obtained in an OH rebound process. The hypothesis was supported by kinetic isotopic effect (KIE) experiments involving 25,26,26,26-[ 2 H]-cholesterol (4.5) and the theoretically predicted intrinsic KIE (7.0-7.2). Finally, we have demonstrated that the recombinant S25DH-like isoform catalyzes the same reaction as S25DH. Copyright © 2017 Elsevier Inc. All rights reserved.

  7. 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.

  8. Simulation of reactive nanolaminates using reduced models: III. Ingredients for a general multidimensional formulation

    Energy Technology Data Exchange (ETDEWEB)

    Salloum, Maher; Knio, Omar M. [Department of Mechanical Engineering, The Johns Hopkins University, Baltimore, MD 21218-2686 (United States)

    2010-06-15

    A transient multidimensional reduced model is constructed for the simulation of reaction fronts in Ni/Al multilayers. The formulation is based on the generalization of earlier methodologies developed for quasi-1D axial and normal propagation, specifically by adapting the reduced formalism for atomic mixing and heat release. This approach enables us to focus on resolving the thermal front structure, whose evolution is governed by thermal diffusion and heat release. A mixed integration scheme is used for this purpose, combining an extended-stability, Runge-Kutta-Chebychev (RKC) integration of the diffusion term with exact treatment of the chemical source term. Thus, a detailed description of atomic mixing within individual layers is avoided, which enables transient modeling of the reduced equations of motion in multiple dimensions. Two-dimensional simulations are first conducted of front propagation in composites combining two bilayer periods. Results are compared with the experimental measurements of Knepper et al., which reveal that the reaction velocity can depend significantly on layering frequency. The comparison indicates that, using a concentration-dependent conductivity model, the transient 2D computations can reasonably reproduce the experimental behavior. Additional tests are performed based on 3D computations of surface initiated reactions. Comparison of computed predictions with laser ignition measurements indicates that the computations provide reasonable estimates of ignition thresholds. A detailed discussion is finally provided of potential generalizations and associated hurdles. (author)

  9. Biomass burning emissions of reactive gases estimated from satellite data analysis and ecosystem modeling for the Brazilian Amazon region

    Science.gov (United States)

    Potter, Christopher; Brooks-Genovese, Vanessa; Klooster, Steven; Torregrosa, Alicia

    2002-10-01

    To produce a new daily record of trace gas emissions from biomass burning events for the Brazilian Legal Amazon, we have combined satellite advanced very high resolution radiometer (AVHRR) data on fire counts together for the first time with vegetation greenness imagery as inputs to an ecosystem biomass model at 8 km spatial resolution. This analysis goes beyond previous estimates for reactive gas emissions from Amazon fires, owing to a more detailed geographic distribution estimate of vegetation biomass, coupled with daily fire activity for the region (original 1 km resolution), and inclusion of fire effects in extensive areas of the Legal Amazon (defined as the Brazilian states of Acre, Amapá, Amazonas, Maranhao, Mato Grosso, Pará, Rondônia, Roraima, and Tocantins) covered by open woodland, secondary forests, savanna, and pasture vegetation. Results from our emissions model indicate that annual emissions from Amazon deforestation and biomass burning in the early 1990s total to 102 Tg yr-1 carbon monoxide (CO) and 3.5 Tg yr-1 nitrogen oxides (NOx). Peak daily burning emissions, which occurred in early September 1992, were estimated at slightly more than 3 Tg d-1for CO and 0.1 Tg d-1for NOx flux to the atmosphere. Other burning source fluxes of gases with relatively high emission factors are reported, including methane (CH4), nonmethane hydrocarbons (NMHC), and sulfur dioxide (SO2), in addition to total particulate matter (TPM). We estimate the Brazilian Amazon region to be a source of between one fifth and one third for each of these global emission fluxes to the atmosphere. The regional distribution of burning emissions appears to be highest in the Brazilian states of Maranhao and Tocantins, mainly from burning outside of moist forest areas, and in Pará and Mato Grosso, where we identify important contributions from primary forest cutting and burning. These new daily emission estimates of reactive gases from biomass burning fluxes are designed to be used as

  10. Processing of (in)tractable polymers using reactive solvents, 4: Structure development in the model system poly(ethylene)/styrene

    NARCIS (Netherlands)

    Goossens, J.G.P.; Rastogi, S.; Meijer, H.E.H.; Lemstra, P.J.

    1998-01-01

    The use of reactive solvents provides a unique opportunity to extend the processing characteristics of both intractable and standard (tractable) polymers beyond existing limits. The polymer to be processed is dissolved in the reactive solvent (monomer) and the solution is transferred into a mould.

  11. 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

  12. 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

  13. 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...... 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...

  14. 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

  15. 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.

  16. 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

  17. 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.

  18. Process-based reactive transport model to quantify arsenic mobility during aquifer storage and recovery of potable water.

    Science.gov (United States)

    Wallis, Ilka; Prommer, Henning; Pichler, Thomas; Post, Vincent; Norton, Stuart B; Annable, Michael D; Simmons, Craig T

    2011-08-15

    Aquifer storage and recovery (ASR) is an aquifer recharge technique in which water is injected in an aquifer during periods of surplus and withdrawn from the same well during periods of deficit. It is a critical component of the long-term water supply plan in various regions, including Florida, USA. Here, the viability of ASR as a safe and cost-effective water resource is currently being tested at a number of sites due to elevated arsenic concentrations detected during groundwater recovery. In this study, we developed a process-based reactive transport model of the coupled physical and geochemical mechanisms controlling the fate of arsenic during ASR. We analyzed multicycle hydrochemical data from a well-documented affected southwest Floridan site and evaluated a conceptual/numerical model in which (i) arsenic is initially released during pyrite oxidation triggered by the injection of oxygenated water (ii) then largely complexes to neo-formed hydrous ferric oxides before (iii) being remobilized during recovery as a result of both dissolution of hydrous ferric oxides and displacement from sorption sites by competing anions.

  19. The comparative kinetic analysis of Acetocell and Lignoboost® lignin pyrolysis: the estimation of the distributed reactivity models.

    Science.gov (United States)

    Janković, Bojan

    2011-10-01

    The non-isothermal pyrolysis kinetics of Acetocell (the organosolv) and Lignoboost® (kraft) lignins, in an inert atmosphere, have been studied by thermogravimetric analysis. Using isoconversional analysis, it was concluded that the apparent activation energy for all lignins strongly depends on conversion, showing that the pyrolysis of lignins is not a single chemical process. It was identified that the pyrolysis process of Acetocell and Lignoboost® lignin takes place over three reaction steps, which was confirmed by appearance of the corresponding isokinetic relationships (IKR). It was found that major pyrolysis stage of both lignins is characterized by stilbene pyrolysis reactions, which were subsequently followed by decomposition reactions of products derived from the stilbene pyrolytic process. It was concluded that non-isothermal pyrolysis of Acetocell and Lignoboost® lignins can be best described by n-th (n>1) reaction order kinetics, using the Weibull mixture model (as distributed reactivity model) with alternating shape parameters. Copyright © 2011 Elsevier Ltd. All rights reserved.

  20. 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.

  1. Effect of grid resolution and subgrid assumptions on the model prediction of a reactive buoyant plume under convective conditions

    International Nuclear Information System (INIS)

    Chock, D.P.; Winkler, S.L.; Pu Sun

    2002-01-01

    We have introduced a new and elaborate approach to understand the impact of grid resolution and subgrid chemistry assumption on the grid-model prediction of species concentrations for a system with highly non-homogeneous chemistry - a reactive buoyant plume immediately downwind of the stack in a convective boundary layer. The Parcel-Grid approach plume was used to describe both the air parcel turbulent transport and chemistry. This approach allows an identical transport process for all simulations. It also allows a description of subgrid chemistry. The ambient and plume parcel transport follows the description of Luhar and Britter (Atmos. Environ, 23 (1989) 1911, 26A (1992) 1283). The chemistry follows that of the Carbon-Bond mechanism. Three different grid sizes were considered: fine, medium and coarse, together with three different subgrid chemistry assumptions: micro-scale or individual parcel, tagged-parcel (plume and ambient parcels treated separately), and untagged-parcel (plume and ambient parcels treated indiscriminately). Reducing the subgrid information is not necessarily similar to increasing the model grid size. In our example, increasing the grid size leads to a reduction in the suppression of ozone in the presence of a high-NO x stack plume, and a reduction in the effectiveness of the NO x -inhibition effect. On the other hand, reducing the subgrid information (by using the untagged-parcel assumption) leads to an increase in ozone reduction and an enhancement of the NO x -inhibition effect insofar as the ozone extremum is concerned. (author)

  2. A Reactive Power Based Reference Model for Adaptive Control Strategy in a SEIG

    Directory of Open Access Journals (Sweden)

    M. A. Taghikhani

    2018-02-01

    Full Text Available In this paper, a new control strategy is proposed for a three-phase squirrel-cage self-excited induction generator (SEIG connected to a variable speed wind turbine in autonomous mode. In order to improve the dynamic performance of the mentioned vector control system, a model reference adaptive controller is used for online rotor time constant estimation. Thus, the main drawbacks of this method, which include the effects of the changes in machine parameters on rotor flux estimation, slip speed, the creation of instability problems and the system leaving vector control mode, are resolved. In this control strategy, a PI controller is used to control the dc voltage and three similar hysteresis current controllers (HCC are used to control the switching of IGBTs. The results of the dynamic simulation indicate the desirable performance of the proposed system.

  3. 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.

  4. 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.

