Energy Technology Data Exchange (ETDEWEB)
Juncosa Rivera, Ricardo; Xu, Tianfu; Pruess, Karsten
2001-01-01
FADES-CORE and TOUGHREACT are codes used to model the non-isothermal multiphase flow with multicomponent reactive transport in porous media. Different flow and reactive transport problems were used to compare the FADES-CORE and TOUGHREACT codes. These problems take into account the different cases of multiphase flow with and without heat transport, conservative transport, and reactive transport. Consistent results were obtained from both codes, which use different numerical methods to solve the differential equations resulting from the various physicochemical processes. Here we present the results obtained from both codes for various cases. Some results are slightly different with minor discrepancies, which have been remedied, so that both codes would be able to reproduce the same processes using the same parameters. One of the discrepancies found is related to the different calculation for thermal conductivity in heat transport, which affects the calculation of the temperatures, as well as the pH of the reaction of calcite dissolution problem modeled. Therefore it is possible to affirm that the pH is highly sensitive to temperature. Generally speaking, the comparison was concluded to be highly satisfactory, leading to the complete verification of the FADES-CORE code. However, we must keep in mind that, as there are no analytical solutions available with which to verify the codes, the TOUGHREACT code has been thoroughly corroborated, given that the only possible way to prove that the code simulation is correct, is by comparing the results obtained with both codes for the identical problems, or to validate the simulation results with actual measured data.
Neutron transport simulation (selected topics)
Vaz, P.
2009-10-01
Neutron transport simulation is usually performed for criticality, power distribution, activation, scattering, dosimetry and shielding problems, among others. During the last fifteen years, innovative technological applications have been proposed (Accelerator Driven Systems, Energy Amplifiers, Spallation Neutron Sources, etc.), involving the utilization of intermediate energies (hundreds of MeV) and high-intensity (tens of mA) proton accelerators impinging in targets of high Z elements. Additionally, the use of protons, neutrons and light ions for medical applications (hadrontherapy) impose requirements on neutron dosimetry-related quantities (such as kerma factors) for biologically relevant materials, in the energy range starting at several tens of MeV. Shielding and activation related problems associated to the operation of high-energy proton accelerators, emerging space-related applications and aircrew dosimetry-related topics are also fields of intense activity requiring as accurate as possible medium- and high-energy neutron (and other hadrons) transport simulation. These applications impose specific requirements on cross-section data for structural materials, targets, actinides and biologically relevant materials. Emerging nuclear energy systems and next generation nuclear reactors also impose requirements on accurate neutron transport calculations and on cross-section data needs for structural materials, coolants and nuclear fuel materials, aiming at improved safety and detailed thermal-hydraulics and radiation damage studies. In this review paper, the state-of-the-art in the computational tools and methodologies available to perform neutron transport simulation is presented. Proton- and neutron-induced cross-section data needs and requirements are discussed. Hot topics are pinpointed, prospective views are provided and future trends identified.
Reactive transport codes for subsurface environmental simulation
Steefel, C.I.; Appelo, C.A.J.; Arora, B.; Kalbacher, D.; Kolditz, O.; Lagneau, V.; Lichtner, P.C.; Mayer, K.U.; Meeussen, J.C.L.; Molins, S.; Moulton, D.; Shao, D.; Simunek, J.; Spycher, N.; Yabusaki, S.B.; Yeh, G.T.
2015-01-01
A general description of the mathematical and numerical formulations used in modern numerical reactive transport codes relevant for subsurface environmental simulations is presented. The formulations are followed by short descriptions of commonly used and available subsurface simulators that
Simulation of an Automated Public Transportation System
Winter, M.K.E.
2016-01-01
Simulation of a new mobility service for urban and regional public transportation operated by automated vehicles • The simulation tool determines for a certain demand the required fleet size and the overall driven kilometers while constraining the maximum passenger waiting time • The simulation
Radiation Transport Calculations and Simulations
Energy Technology Data Exchange (ETDEWEB)
Fasso, Alberto; /SLAC; Ferrari, A.; /CERN
2011-06-30
This article is an introduction to the Monte Carlo method as used in particle transport. After a description at an elementary level of the mathematical basis of the method, the Boltzmann equation and its physical meaning are presented, followed by Monte Carlo integration and random sampling, and by a general description of the main aspects and components of a typical Monte Carlo particle transport code. In particular, the most common biasing techniques are described, as well as the concepts of estimator and detector. After a discussion of the different types of errors, the issue of Quality Assurance is briefly considered.
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
Biological transportation networks: Modeling and simulation
Albi, Giacomo
2015-09-15
We present a model for biological network formation originally introduced by Cai and Hu [Adaptation and optimization of biological transport networks, Phys. Rev. Lett. 111 (2013) 138701]. The modeling of fluid transportation (e.g., leaf venation and angiogenesis) and ion transportation networks (e.g., neural networks) is explained in detail and basic analytical features like the gradient flow structure of the fluid transportation network model and the impact of the model parameters on the geometry and topology of network formation are analyzed. We also present a numerical finite-element based discretization scheme and discuss sample cases of network formation simulations.