  5. Modeling of coupled heat transfer and reactive transport processes in porous media: Application to seepage studies at Yucca Mountain, Nevada

    International Nuclear Information System (INIS)

    Mukhopadhyay, Sumit; Sonnenthal, Eric L.; Spycher, Nicolas

    2007-01-01

    When hot radioactive waste is placed in subsurface tunnels, a series of complex changes occurs in the surrounding medium. The water in the pore space of the medium undergoes vaporization and boiling. Subsequently, vapor migrates out of the matrix pore space, moving away from the tunnel through the permeable fracture network. This migration is propelled by buoyancy, by the increased vapor pressure caused by heating and boiling, and through local convection. In cooler regions, the vapor condenses on fracture walls, where it drains through the fracture network. Slow imbibition of water thereafter leads to gradual rewetting of the rock matrix. These thermal and hydrological processes also bring about chemical changes in the medium. Amorphous silica precipitates from boiling and evaporation, and calcite from heating and CO2 volatilization. The precipitation of amorphous silica, and to a much lesser extent calcite, results in long-term permeability reduction. Evaporative concentration also results in the precipitation of gypsum (or anhydrite), halite, fluorite and other salts. These evaporative minerals eventually redissolve after the boiling period is over, however, their precipitation results in a significant temporary decrease in permeability. Reduction of permeability is also associated with changes in fracture capillary characteristics. In short, the coupled thermal-hydrological-chemical (THC) processes dynamically alter the hydrological properties of the rock. A model based on the TOUGHREACT reactive transport software is presented here to investigate the impact of THC processes on flow near an emplacement tunnel at Yucca Mountain, Nevada. We show how transient changes in hydrological properties caused by THC processes often lead to local flow channeling and saturation increases above the tunnel. For models that include only permeability changes to fractures, such local flow channeling may lead to seepage relative to models where THC effects are ignored. However

  6. Modeling of coupled heat transfer and reactive transport processes in porous media: Application to seepage studies at Yucca Mountain, Nevada

    International Nuclear Information System (INIS)

    Mukhopadhyay, S.; Sonnenthal, E.L.; Spycher, N.

    2007-01-01

    When hot radioactive waste is placed in subsurface tunnels, a series of complex changes occurs in the surrounding medium. The water in the pore space of the medium undergoes vaporization and boiling. Subsequently, vapor migrates out of the matrix pore space, moving away from the tunnel through the permeable fracture network. This migration is propelled by buoyancy, by the increased vapor pressure caused by heating and boiling, and through local convection. In cooler regions, the vapor condenses on fracture walls, where it drains through the fracture network. Slow imbibition of water thereafter leads to gradual rewetting of the rock matrix. These thermal and hydrological processes also bring about chemical changes in the medium. Amorphous silica precipitates from boiling and evaporation, and calcite from heating and CO 2 volatilization. The precipitation of amorphous silica, and to a much lesser extent calcite, results in long-term permeability reduction. Evaporative concentration also results in the precipitation of gypsum (or anhydrite), halite, fluorite and other salts. These evaporative minerals eventually redissolve after the boiling period is over, however, their precipitation results in a significant temporary decrease in permeability. Reduction of permeability is also associated with changes in fracture capillary characteristics. In short, the coupled thermal-hydrological-chemical (THC) processes dynamically alter the hydrological properties of the rock. A model based on the TOUGHREACT reactive transport software is presented here to investigate the impact of THC processes on flow near an emplacement tunnel at Yucca Mountain, Nevada. We show how transient changes in hydrological properties caused by THC processes often lead to local flow channeling and saturation increases above the tunnel. For models that include only permeability changes to fractures, such local flow channeling may lead to seepage relative to models where THC effects are ignored. However

  7. Reactive transport modeling of the interaction between water and a cementitious grout in a fractured rock. Application to ONKALO (Finland)

    Energy Technology Data Exchange (ETDEWEB)

    Soler, Josep M., E-mail: josep.soler@idaea.csic.es [IDAEA-CSIC, Jordi Girona 18-26, 08034 Barcelona (Spain); Vuorio, Marja; Hautojaervi, Aimo [POSIVA OY, Olkiluoto, FI-27160 Eurajoki (Finland)

    2011-07-15

    Highlights: > It is planned to seal conductive fractures near a repository with cementitious grout. > Modeling includes simultaneous hydration and leaching of the grout. > Modeling results show a very limited formation of the high-pH plume. > Results are in qualitative agreement with borehole monitoring data. - Abstract: Grouting of water-conducting fractures with low-alkali cement is foreseen for the potential future repository for spent nuclear fuel in Finland (ONKALO). A possible consequence of the interaction between groundwater and grout is the formation of high-pH solutions which will be able to react with the host rock (gneisses) and alter its mineralogy and porosity. A reactive transport modeling study of this possible alteration has been conducted. First, the hydration of the low-alkali cementitious grout has been modeled, using results from the literature as a guide. The hydrated cement is characterized by the absence of portlandite and the presence of a C-S-H gel with a Ca/Si ratio about 0.8 after tens of years (Ca/Si is about 1.7 in Ordinary Portland Cement). Second, calculations have simulated the interaction between flowing water and grout and the formation of an alkalinity plume, which flows beyond the grouted section of the fracture. The calculations include the hydration and simultaneous leaching of the grout through diffusive exchange between the porewater in the grout and the flowing water in the fracture. The formation of an alkaline plume is extremely limited when the low-pH grout is used. Even when using a grout with a lower silica fume content, the extent and magnitude of the alkaline plume is quite minor. These results are in qualitative agreement with monitoring at ONKALO.

  8. Performance of a Zerovalent Iron Reactive Barrier for the Treatment of Arsenic in Groundwater: Part 2. Geochemical Modeling and Solid Phase Studies

    Science.gov (United States)

    Arsenic uptake processes were evaluated in a zerovalent iron reactive barrier installed at a lead smelting facility using geochemical modeling, solid-phase analysis, and X-ray absorption spectroscopy techniques. Aqueous speciation of arsenic plays a key role in directing arsenic...

  9. Analytical model for the design of in situ horizontal permeable reactive barriers (HPRBs) for the mitigation of chlorinated solvent vapors in the unsaturated zone

    NARCIS (Netherlands)

    Verginelli, Iason; Capobianco, Oriana; Hartog, Niels; Baciocchi, Renato

    In this work we introduce a 1-D analytical solution that can be used for the design of horizontal permeable reactive barriers (HPRBs) as a vapor mitigation system at sites contaminated by chlorinated solvents. The developed model incorporates a transient diffusion-dominated transport with a

  10. 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

  11. 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

  12. Evaluation and Computational Characterization of the Faciliated Transport of Glc Carbon C-1 Oxime Reactivators Across a Blood Brain Barrier Model

    Science.gov (United States)

    2013-01-01

    blood brain barrier (BBB) to reactivate inhibited brain acetylcholinesterase (AChE). We selected glucose (Glc) transporters (GLUT) for this purpose as...Eur. J. Pharm. 332 (1997) 43–52. [4] N.J. Abbott , L. Ronnback, E. Hansson, Astrocyte-endothelial interactions at the blood –brain barrier, Nat. Rev...5a. CONTRACT NUMBER oxime reactivators across a blood brain barrier model 5b. GRANT NUMBER 1.E005.08.WR 5c. PROGRAM ELEMENT NUMBER 6. AUTHOR(S

  13. Kinetic model for reactivity in quaternary water-in-oil microemulsions.

    Science.gov (United States)

    García-Río, Luis; Hervella, Pablo

    2006-11-06

    A study was carried out on the nitrosation of piperazine (PIP) and N-methylbenzylamine (MeBzAm) by N-methyl-N-nitroso-p-toluenesulfonamide (MNTS) in quaternary microemulsions of tetradecyltrimethylammonium bromide (TTABr)/isooctane/alcohol/water, varying the nature and the concentration of the following alcohols: 1-pentanol, 1-hexanol, 1-heptanol, 1-octanol and 1-decanol keeping the [1-alcohol]/[TTABr] = 4 relationship constant. In addition a study was carried out on the influence of the alcohol concentration, working with molar relationships [1-hexanol]/[TTABr]=3, 4 and 5. On the basis of the molar volumes of the alcohol and surfactant and the concentration of alcohol at the interface it was possible to calculate the change in its volume with as varying compositions of the microemulsion. In order to interpret the experimental results a kinetic model was devised which takes into account the distribution of the reactants between the different pseudophases and the change in the volume of the interface. The rate constants at the interface of the microemulsion are lower than in pure water and are independent of the nature of the alcohol used as a cosurfactant and the molar relationship [alcohol]/[TTABr]. This independence indicates that the main role of the cosurfactant is to increase the volume of the interface with the consequent dilution of the reactants.

  14. Modeling Bimolecular Reactive Transport With Mixing-Limitation: Theory and Application to Column Experiments

    Science.gov (United States)

    Ginn, T. R.

    2018-01-01

    The challenge of determining mixing extent of solutions undergoing advective-dispersive-diffusive transport is well known. In particular, reaction extent between displacing and displaced solutes depends on mixing at the pore scale, that is, generally smaller than continuum scale quantification that relies on dispersive fluxes. Here a novel mobile-mobile mass transfer approach is developed to distinguish diffusive mixing from dispersive spreading in one-dimensional transport involving small-scale velocity variations with some correlation, such as occurs in hydrodynamic dispersion, in which short-range ballistic transports give rise to dispersed but not mixed segregation zones, termed here ballisticules. When considering transport of a single solution, this approach distinguishes self-diffusive mixing from spreading, and in the case of displacement of one solution by another, each containing a participant reactant of an irreversible bimolecular reaction, this results in time-delayed diffusive mixing of reactants. The approach generates models for both kinetically controlled and equilibrium irreversible reaction cases, while honoring independently measured reaction rates and dispersivities. The mathematical solution for the equilibrium case is a simple analytical expression. The approach is applied to published experimental data on bimolecular reactions for homogeneous porous media under postasymptotic dispersive conditions with good results.

  15. Empirical valence bond models for reactive potential energy surfaces: a parallel multilevel genetic program approach.

    Science.gov (United States)

    Bellucci, Michael A; Coker, David F

    2011-07-28

    We describe a new method for constructing empirical valence bond potential energy surfaces using a parallel multilevel genetic program (PMLGP). Genetic programs can be used to perform an efficient search through function space and parameter space to find the best functions and sets of parameters that fit energies obtained by ab initio electronic structure calculations. Building on the traditional genetic program approach, the PMLGP utilizes a hierarchy of genetic programming on two different levels. The lower level genetic programs are used to optimize coevolving populations in parallel while the higher level genetic program (HLGP) is used to optimize the genetic operator probabilities of the lower level genetic programs. The HLGP allows the algorithm to dynamically learn the mutation or combination of mutations that most effectively increase the fitness of the populations, causing a significant increase in the algorithm's accuracy and efficiency. The algorithm's accuracy and efficiency is tested against a standard parallel genetic program with a variety of one-dimensional test cases. Subsequently, the PMLGP is utilized to obtain an accurate empirical valence bond model for proton transfer in 3-hydroxy-gamma-pyrone in gas phase and protic solvent. © 2011 American Institute of Physics

  16. Role of Reactive Mn Complexes in a Litter Decomposition Model System

    Science.gov (United States)

    Nico, P. S.; Keiluweit, M.; Bougoure, J.; Kleber, M.; Summering, J. A.; Maynard, J. J.; Johnson, M.; Pett-Ridge, J.

    2012-12-01

    The search for controls on litter decomposition rates and pathways has yet to return definitive characteristics that are both statistically robust and can be understood as part of a mechanistic or numerical model. Herein we focus on Mn, an element present in all litter that is likely an active chemical agent of decomposition. Berg and co-workers (2010) found a strong correlation between Mn concentration in litter and the magnitude of litter degradation in boreal forests, suggesting that litter decomposition proceeds more efficiently in the presence of Mn. Although there is much circumstantial evidence for the potential role of Mn in lignin decomposition, few reports exist on mechanistic details of this process. For the current work, we are guided by the hypothesis that the dependence of decomposition on Mn is due to Mn (III)-oxalate complexes act as a 'pretreatment' for structurally intact ligno-carbohydrate complexes (LCC) in fresh plant cell walls (e.g. in litter, root and wood). Manganese (III)-ligand complexes such as Mn (III)-oxalate are known to be potent oxidizers of many different organic and inorganic compounds. In the litter system, the unique property of these complexes may be that they are much smaller than exo-enzymes and therefore more easily able to penetrate LCC complexes in plant cell walls. By acting as 'diffusible oxidizers' and reacting with the organic matrix of the cell wall, these compounds can increase the porosity of fresh litter thereby facilitating access of more specific lignin- and cellulose decomposing enzymes. This possibility was investigated by reacting cell walls of single Zinnia elegans tracheary elements with Mn (III)-oxalate complexes in a continuous flow reactor. The uniformity of these individual plant cells allowed us to examine Mn (III)-induced changes in cell wall chemistry and ultrastructure on the micro-scale using fluorescence and electron microscopy as well as IR and X-ray spectromicroscopy. This presentation will

  17. 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...... 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...

  18. 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

  19. Characterization of the flexural behavior of a reactive graphitic nanofibers reinforced epoxy using a non-linear damage model

    Energy Technology Data Exchange (ETDEWEB)

    Jana, Soumen [Department of Mechanical Engineering and Applied Mechanics, North Dakota State University, Fargo, ND 58105 (United States); Zhong Weihong [Department of Mechanical Engineering and Applied Mechanics, North Dakota State University, Fargo, ND 58105 (United States)]. E-mail: Katie.zhong@ndsu.edu; Gan, Yong X. [Department of Mechanical Engineering, Albert Nerken School of Engineering, Cooper Union for the Advancement of Science and Art, 51 Astor Place, New York City, NY 10003 (United States)

    2007-02-15

    In our previous work, a nano-epoxy was developed based on the preparation of reactive graphitic nanofibers (r-GNFs). The objective of this work is to study the effect of the r-GNFs in an epoxy resin on the mechanical properties of the resulting nano-epoxy composites. Three-point bending tests were carried out for the pure epoxy and nano-epoxy materials with 0.15, 0.2, 0.3, 0.5 wt% r-GNFs to obtain the flexural behaviors. The nano-epoxy composite containing 0.3 wt% of r-GNFs showed the best flexural properties including highest flexural strength, modules and ductility values among all the tested materials. Non-linear fracture mechanics (NLFM) was applied to analyze the phenomena occurred during the bending tests. A non-linear damage model was used to interpret the flexural stress-strain relationships of the tested materials, which showed agreement with the testing results. The fracture surfaces of the nano-epoxy composites were examined with scanning electron microscopy (SEM), and the morphological features on the SEM images also reveals that the nano-epoxy composites are tougher than the pure epoxy resin.

  20. Differential expression of islet glutaredoxin 1 and 5 with high reactive oxygen species production in a mouse model of diabesity.

    Science.gov (United States)

    Petry, Sebastian Friedrich; Sharifpanah, Fatemeh; Sauer, Heinrich; Linn, Thomas

    2017-01-01

    The onset and progression of diabetes mellitus type 2 is highly contingent on the amount of functional beta-cell mass. An underlying cause of beta-cell decay in diabetes is oxidative stress, which markedly affects the insulin producing pancreatic cells due to their poor antioxidant defence capacity. Consequently, disturbances of cellular redox signaling have been implicated to play a major role in beta-cell loss in diabetes mellitus type 2. There is evidence suggesting that the glutaredoxin (Grx) system exerts a protective role for pancreatic islets, but the exact mechanisms have not yet been elucidated. In this study, a mouse model for diabetes mellitus type 2 was used to gain further insight into the significance of Grx for the islets of Langerhans in the diabetic metabolism. We have observed distinct differences in the expression levels of Grx in pancreatic islets between obese, diabetic db mice and lean, non-diabetic controls. This finding is the first report about a decrease of Grx expression levels in pancreatic islets of diabetic mice which was accompanied by declining insulin secretion, increase of reactive oxygen species (ROS) production level, and cell cycle alterations. These data demonstrate the essential role of the Grx system for the beta-cell during metabolic stress which may provide a new target for diabetes mellitus type 2 treatment.

  1. Modeling of the sorptive behavior of a clay material used as reactive barrier for cesium migration in Huelva (Spain)

    International Nuclear Information System (INIS)

    Missana, Tiziana; Garcia-Gutierrez, Miguel

    2012-01-01

    Document available in extended abstract form only. On 1998 a 137 Cs source was accidentally molten in the installations of a Spanish company of stainless steel production. Not being aware of the contamination with Cs, the produced powder was treated in an inert plant and these inert materials were normally used as filling material to restore phosphogypsum piles. The contaminated material ended up in the phosphogypsum piles at the Center of Inert Recuperation (CRI), located at the salt marshes of Huelva (Spain). This is a large extension oriented towards the sea with marsh vegetation subject to the tide. Since the cesium contamination was discovered, this zone has been thoroughly analyzed in order to evaluate the radiological impact of the presence of cesium and the possible contamination of soils and water in the surrounding. Recently, in two different locations at CRI, permeable reactive barriers were constructed to retard cesium migration. The main component of these barriers is a clay material called Rojo Carbonero (RC), whose properties as cesium sorbent have to be analyzed in depth. This material is mainly formed by: quartz (27%), phyllosilicates (58%), dolomite (8%), feldspar (2%), hematite (5%). The clayey fraction (<2 μm) is composed by a 98% of illite and the rest is chlorite/kaolinite. Different studies were carried out to quantify the sorption of cesium in this material previous to the construction of the reactive barriers. Due to the large variability of the chemical composition of the waters at the site a significant variability of sorption values, in terms of distribution coefficients (Kd) was also observed. In order to predict the migration of cesium in these barriers, taking into account this variability and the presence of competing ions, a detailed experimental study was carried out with the aim of determining the selectivity coefficients of cesium with respect to the main ions present in the water. Basically, the material was converted in

  2. 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...