Transport simulation of negative magnetic shear discharges
International Nuclear Information System (INIS)
St. John, H.; Taylor, T.S.; Lin-Liu, Y.R.; Turnbull, A.D.
1994-10-01
In the present work the authors present simulations which show that the hollow current profile can be maintained in quasi-steady state through a self-consistently determined combination of bootstrap current and neutral beam and rf current drive. Controllability of the q profile is demonstrated by eliminating low m/n mode number instabilities from these discharges by maintaining q > 1.5 at all times, starting from appropriate initial conditions. At moderately high β p , the bootstrap current can be a substantial fraction of the total current and the ability to maintain the proper total current density profile depends on the bootstrap current profile and the availability of suitable localized heating and current drive. In these simulations, they use electron cyclotron heating, ion cyclotron heating, and electron cyclotron and fast wave current drive. The ability to maintain the profiles is demonstrated using several energy transport models. Self-consistent transport simulations are used to model the SSC discharges using the ONETWO transport code coupled to rf heating and current drive packages FASTWAVE and TORAY. To accurately model inductive and driven current profile evolution, the additional source terms that arise in Faraday's law due to internal flux surface motion are included by coupling the transport calculations to a fixed boundary equilibrium code. To test the sensitivity of the results to the transport model used, they model DIII-D discharges using thermal conductivities consistent with improved confinement DIII-D discharges, and with the Rebut-Lallia-Watkins model of energy transport
Simulating the Interactions Among Land Use, Transportation ...
In most transportation studies, computer models that forecast travel behavior statistics for a future year use static projections of the spatial distribution of future population and employment growth as inputs. As a result, they are unable to account for the temporally dynamic and non-linear interactions among transportation, land use, and socioeconomic systems. System dynamics (SD) provides a common framework for modeling the complex interactions among transportation and other related systems. This study uses a SD model to simulate the cascading impacts of a proposed light rail transit (LRT) system in central North Carolina, USA. The Durham-Orange Light Rail Project (D-O LRP) SD model incorporates relationships among the land use, transportation, and economy sectors to simulate the complex feedbacks that give rise to the travel behavior changes forecasted by the region’s transportation model. This paper demonstrates the sensitivity of changes in travel behavior to the proposed LRT system and the assumptions that went into the transportation modeling, and compares those results to the impacts of an alternative fare-free transit system. SD models such as the D-O LRP SD model can complement transportation studies by providing valuable insight into the interdependent community systems that collectively contribute to travel behavior changes. Presented at the 35th International Conference of the System Dynamics Society in Cambridge, MA, July 18th, 2017
The Science of Transportation Analysis and Simulation
Gleibe, John
2010-03-01
Transportation Science focuses on methods developed to model and analyze the interaction between human behavior and transportation systems. From the human behavioral, or demand, perspective, we are interested in how person and households organize their activities across space and time, with travel viewed as an enabling activity. We have a particular interest in how to model the range of responses to public policy and transportation system changes, which leads to the consideration of both short- and long-term decision-making, interpersonal dependencies, and non-transportation-related opportunities and constraints, including household budgets, land use systems and economic systems. This has led to the development of complex structural econometric modeling systems as well as agent-based simulations. From the transportation systems, or supply, perspective we are interested in the level of service provide by transportation facilities, be it auto, transit or multi-modal systems. This has led to the development of network models and equilibrium concepts as well as hybrid simulation systems based on concepts borrowed from physics, such as fluid flow models, and cellular automata-type models. In this presentation, we review a representative sample of these methods and their use in transportation planning and public policy analysis.
Simulating mass public-transport systems
Directory of Open Access Journals (Sweden)
Jorge Eduardo Ortíz Triviño
2006-01-01
Full Text Available A simulation model for evaluating the performance of a mass public-transport system (MPTS is presented in this report. The final prototype was flexible both for constructing an STPM “skeleton“ and modelling random events characteristic of this type of system. The final model was a queuing network with other elements such as origin- destination matrices and graphs allowing typical MPTS phenomena to be considered. The simulation model reacted as expected to changes in the parameters and allowed defining and evaluating typical performance measurement for queues (e.g. mean time spent in the system and queue, expected queue length as well as others representative of these systems.
Simulation of impurity transport in tokamaks, 1
International Nuclear Information System (INIS)
Amano, T.; Mizuno, J.; Kako, M.