  3. How well can global chemistry models calculate the reactivity of short-lived greenhouse gases in the remote troposphere, knowing the chemical composition

    Directory of Open Access Journals (Sweden)

    M. J. Prather

    2018-05-01

    Full Text Available We develop a new protocol for merging in situ measurements with 3-D model simulations of atmospheric chemistry with the goal of integrating these data to identify the most reactive air parcels in terms of tropospheric production and loss of the greenhouse gases ozone and methane. Presupposing that we can accurately measure atmospheric composition, we examine whether models constrained by such measurements agree on the chemical budgets for ozone and methane. In applying our technique to a synthetic data stream of 14 880 parcels along 180° W, we are able to isolate the performance of the photochemical modules operating within their global chemistry-climate and chemistry-transport models, removing the effects of modules controlling tracer transport, emissions, and scavenging. Differences in reactivity across models are driven only by the chemical mechanism and the diurnal cycle of photolysis rates, which are driven in turn by temperature, water vapor, solar zenith angle, clouds, and possibly aerosols and overhead ozone, which are calculated in each model. We evaluate six global models and identify their differences and similarities in simulating the chemistry through a range of innovative diagnostics. All models agree that the more highly reactive parcels dominate the chemistry (e.g., the hottest 10 % of parcels control 25–30 % of the total reactivities, but do not fully agree on which parcels comprise the top 10 %. Distinct differences in specific features occur, including the spatial regions of maximum ozone production and methane loss, as well as in the relationship between photolysis and these reactivities. Unique, possibly aberrant, features are identified for each model, providing a benchmark for photochemical module development. Among the six models tested here, three are almost indistinguishable based on the inherent variability caused by clouds, and thus we identify four, effectively distinct, chemical models. Based on this

  4. How well can global chemistry models calculate the reactivity of short-lived greenhouse gases in the remote troposphere, knowing the chemical composition

    Science.gov (United States)

    Prather, Michael J.; Flynn, Clare M.; Zhu, Xin; Steenrod, Stephen D.; Strode, Sarah A.; Fiore, Arlene M.; Correa, Gustavo; Murray, Lee T.; Lamarque, Jean-Francois

    2018-05-01

    We develop a new protocol for merging in situ measurements with 3-D model simulations of atmospheric chemistry with the goal of integrating these data to identify the most reactive air parcels in terms of tropospheric production and loss of the greenhouse gases ozone and methane. Presupposing that we can accurately measure atmospheric composition, we examine whether models constrained by such measurements agree on the chemical budgets for ozone and methane. In applying our technique to a synthetic data stream of 14 880 parcels along 180° W, we are able to isolate the performance of the photochemical modules operating within their global chemistry-climate and chemistry-transport models, removing the effects of modules controlling tracer transport, emissions, and scavenging. Differences in reactivity across models are driven only by the chemical mechanism and the diurnal cycle of photolysis rates, which are driven in turn by temperature, water vapor, solar zenith angle, clouds, and possibly aerosols and overhead ozone, which are calculated in each model. We evaluate six global models and identify their differences and similarities in simulating the chemistry through a range of innovative diagnostics. All models agree that the more highly reactive parcels dominate the chemistry (e.g., the hottest 10 % of parcels control 25-30 % of the total reactivities), but do not fully agree on which parcels comprise the top 10 %. Distinct differences in specific features occur, including the spatial regions of maximum ozone production and methane loss, as well as in the relationship between photolysis and these reactivities. Unique, possibly aberrant, features are identified for each model, providing a benchmark for photochemical module development. Among the six models tested here, three are almost indistinguishable based on the inherent variability caused by clouds, and thus we identify four, effectively distinct, chemical models. Based on this work, we suggest that water vapor

  5. The proinflammatory RAGE/NF-κB pathway is involved in neuronal damage and reactive gliosis in a model of sleep apnea by intermittent hypoxia.

    Science.gov (United States)

    Angelo, Maria Florencia; Aguirre, Alejandra; Avilés Reyes, Rolando X; Villarreal, Alejandro; Lukin, Jerónimo; Melendez, Matías; Vanasco, Virginia; Barker, Phil; Alvarez, Silvia; Epstein, Alberto; Jerusalinsky, Diana; Ramos, Alberto Javier

    2014-01-01

    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.

  6. Reactive agents and perceptual ambiguity

    NARCIS (Netherlands)

    Dartel, M. van; Sprinkhuizen-Kuyper, I.G.; Postma, E.O.; Herik, H.J. van den

    2005-01-01

    Reactive agents are generally believed to be incapable of coping with perceptual ambiguity (i.e., identical sensory states that require different responses). However, a recent finding suggests that reactive agents can cope with perceptual ambiguity in a simple model (Nolfi, 2002). This paper

  7. Dry deposition of reactive nitrogen to European ecosystems: a comparison of inferential models across the NitroEurope network

    Directory of Open Access Journals (Sweden)

    C. R. Flechard

    2011-03-01

    Full Text Available Inferential models have long been used to determine pollutant dry deposition to ecosystems from measurements of air concentrations and as part of national and regional atmospheric chemistry and transport models, and yet models still suffer very large uncertainties. An inferential network of 55 sites throughout Europe for atmospheric reactive nitrogen (Nr was established in 2007, providing ambient concentrations of gaseous NH3, NO2, HNO3 and HONO and aerosol NH4+ and NO3 as part of the NitroEurope Integrated Project.

    Network results providing modelled inorganic Nr dry deposition to the 55 monitoring sites are presented, using four existing dry deposition routines, revealing inter-model differences and providing ensemble average deposition estimates. Dry deposition is generally largest over forests in regions with large ambient NH3 concentrations, exceeding 30–40 kg N ha−1 yr−1 over parts of the Netherlands and Belgium, while some remote forests in Scandinavia receive less than 2 kg N ha−1 yr−1. Turbulent Nr deposition to short vegetation ecosystems is generally smaller than to forests due to reduced turbulent exchange, but also because NH3 inputs to fertilised, agricultural systems are limited by the presence of a substantial NH3 source in the vegetation, leading to periods of emission as well as deposition.

    Differences between models reach a factor 2–3 and are often greater than differences between monitoring sites. For soluble Nr gases such as NH3 and HNO3, the non-stomatal pathways are responsible for most of the annual uptake over many surfaces, especially the non-agricultural land uses, but parameterisations of the sink strength vary considerably among models. For aerosol NH4

  8. 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.

  9. Upregulation of CB2 receptors in reactive astrocytes in canine degenerative myelopathy, a disease model of amyotrophic lateral sclerosis

    Science.gov (United States)

    Fernández-Trapero, María; Espejo-Porras, Francisco; Rodríguez-Cueto, Carmen; Coates, Joan R.; Pérez-Díaz, Carmen; de Lago, Eva; Fernández-Ruiz, Javier

    2017-01-01

    ABSTRACT Targeting of the CB2 receptor results in neuroprotection in the SOD1G93A mutant mouse model of amyotrophic lateral sclerosis (ALS). The neuroprotective effects of CB2 receptors are facilitated by their upregulation in the spinal cord of the mutant mice. Here, we investigated whether similar CB2 receptor upregulation, as well as parallel changes in other endocannabinoid elements, is evident in the spinal cord of dogs with degenerative myelopathy (DM), caused by mutations in the superoxide dismutase 1 gene (SOD1). We used well-characterized post-mortem spinal cords from unaffected and DM-affected dogs. Tissues were used first to confirm the loss of motor neurons using Nissl staining, which was accompanied by glial reactivity (elevated GFAP and Iba-1 immunoreactivity). Next, we investigated possible differences in the expression of endocannabinoid genes measured by qPCR between DM-affected and control dogs. We found no changes in expression of the CB1 receptor (confirmed with CB1 receptor immunostaining) or NAPE-PLD, DAGL, FAAH and MAGL enzymes. In contrast, CB2 receptor levels were significantly elevated in DM-affected dogs determined by qPCR and western blotting, which was confirmed in the grey matter using CB2 receptor immunostaining. Using double-labelling immunofluorescence, CB2 receptor immunolabelling colocalized with GFAP but not Iba-1, indicating upregulation of CB2 receptors on astrocytes in DM-affected dogs. Our results demonstrate a marked upregulation of CB2 receptors in the spinal cord in canine DM, which is concentrated in activated astrocytes. Such receptors could be used as a potential target to enhance the neuroprotective effects exerted by these glial cells. PMID:28069688

  10. Upregulation of CB2 receptors in reactive astrocytes in canine degenerative myelopathy, a disease model of amyotrophic lateral sclerosis

    Directory of Open Access Journals (Sweden)

    María Fernández-Trapero

    2017-05-01

    Full Text Available Targeting of the CB2 receptor results in neuroprotection in the SOD1G93A mutant mouse model of amyotrophic lateral sclerosis (ALS. The neuroprotective effects of CB2 receptors are facilitated by their upregulation in the spinal cord of the mutant mice. Here, we investigated whether similar CB2 receptor upregulation, as well as parallel changes in other endocannabinoid elements, is evident in the spinal cord of dogs with degenerative myelopathy (DM, caused by mutations in the superoxide dismutase 1 gene (SOD1. We used well-characterized post-mortem spinal cords from unaffected and DM-affected dogs. Tissues were used first to confirm the loss of motor neurons using Nissl staining, which was accompanied by glial reactivity (elevated GFAP and Iba-1 immunoreactivity. Next, we investigated possible differences in the expression of endocannabinoid genes measured by qPCR between DM-affected and control dogs. We found no changes in expression of the CB1 receptor (confirmed with CB1 receptor immunostaining or NAPE-PLD, DAGL, FAAH and MAGL enzymes. In contrast, CB2 receptor levels were significantly elevated in DM-affected dogs determined by qPCR and western blotting, which was confirmed in the grey matter using CB2 receptor immunostaining. Using double-labelling immunofluorescence, CB2 receptor immunolabelling colocalized with GFAP but not Iba-1, indicating upregulation of CB2 receptors on astrocytes in DM-affected dogs. Our results demonstrate a marked upregulation of CB2 receptors in the spinal cord in canine DM, which is concentrated in activated astrocytes. Such receptors could be used as a potential target to enhance the neuroprotective effects exerted by these glial cells.

  11. 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.

  12. Dual continuum models of fully coupled non-isothermal multiphase flow and reactive transport in porous media

    International Nuclear Information System (INIS)

    Zheng, L.; Samper, J.

    2005-01-01

    Full text of publication follows: Double porosity, double permeability and dual continuum models (DCM) are widely used for modeling preferential water flow and mass transport in unsaturated and fractured media. Here we present a DCM of fully coupled non-isothermal multiphase flow and reactive transport model for the FEBEX compacted bentonite, a material which exhibits a double porosity behavior.. FEBEX (Full-scale Engineered Barrier EXperiment) is a demonstration and research project dealing with the bentonite engineered barrier designed for sealing and containment of a high level radioactive waste repository. Our DCM considers inter-aggregate macro-pores, and intra-aggregate and interlayer micro-pores. Two types of DCMs are tested: the dual continuum connected matrix (DCCM) and the dual continuum dis connected matrix (DCDM). Liquid flow in macro-pores is described with a mass conservation equation accounting for Darcian flow, chemical and thermal osmosis. In DCCM, water flux in micropores is calculated with a modified Darcy's law by adding a chemical osmosis term. A simple mass balance equation is used for DCDM which contains a storage and a water exchange term for water in micropores. A mixed type of water exchange term is adopted which includes a second order term accounting for water transfer due to the difference in liquid pressure and a first order term accounting for the gradient in chemical osmosis pressure. Equations of mass conservation for liquid, gas and heat in macro-pores and liquid mass conservation in micropores are solved by using a Newton-Raphson method. Two transport equations with a coupling interaction term are used to describe solute transport in macro- and micro-pores. The coupling term contains a first order diffusion term and a convection term (solute exchange due to water exchange). Transport equations as well as chemical reactions in the two domains are solved by means of a sequential iteration method. All these feature have been

  13. 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.

  14. 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.

  15. Cancer cells growing on perfused 3D collagen model produced higher reactive oxygen species level and were more resistant to cisplatin compared to the 2D model.

    Science.gov (United States)

    Liu, Qingxi; Zhang, Zijiang; Liu, Yupeng; Cui, Zhanfeng; Zhang, Tongcun; Li, Zhaohui; Ma, Wenjian

    2018-03-01

    Three-dimensional (3D) collagen scaffold models, due to their ability to mimic the tissue and organ structure in vivo, have received increasing interest in drug discovery and toxicity evaluation. In this study, we developed a perfused 3D model and studied cellular response to cytotoxic drugs in comparison with traditional 2D cell cultures as evaluated by cancer drug cisplatin. Cancer cells grown in perfused 3D environments showed increased levels of reactive oxygen species (ROS) production compared to the 2D culture. As determined by growth analysis, cells in the 3D culture, after forming a spheroid, were more resistant to the cancer drug cisplatin compared to that of the 2D cell culture. In addition, 3D culturing cells showed elevated level of ROS, indicating a physiological change or the formation of a microenvironment that resembles tumor cells in vivo. These data revealed that cellular response to drugs for cells growing in 3D environments are dramatically different from that of 2D cultured cells. Thus, the perfused 3D collagen scaffold model we report here might be a potentially very useful tool for drug analysis.

  16. 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.

  17. 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

  18. 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.

  19. Multiscale modeling of interaction of alane clusters on Al(111) surfaces : a reactive force field and infrared absorbtion spectroscopy approach

    NARCIS (Netherlands)

    Ojwang, J.G.O.; Chaudhuri, S.; Duin, van A.C.T.; Chabal, Y.J.; Veyan, J.-F.; Santen, van R.A.; Kramer, G.J.; Goddard III, W.A.

    2010-01-01

    We have used reactive force field (ReaxFF) to investigate the mechanism of interaction of alanes on Al(111) surface. Our simulations show that, on the Al(111) surface, alanes oligomerize into larger alanes. In addition, from our simulations, adsorption of atomic hydrogen on Al(111) surface leads to

  20. Reactive microglia after taste nerve injury: comparison to nerve injury models of chronic pain [v1; ref status: indexed, http://f1000r.es/wh

    Directory of Open Access Journals (Sweden)

    Dianna L Bartel

    2013-02-01

    Full Text Available The chorda tympani (CT, which innervates taste buds on the anterior portion of the tongue, is susceptible to damage during inner ear surgeries. Injury to the CT causes a disappearance of taste buds, which is concurrent with significant microglial responses at central nerve terminals in the nucleus of the solitary tract (nTS. The resulting taste disturbances that can occur may persist for months or years, long after the nerve and taste buds have regenerated. These persistent changes in taste sensation suggest alterations in central functioning and may be related to the microglial responses. This is reminiscent of nerve injuries that result in chronic pain, where microglial reactivity is essential in maintaining the altered sensation (i.e., pain. In these models, methods that diminish microglial responses also diminish the corresponding pain behavior. Although the CT nerve does not contain nociceptive pain fibers, the microglial reactivity after CT damage is similar to that described in pain models. Therefore, methods that decrease microglial responses in pain models were used here to test if they could also affect microglial reactivity after CT injury. Treatment with minocycline, an antibiotic that dampens pain responsive microglia, was largely ineffective in diminishing microglial responses after CT injury. In addition, signaling through the toll-like 4 receptor (TLR4 does not seem to be required after CT injury as blocking or deleting TLR4 had no effect on microglial reactivity. These results suggest that microglial responses following CT injury rely on different signaling mechanisms than those described in nerve injuries resulting in chronic pain.

  1. 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

  2. Nondestructive determination of plutonium mass in spent fuel: preliminary modeling results using the passive neutron Albedo reactivity technique

    International Nuclear Information System (INIS)

    Evans, Louise G.; Tobin, Stephen J.; Schear, Melissa A.; Menlove, Howard O.; Lee, Sang Y.; Swinhoe, Martyn T.

    2009-01-01

    There are a variety of motivations for quantifying plutonium (Pu) in spent fuel assemblies by means of nondestructive assay (NDA) including the following: strengthening the capability of the International Atomic Energy Agency (LAEA) to safeguard nuclear facilities, quantifying shipper/receiver difference, determining the input accountability value at pyrochemical processing facilities, providing quantitative input to burnup credit and final safeguards measurements at a long-term repository. In order to determine Pu mass in spent fuel assemblies, thirteen NDA techniques were identified that provide information about the composition of an assembly. A key motivation of the present research is the realization that none of these techniques, in isolation, is capable of both (1) quantifying the Pu mass of an assembly and (2) detecting the diversion of a significant number of rods. It is therefore anticipated that a combination of techniques will be required. A 5 year effort funded by the Next Generation Safeguards Initiative (NGSI) of the U.S. DOE was recently started in pursuit of these goals. The first two years involves researching all thirteen techniques using Monte Carlo modeling while the final three years involves fabricating hardware and measuring spent fuel. Here, we present the work in two main parts: (1) an overview of this NGSI effort describing the motivations and approach being taken; (2) The preliminary results for one of the NDA techniques - Passive Neutron Albedo Reactivity (PNAR). The PNAR technique functions by using the intrinsic neutron emission of the fuel (primarily from the spontaneous fission of curium) to self-interrogate any fissile material present. Two separate measurements of the spent fuel are made, both with and without cadmium (Cd) present. The ratios of the Singles, Doubles and Triples count rates obtained in each case are analyzed; known as the Cd ratio. The primary differences between the two measurements are the neutron energy spectrum

  3. Modelling the influence of reactive elements on the work of adhesion between a thermally grown oxide and a bond coat alloy

    Energy Technology Data Exchange (ETDEWEB)

    Bennett, I.J. [University of Technology Delft, Department of Materials Science and Technology, Rotterdamseweg 137, 2628 AL Delft (Netherlands); Sloof, W.G. [Netherlands Institute of Metals Research, Rotterdamseweg 137, 2628 AL Delft (Netherlands)

    2006-03-15

    The durability of thermal barrier coating systems is primarily determined by the degree of adhesion between the thermally grown oxide (TGO) and the bond coat. Failure of the TBC is often the result of delamination at this interface. Adhesion can be improved by the addition of reactive elements (RE) to the bond coat alloy. REs include oxide forming elements such as Y, Zr and Hf. The so-called reactive element effect has been attributed to a direct improvement of the bonding between the TGO and the bond coat. A macroscopic atom model has been developed to allow the work of adhesion between two compounds (e.g. an oxide and a metal compound) to be estimated. By calculating the work of adhesion across a number of different interfaces, the influence of reactive elements and impurities present in the substrate can be assessed. It has been found that the REs have a limited direct influence on the work of adhesion and can even result in a weaker interface. A large reduction in the work of adhesion is calculated when S and C are present at the interface. REs have a high affinity for both S and C. This indicates that the RE effect is primarily that of impurity scavenging, preventing diffusion of impurities to the interface. A number of experiments are reported, which demonstrate the RE effect and support the modelling results. (Abstract Copyright [2006], Wiley Periodicals, Inc.)

  4. 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.

  5. Formation, reactivity and aging of amorphous ferric oxides in the presence of model and membrane bioreactor derived organics.

    Science.gov (United States)

    Bligh, Mark W; Maheshwari, Pradeep; David Waite, T

    2017-11-01

    Iron salts are routinely dosed in wastewater treatment as a means of achieving effluent phosphorous concentration goals. The iron oxides that result from addition of iron salts partake in various reactions, including reductive dissolution and phosphate adsorption. The reactivity of these oxides is controlled by the conditions of formation and the processes, such as aggregation, that lead to a reduction in accessible surface sites following formation. The presence of organic compounds is expected to significantly impact these processes in a number of ways. In this study, amorphous ferric oxide (AFO) reactivity and aging was investigated following the addition of ferric iron (Fe(III)) to three solution systems: two synthetic buffered systems, either containing no organic or containing alginate, and a supernatant system containing soluble microbial products (SMPs) sourced from a membrane bioreactor (MBR). Reactivity of the Fe(III) phases in these systems at various times (1-60 min) following Fe(III) addition was quantified by determining the rate constants for ascorbate-mediated reductive dissolution over short (5 min) and long (60 min) dissolution periods and for a range (0.5-10 mM) of ascorbate concentrations. AFO particle size was monitored using dynamic light scattering during the aging and dissolution periods. In the presence of alginate, AFO particles appeared to be stabilized against aggregation. However, aging in the alginate system was remarkably similar to the inorganic system where aging is associated with aggregation. An aging mechanism involving restructuring within the alginate-AFO assemblage was proposed. In the presence of SMPs, a greater diversity of Fe(III) phases was evident with both a small labile pool of organically complexed Fe(III) and a polydisperse population of stabilized AFO particles present. The prevalence of low molecular weight organic molecules facilitated stabilization of the Fe(III) oxyhydroxides formed but subsequent aging

  6. Increased ghrelin but low ghrelin-reactive immunoglobulins in a rat model of methotrexate chemotherapy-induced anorexia

    Directory of Open Access Journals (Sweden)

    Marie François

    2016-07-01

    Full Text Available Background and aims: Cancer chemotherapy is commonly accompanied by mucositis, anorexia, weight loss and anxiety independently from cancer-induced anorexia-cachexia, further aggravating clinical outcome. Ghrelin is a peptide hormone produced in gastric mucosa that reaches the brain to stimulate appetite. In plasma, ghrelin is protected from degradation by ghrelin-reactive immunoglobulins (Ig. To analyze possible involvement of ghrelin in the chemotherapy-induced anorexia and anxiety, gastric ghrelin expression, plasma levels of ghrelin and ghrelin-reactive IgG were studied in rats treated with methotrexate (MTX.Methods: Rats received MTX (2.5 mg/kg, S.C. for three consecutive days and were killed 3 days later, at the peak of anorexia and weight loss. Control rats received phosphate-buffered saline. Preproghrelin mRNA expression in the stomach was analyzed by in situ hybridization. Plasma levels of ghrelin and ghrelin-reactive IgG were measured by immunoenzymatic assays and IgG affinity kinetics by surface plasmon resonance. Anxiety- and depression-like behaviors in MTX-treated anorectic and in control rats were evaluated in the elevated plus-maze and the forced-swim test, respectively.Results: In MTX-treated anorectic rats the number of preproghrelin mRNA-producing cells was found increased (by 51.3%, p<0.001 as well were plasma concentrations of both ghrelin and des-acyl-ghrelin (by 70.4%, p<0.05 and 98.3%, p<0.01, respectively. In contrast, plasma levels of total IgG reactive with ghrelin and des-acyl-ghrelin were drastically decreased (by 87.2% and 88.4%, respectively, both p<0.001, and affinity kinetics of these IgG were characterized by increased small and big Kd, respectively. MTX-treated rats displayed increased anxiety- but not depression-like behavior.Conclusion: MTX-induced anorexia, weight loss and anxiety are accompanied by increased ghrelin production and by a decrease of ghrelin-reactive IgG levels and affinity binding properties

  7. 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.

  8. 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.

  9. 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)

  10. The reactivity meter and core reactivity

    International Nuclear Information System (INIS)

    Siltanen, P.

    1999-01-01

    This paper discussed in depth the point kinetic equations and the characteristics of the point kinetic reactivity meter, particularly for large negative reactivities. From a given input signal representing the neutron flux seen by a detector, the meter computes a value of reactivity in dollars (ρ/β), based on inverse point kinetics. The prompt jump point of view is emphasised. (Author)

  11. 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)

  12. Increased stress reactivity is associated with cognitive deficits and decreased hippocampal brain-derived neurotrophic factor in a mouse model of affective disorders.

    Science.gov (United States)

    Knapman, A; Heinzmann, J-M; Hellweg, R; Holsboer, F; Landgraf, R; Touma, C

    2010-07-01

    Cognitive deficits are a common feature of major depression (MD), with largely unknown biological underpinnings. In addition to the affective and cognitive symptoms of MD, a dysregulation of the hypothalamic-pituitary-adrenal (HPA) axis is commonly observed in these patients. Increased plasma glucocorticoid levels are known to render the hippocampus susceptible to neuronal damage. This structure is important for learning and memory, creating a potential link between HPA axis dysregulation and cognitive deficits in depression. In order to further elucidate how altered stress responsiveness may contribute to the etiology of MD, three mouse lines with high (HR), intermediate (IR), or low (LR) stress reactivity were generated by selective breeding. The aim of the present study was to investigate whether increased stress reactivity is associated with deficits in hippocampus-dependent memory tests. To this end, we subjected mice from the HR, IR, and LR breeding lines to tests of recognition memory, spatial memory, and depression-like behavior. In addition, measurements of brain-derived neurotrophic factor (BDNF) in the hippocampus and plasma of these animals were conducted. Our results demonstrate that HR mice exhibit hippocampus-dependent memory deficits along with decreased hippocampal, but not plasma, BDNF levels. Thus, the stress reactivity mouse lines are a promising animal model of the cognitive deficits in MD with the unique feature of a genetic predisposition for an altered HPA axis reactivity, which provides the opportunity to explore the progression of the symptoms of MD, predisposing genetic factors as well as new treatment strategies. Copyright 2009 Elsevier Ltd. All rights reserved.

  13. Techno-economical optimization of Reactive Blue 19 removal by combined electrocoagulation/coagulation process through MOPSO using RSM and ANFIS models.

    Science.gov (United States)

    Taheri, M; Alavi Moghaddam, M R; Arami, M

    2013-10-15

    In this research, Response Surface Methodology (RSM) and Adaptive Neuro Fuzzy Inference System (ANFIS) models were applied for optimization of Reactive Blue 19 removal using combined electrocoagulation/coagulation process through Multi-Objective Particle Swarm Optimization (MOPSO). By applying RSM, the effects of five independent parameters including applied current, reaction time, initial dye concentration, initial pH and dosage of Poly Aluminum Chloride were studied. According to the RSM results, all the independent parameters are equally important in dye removal efficiency. In addition, ANFIS was applied for dye removal efficiency and operating costs modeling. High R(2) values (≥85%) indicate that the predictions of RSM and ANFIS models are acceptable for both responses. ANFIS was also used in MOPSO for finding the best techno-economical Reactive Blue 19 elimination conditions according to RSM design. Through MOPSO and the selected ANFIS model, Minimum and maximum values of 58.27% and 99.67% dye removal efficiencies were obtained, respectively. Copyright © 2013 Elsevier Ltd. All rights reserved.

  14. Imaging geochemical heterogeneities using inverse reactive transport modeling: An example relevant for characterizing arsenic mobilization and distribution

    DEFF Research Database (Denmark)

    Fakhreddine, Sarah; Lee, Jonghyun; Kitanidis, Peter K.

    2016-01-01

    groundwater parameters. Specifically, we simulate the mobilization of arsenic via kinetic oxidative dissolution of As-bearing pyrite due to dissolved oxygen in the ambient groundwater, which is an important mechanism for arsenic release in groundwater both under natural conditions and engineering applications......The spatial distribution of reactive minerals in the subsurface is often a primary factor controlling the fate and transport of contaminants in groundwater systems. However, direct measurement and estimation of heterogeneously distributed minerals are often costly and difficult to obtain. While...

  15. Export of reactive nitrogen from coal-fired power plants in the U.S.: Estimates from a plume-in-grid modeling study - article no. D04308

    Energy Technology Data Exchange (ETDEWEB)

    Vijayaraghavan, K.; Zhang, Y.; Seigneur, C.; Karamchandani, P.; Snell, H.E.

    2009-02-15

    The export of reactive nitrogen (nitrogen oxides and their oxidation products, collectively referred to as NOy) from coal-fired power plants in the U.S. to the rest of the world could have a significant global contribution to ozone. Traditional Eulerian gridded air quality models cannot characterize accurately the chemistry and transport of plumes from elevated point sources such as power plant stacks. A state-of-the-science plume-in-grid (PinG) air quality model, a reactive plume model embedded in an Eulerian gridded model, is used to estimate the export of NOy from 25 large coal-fired power plants in the U. S. (in terms of NOx and SO{sub 2} emissions) in July 2001 to the global atmosphere. The PinG model used is the Community Multiscale Air Quality Model with Advanced Plume Treatment (CMAQ-APT). A benchmark simulation with only the gridded model, CMAQ, is also conducted for comparison purposes. The simulations with and without advanced plume treatment show differences in the calculated export of NOy from the 25 plants considered reflecting the effect of using a detailed and explicit treatment of plume transport and chemistry. The advanced plume treatment results in 31% greater simulated export of NOy compared to the purely grid-based modeling approach. The export efficiency of NOy (the fraction of NOy emitted that is exported) is predicted to be 21% without APT and 27% with APT. When considering only export through the eastern boundary across the Atlantic, CMAQ-APT predicts that the export efficiency is 24% and that 2% of NOy is exported as NOx, 49% as inorganic nitrate, and 25% as PAN. These results are in reasonably good agreement with an analysis reported in the literature of aircraft measurements over the North Atlantic.

  16. 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

  17. The importance of parameter variances, correlations lengths, and cross-correlations in reactive transport models: key considerations for assessing the need for microscale information

    Energy Technology Data Exchange (ETDEWEB)

    Reimus, Paul W [Los Alamos National Laboratory

    2010-12-08

    A process-oriented modeling approach is implemented to examine the importance of parameter variances, correlation lengths, and especially cross-correlations in contaminant transport predictions over large scales. It is shown that the most important consideration is the correlation between flow rates and retardation processes (e.g., sorption, matrix diffusion) in the system. lf flow rates are negatively correlated with retardation factors in systems containing multiple flow pathways, then characterizing these negative correlation(s) may have more impact on reactive transport modeling than microscale information. Such negative correlations are expected in porous-media systems where permeability is negatively correlated with clay content and rock alteration (which are usually associated with increased sorption). Likewise, negative correlations are expected in fractured rocks where permeability is positively correlated with fracture apertures, which in turn are negatively correlated with sorption and matrix diffusion. Parameter variances and correlation lengths are also shown to have important effects on reactive transport predictions, but they are less important than parameter cross-correlations. Microscale information pertaining to contaminant transport has become more readily available as characterization methods and spectroscopic instrumentation have achieved lower detection limits, greater resolution, and better precision. Obtaining detailed mechanistic insights into contaminant-rock-water interactions is becoming a routine practice in characterizing reactive transport processes in groundwater systems (almost necessary for high-profile publications). Unfortunately, a quantitative link between microscale information and flow and transport parameter distributions or cross-correlations has not yet been established. One reason for this is that quantitative microscale information is difficult to obtain in complex, heterogeneous systems. So simple systems that lack the

  18. Reactivity of Cork Extracts with (+)-Catechin and Malvidin-3-O-glucoside in Wine Model Solutions: Identification of a New Family of Ellagitannin-Derived Compounds (Corklins).

    Science.gov (United States)

    Azevedo, Joana; Fernandes, Ana; Oliveira, Joana; Brás, Natércia F; Reis, Sofia; Lopes, Paulo; Roseira, Isabel; Cabral, Miguel; Mateus, Nuno; de Freitas, Victor

    2017-10-04

    The aim of this study was to evaluate the reactivity of phenolic compounds extracted from cork stoppers to wine model solutions with two major wine components, namely, (+)-catechin and malvidin-3-O-glucoside. Besides the formation of some compounds already described in the literature, these reactions also yielded a new family of ellagitannin-derived compounds, named herein as corklins. This new family of compounds that were found to result from the interaction between ellagitannins in alcoholic solutions and (+)-catechin were structurally characterized by mass spectroscopy, nuclear magnetic resonance, and computational methods.

  19. 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)

  20. 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

    2012-08-28

    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.

  1. Targeting a Cross-Reactive Gly m 5 Soy Peptide as Responsible for Hypersensitivity Reactions in a Milk Allergy Mouse Model

    Science.gov (United States)

    Curciarello, Renata; Smaldini, Paola L.; Candreva, Angela M.; González, Virginia; Parisi, Gustavo; Cauerhff, Ana; Barrios, Ivana; Blanch, Luis Bruno; Fossati, Carlos A.

    2014-01-01

    Background Cross-reactivity between soybean allergens and bovine caseins has been previously reported. In this study we aimed to map epitopes of the major soybean allergen Gly m 5 that are co-recognized by casein specific antibodies, and to identify a peptide responsible for the cross-reactivity. Methods Cow's milk protein (CMP)-specific antibodies were used in different immunoassays (immunoblotting, ELISA, ELISA inhibition test) to evaluate the in vitro recognition of soybean proteins (SP). Recombinant Gly m 5 (α), a truncated fragment containing the C-terminal domain (α-T) and peptides of α-T were obtained and epitope mapping was performed with an overlapping peptide assay. Bioinformatics tools were used for epitope prediction by sequence alignment, and for modelling the cross-recognized soy proteins and peptides. The binding of SP to a monoclonal antibody was studied by surface Plasmon resonance (SPR). Finally, the in vivo cross-recognition of SP was assessed in a mouse model of milk allergy. Results Both α and α-T reacted with the different CMP-specific antibodies. α-T contains IgG and IgE epitopes in several peptides, particularly in the peptide named PA. Besides, we found similar values of association and dissociation constants between the α-casein specific mAb and the different milk and soy components. The food allergy mouse model showed that SP and PA contain the cross-reactive B and T epitopes, which triggered hypersensitivity reactions and a Th2-mediated response on CMP-sensitized mice. Conclusions Gly m 5 is a cross-reactive soy allergen and the α-T portion of the molecule contains IgG and IgE immunodominant epitopes, confined to PA, a region with enough conformation to be bound by antibodies. These findings contribute to explain the intolerance to SP observed in IgE-mediated CMA patients, primarily not sensitised to SP, as well as it sets the basis to propose a mucosal immunotherapy for milk allergy using this soy peptide. PMID:24416141

  2. 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.

  3. 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...... fluorescein dye injected in a river is monitored at nearby drinking water wells. Three compounds were considered: an older pesticide MCPP (Mecoprop) which is mobile and relatively persistent, glyphosate (Roundup), a newer biodegradable and strongly sorbing pesticide, and its degradation product AMPA. Global...... 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...

  4. Understanding arsenic mobilization using reactive transport modeling of groundwater hydrochemistry in the Datong basin study plot, China.

    Science.gov (United States)

    Mapoma, Harold Wilson Tumwitike; Xie, Xianjun; Pi, Kunfu; Liu, Yaqing; Zhu, Yapeng

    2016-03-01

    This paper discusses the reactive transport and evolution of arsenic along a selected flow path in a study plot within the central part of Datong basin. The simulation used the TOUGHREACT code. The spatial and temporal trends in hydrochemistry and mineral volume fraction along a flow path were observed. Furthermore, initial simulation of major ions and pH fits closely to the measured data. The study shows that equilibrium conditions may be attained at different stress periods for each parameter simulated. It is noted that the variations in ionic chemistry have a greater impact on arsenic distribution while reducing conditions drive the mobilization of arsenic. The study concluded that the reduction of Fe(iii) and As(v) and probably SO4/HS cycling are significant factors affecting localized mobilization of arsenic. Besides cation exchange and water-rock interaction, incongruent dissolution of silicates is also a significant control mechanism of general chemistry of the Datong basin aquifer.

  5. Reactive or proactive approach towards sustainability? A conceptual framework based on sustainable business models to increase stakeholders' sustainable value capture

    DEFF Research Database (Denmark)

    Rosati, Francesco; Morioka, Sandra; Monteiro de Carvalho, Marly

    2016-01-01

    and challenging companies to seek for business opportunities with an entrepreneurial attitude to help solving sustainable development challenges. By combining both approaches, organizations have the opportunity to increase sustainable value capture by its stakeholders, acting on their institutional responsibility...... as instrument to help companies describe, analyze, manage and communicate their sustainable value proposition, creation, delivery and capture mechanism. In particular, this research focuses on value capture dynamics, aiming to explore how companies can increase their contribution to sustainable development...... sustainability. In this sense, a proactive approach to foster sustainable value capture can complement the reactive approach by delivering value beyond stakeholders' expectations. In this case, companies use their capabilities to identify opportunities to create and deliver sustainable value that stakeholders...

  6. 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.

  7. Oxidation reactivity of 1,2-bis(2,4,6-tribromophenoxy)ethane (BTBPE) by Compound I model of cytochrome P450s

    Institute of Scientific and Technical Information of China (English)

    Zhongyu Wang; Zhiqiang Fu; Qi Yu; Jingwen Chen

    2017-01-01

    Alternative brominated flame retardants (BFRs) have become prevalent as a consequence of restrictions on the use of polybrominated diphenyl ethers (PBDEs).For risk assessment of these alternatives,knowledge of their metabolism via cytochrome P450 enzymes is needed.We have previously proved that density functional theory (DFT) is able to predict the metabolism of PBDEs by revealing the molecular mechanisms.In the current study,the reactivity of 1,2-bis(2,4,6-tribromophenoxy)ethane and structurally similar chemicals with the Compound I model representing the active site of P450 enzymes was investigated.The DFT calculations delineated reaction pathways which lead to reasonable explanations for products that were detected by wet experiments,meanwhile intermediates which cannot be determined were also proposed.Results showed that alkyl hydrogen abstraction will lead to bis(2,4,6-tribromophenoxy)ethanol,which may undergo hydrolysis yielding 2,4,6-tribromophenol,a neurotoxic compound.In addition,a general pattern of oxidation reactivity regarding the 2,4,6-tribromophenyl moiety was observed among several model compounds.Our study has provided insights for convenient evaluation of the metabolism of other structurally similar BFRs.

  8. 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.

  9. A CFD modeling study of the impacts of NO x and VOC emissions on reactive pollutant dispersion in and above a street canyon

    Science.gov (United States)

    Kwak, Kyung-Hwan; Baik, Jong-Jin

    2012-01-01

    A computational fluid dynamics (CFD) model that includes the carbon bond mechanism IV (CBM-IV) is developed and used to investigate reactive pollutant dispersion in and above a street canyon with an aspect ratio of 1. Fourteen emission scenarios of NO x and volatile organic compounds (VOCs) are considered. Dispersion types are classified into NO-type, NO 2-type, and O 3-type dispersion that exhibit concentration maxima at the street bottom, near the center of the street canyon, and above the street canyon, respectively. For the base emission scenario, the number of reactive species is 9 in the NO-type dispersion, 10 in the NO 2-type dispersion, and 15 in the O 3-type dispersion. As the NO x emission level decreases or the VOC emission level increases, some species in the O 3-type dispersion are shifted to the NO 2-type dispersion. The VOC-to-NO x emission ratio is found to be an important factor in determining the transition of dispersion type. In this transition process, OH plays a key role through a radical chain including HO 2, RO, and RO 2. Because of their high OH reactivities, XYL (xylene) and OLE (olefin carbon bond) among VOCs are largely responsible for the transition of dispersion type. The O 3 sensitivity is examined by reducing NO x or VOC emission level by a half. Because the NO titration of O 3 is more pronounced than the NO 2 photolysis and the radical chain process in the street canyon, the O 3 concentration therein is negatively correlated with the NO x emission level and weakly correlated with the VOC emission level. As a result, the street canyon is a negatively NO x-sensitive regime.

  10. 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.

  11. Design of reactive power procurement in deregulated electricity market

    African Journals Online (AJOL)

    user

    novel reactive power procurement model is proposed, which ensure secure and ..... The simulation is performed in the Matlab. .... focus of this paper is a reactive procurement market model, which is a basically two-step optimization process.

  12. 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

  13. 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

  14. 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.

  15. A reactive, scalable, and transferable model for molecular energies from a neural network approach based on local information

    Science.gov (United States)

    Unke, Oliver T.; Meuwly, Markus

    2018-06-01

    Despite the ever-increasing computer power, accurate ab initio calculations for large systems (thousands to millions of atoms) remain infeasible. Instead, approximate empirical energy functions are used. Most current approaches are either transferable between different chemical systems, but not particularly accurate, or they are fine-tuned to a specific application. In this work, a data-driven method to construct a potential energy surface based on neural networks is presented. Since the total energy is decomposed into local atomic contributions, the evaluation is easily parallelizable and scales linearly with system size. With prediction errors below 0.5 kcal mol-1 for both unknown molecules and configurations, the method is accurate across chemical and configurational space, which is demonstrated by applying it to datasets from nonreactive and reactive molecular dynamics simulations and a diverse database of equilibrium structures. The possibility to use small molecules as reference data to predict larger structures is also explored. Since the descriptor only uses local information, high-level ab initio methods, which are computationally too expensive for large molecules, become feasible for generating the necessary reference data used to train the neural network.

  16. Single and double carbon vacancies in pyrene as first models for graphene defects: A survey of the chemical reactivity toward hydrogen

    Science.gov (United States)

    Nieman, Reed; Das, Anita; Aquino, Adélia J. A.; Amorim, Rodrigo G.; Machado, Francisco B. C.; Lischka, Hans

    2017-01-01

    Graphene is regarded as one of the most promising materials for nanoelectronics applications. Defects play an important role in modulating its electronic properties and also enhance its chemical reactivity. In this work the reactivity of single vacancies (SV) and double vacancies (DV) in reaction with a hydrogen atom Hr is studied. Because of the complicated open shell electronic structures of these defects due to dangling bonds, multireference configuration interaction (MRCI) methods are being used in combination with a previously developed defect model based on pyrene. Comparison of the stability of products derived from Csbnd Hr bond formation with different carbon atoms of the different polyaromatic hydrocarbons is made. In the single vacancy case the most stable structure is the one where the incoming hydrogen is bound to the carbon atom carrying the dangling bond. However, stable Csbnd Hr bonded structures are also observed in the five-membered ring of the single vacancy. In the double vacancy, most stable bonding of the reactant Hr atom is found in the five-membered rings. In total, Csbnd Hr bonds, corresponding to local energy minimum structures, are formed with all carbon atoms in the different defect systems and the pyrene itself. Reaction profiles for the four lowest electronic states show in the case of a single vacancy a complex picture of curve crossings and avoided crossings which will give rise to a complex nonadiabatic reaction dynamics involving several electronic states.

  17. 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.

  18. 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

  19. Numerical Study of Natural Gas/Diesel Reactivity Controlled Compression Ignition Combustion with Large Eddy Simulation and Reynolds-Averaged Navier–Stokes Model

    Directory of Open Access Journals (Sweden)

    Amir-Hasan Kakaee

    2018-03-01

    Full Text Available In the current study, a comparative study is performed using Large Eddy Simulation (LES and Reynolds-averaged Navier–Stokes (RANS turbulence models on a natural gas/diesel Reactivity Controlled Compression Ignition (RCCI engine. The numerical results are validated against the available research work in the literature. The RNG (Re-Normalization Group k − ε and dynamic structure models are employed to model turbulent flow for RANS and LES simulations, respectively. Parameters like the premixed natural gas mass fraction, the second start of injection timing (SOI2 of diesel and the engine speed are studied to compare performance of RANS and LES models on combustion and pollutant emissions prediction. The results obtained showed that the LES and RANS model give almost similar predictions of cylinder pressure and heat release rate at lower natural gas mass fractions and late SOI2 timings. However, the LES showed improved capability to predict the natural gas auto-ignition and pollutant emissions prediction compared to RANS model especially at higher natural gas mass fractions.

  20. 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

  1. Sialylated Autoantigen-Reactive IgG Antibodies Attenuate Disease Development in Autoimmune Mouse Models of Lupus Nephritis and Rheumatoid Arthritis

    Directory of Open Access Journals (Sweden)

    Yannic C. Bartsch

    2018-06-01

    Full Text Available Pro- and anti-inflammatory effector functions of IgG antibodies (Abs depend on their subclass and Fc glycosylation pattern. Accumulation of non-galactosylated (agalactosylated; G0 IgG Abs in the serum of rheumatoid arthritis and systemic lupus erythematosus (SLE patients reflects severity of the diseases. In contrast, sialylated IgG Abs are responsible for anti-inflammatory effects of the intravenous immunoglobulin (pooled human serum IgG from healthy donors, administered in high doses (2 g/kg to treat autoimmune patients. However, whether low amounts of sialylated autoantigen-reactive IgG Abs can also inhibit autoimmune diseases is hardly investigated. Here, we explore whether sialylated autoantigen-reactive IgG Abs can inhibit autoimmune pathology in different mouse models. We found that sialylated IgG auto-Abs fail to induce inflammation and lupus nephritis in a B cell receptor (BCR transgenic lupus model, but instead are associated with lower frequencies of pathogenic Th1, Th17 and B cell responses. In accordance, the transfer of small amounts of immune complexes containing sialylated IgG Abs was sufficient to attenuate the development of nephritis. We further showed that administration of sialylated collagen type II (Col II-specific IgG Abs attenuated the disease symptoms in a model of Col II-induced arthritis and reduced pathogenic Th17 cell and autoantigen-specific IgG Ab responses. We conclude that sialylated autoantigen-specific IgG Abs may represent a promising tool for treating pathogenic T and B cell immune responses in autoimmune diseases.

  2. 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.

  3. 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

  4. 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.

  5. 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.

  6. 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.

  7. Reactive transport modeling of chemical and isotope data to identify degradation processes of chlorinated ethenes in a diffusion-dominated media

    DEFF Research Database (Denmark)

    Chambon, Julie Claire Claudia; Damgaard, Ida; Jeannottat, Simon

    . Degradation and transport processes of chlorinated ethenes are not well understood in such geological settings, therefore risk assessment and remediation at these sites are particularly challenging. In this work, a combined approach of chemical and isotope analysis on core samples, and reactive transport...... the source zone (between 6 and 12 mbs). Concentrations and stable isotope ratios of the mother compounds and their daughter products, as well as redox parameters, fatty acids and microbial data, were analyzed with discrete sub-sampling along the cores. More samples (each 5 mm) were collected around...... of dechlorination and degradation pathways (biotic reductive dechlorination or abiotic β-elimination with iron minerals) in three core profiles. The model includes diffusion in the matrix, sequential reductive dechlorination, abiotic degradation, isotope fractionation due to degradation and due to diffusion...

  8. 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

  9. Anti-skeletal muscle atrophy effect of Oenothera odorata root extract via reactive oxygen species-dependent signaling pathways in cellular and mouse model.

    Science.gov (United States)

    Lee, Yong-Hyeon; Kim, Wan-Joong; Lee, Myung-Hun; Kim, Sun-Young; Seo, Dong-Hyun; Kim, Han-Sung; Gelinsky, Michael; Kim, Tack-Joong

    2016-01-01

    Skeletal muscle atrophy can be defined as a decrease of muscle volume caused by injury or lack of use. This condition is associated with reactive oxygen species (ROS), resulting in various muscular disorders. We acquired 2D and 3D images using micro-computed tomography in gastrocnemius and soleus muscles of sciatic-denervated mice. We confirmed that sciatic denervation-small animal model reduced muscle volume. However, the intraperitoneal injection of Oenothera odorata root extract (EVP) delayed muscle atrophy compared to a control group. We also investigated the mechanism of muscle atrophy's relationship with ROS. EVP suppressed expression of SOD1, and increased expression of HSP70, in both H2O2-treated C2C12 myoblasts and sciatic-denervated mice. Moreover, EVP regulated apoptotic signals, including caspase-3, Bax, Bcl-2, and ceramide. These results indicate that EVP has a positive effect on reducing the effect of ROS on muscle atrophy.

  10. 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,...

  11. 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.

  12. Development of the numerical model for reactive transport of radionuclide and bacteria in the single fractured rock

    International Nuclear Information System (INIS)

    Kim, Jung Woo; Baik, Min Hoon

    2010-12-01

    On the aspects of safety case of HLW deep geological disposal system, recently, many researchers in the world have been actively studying about the bacterial effects on the radionuclide transport in the fractured rock. However, the domestic research level related on the area is still insufficient. Therefore, the objective of the research is to introduce the theory and development process of the numerical model, which was newly developed to examine the bacterial effects on the radionuclide transport in the single fractured rock, and to test the model by simulating in some imaginary conditions. From the verification by comparing the simulation results with analytical solution considering only solute transport and rock diffusion, the Pearson's correlation coefficient was greater than 0.99 which demonstrates the accuracy of the model. Since the simulation in the model domain of the single fractured core rock resulted in well-matched mass-balances for all solutes, the robustness and stability of the model could be proved again. Therefore, it is expected that the report can guide the potential model users and can be a referring material for a model developer who is trying to expand and/or update the model

  13. 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

  14. Monadic Functional Reactive Programming

    NARCIS (Netherlands)

    A.J. van der Ploeg (Atze); C Shan

    2013-01-01

    htmlabstractFunctional Reactive Programming (FRP) is a way to program reactive systems in functional style, eliminating many of the problems that arise from imperative techniques. In this paper, we present an alternative FRP formulation that is based on the notion of a reactive computation: a

  15. 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