1982-11-01
A computer code to simulate impurity transport in tokamaks are described. The code solves the coupled rate and diffusion equations for a set of plasma ions, hydrogen isotopes plus several charge states of one or more impurity elements. Neoclassical transport for all ion species including both density gradient and temperature gradient effects is used. Impurity ions and plasma ions can be either in Pfirsch-Schluter or plateau-banana regime. Anomalous transport is also considered. Several models are used for atomic rates. The source of impurity is calculated from the sputtering of limiter and wall. The rate and diffusion equations are solved by Cranck-Nicholson's implicit scheme. The Crank-Nicholson's method is compared with more accurate Gear's method and a fairly good agreement is found between the two methods. (author)
Simulations of charge transport in organic compounds
Energy Technology Data Exchange (ETDEWEB)
Vehoff, Thorsten
2010-05-05
We study the charge transport properties of organic liquid crystals, i.e. hexabenzocoronene and carbazole macrocycle, and single crystals, i.e. rubrene, indolocarbazole and benzothiophene derivatives (BTBT, BBBT). The aim is to find structure-property relationships linking the chemical structure as well as the morphology with the bulk charge carrier mobility of the compounds. To this end, molecular dynamics (MD) simulations are performed yielding realistic equilibrated morphologies. Partial charges and molecular orbitals are calculated based on single molecules in vacuum using quantum chemical methods. The molecular orbitals are then mapped onto the molecular positions and orientations, which allows calculation of the transfer integrals between nearest neighbors using the molecular orbital overlap method. Thus we obtain realistic transfer integral distributions and their autocorrelations. In case of organic crystals the differences between two descriptions of charge transport, namely semi-classical dynamics (SCD) in the small polaron limit and kinetic Monte Carlo (KMC) based on Marcus rates, are studied. The liquid crystals are investigated solely in the hopping limit. To simulate the charge dynamics using KMC, the centers of mass of the molecules are mapped onto lattice sites and the transfer integrals are used to compute the hopping rates. In the small polaron limit, where the electronic wave function is spread over a limited number of neighboring molecules, the Schroedinger equation is solved numerically using a semi-classical approach. The carbazole macrocycles form columnar structures arranged on a hexagonal lattice with side chains facing inwards, so columns can closely approach each other allowing inter-columnar and thus three-dimensional transport. We are able to show that, on the time-scales of charge transport, static disorder due to slow side chain motions is the main factor determining the mobility. The high mobility of rubrene is explained by two main
MSTS - Multiphase Subsurface Transport Simulator theory manual
International Nuclear Information System (INIS)
White, M.D.; Nichols, W.E.
1993-05-01
The US Department of Energy, through the Yucca Mountain Site Characterization Project Office, has designated the Yucca Mountain site in Nevada for detailed study as the candidate US geologic repository for spent nuclear fuel and high-level radioactive waste. Site characterization will determine the suitability of the Yucca Mountain site for the potential waste repository. If the site is determined suitable, subsequent studies and characterization will be conducted to obtain authorization from the Nuclear Regulatory Commission to construct the potential waste repository. A principal component of the characterization and licensing processes involves numerically predicting the thermal and hydrologic response of the subsurface environment of the Yucca Mountain site to the potential repository over a 10,000-year period. The thermal and hydrologic response of the subsurface environment to the repository is anticipated to include complex processes of countercurrent vapor and liquid migration, multiple-phase heat transfer, multiple-phase transport, and geochemical reactions. Numerical simulators based on mathematical descriptions of these subsurface phenomena are required to make numerical predictions of the thermal and hydrologic response of the Yucca Mountain subsurface environment The engineering simulator called the Multiphase Subsurface Transport Simulator (MSTS) was developed at the request of the Yucca Mountain Site Characterization Project Office to produce numerical predictions of subsurface flow and transport phenomena at the potential Yucca Mountain site. This document delineates the design architecture and describes the specific computational algorithms that compose MSTS. Details for using MSTS and sample problems are given in the open-quotes User's Guide and Referenceclose quotes companion document
Rare event simulation in radiation transport
International Nuclear Information System (INIS)
Kollman, C.
1993-10-01
This dissertation studies methods for estimating extremely small probabilities by Monte Carlo simulation. Problems in radiation transport typically involve estimating very rare events or the expected value of a random variable which is with overwhelming probability equal to zero. These problems often have high dimensional state spaces and irregular geometries so that analytic solutions are not possible. Monte Carlo simulation must be used to estimate the radiation dosage being transported to a particular location. If the area is well shielded the probability of any one particular particle getting through is very small. Because of the large number of particles involved, even a tiny fraction penetrating the shield may represent an unacceptable level of radiation. It therefore becomes critical to be able to accurately estimate this extremely small probability. Importance sampling is a well known technique for improving the efficiency of rare event calculations. Here, a new set of probabilities is used in the simulation runs. The results are multiple by the likelihood ratio between the true and simulated probabilities so as to keep the estimator unbiased. The variance of the resulting estimator is very sensitive to which new set of transition probabilities are chosen. It is shown that a zero variance estimator does exist, but that its computation requires exact knowledge of the solution. A simple random walk with an associated killing model for the scatter of neutrons is introduced. Large deviation results for optimal importance sampling in random walks are extended to the case where killing is present. An adaptive ''learning'' algorithm for implementing importance sampling is given for more general Markov chain models of neutron scatter. For finite state spaces this algorithm is shown to give with probability one, a sequence of estimates converging exponentially fast to the true solution
Argonne simulation framework for intelligent transportation systems
Energy Technology Data Exchange (ETDEWEB)
Ewing, T.; Doss, E.; Hanebutte, U.; Canfield, T.; Brown-VanHoozer, A.; Tentner, A.
1996-04-01
A simulation framework has been developed which defines a high-level architecture for a large-scale, comprehensive, scalable simulation of an Intelligent Transportation System (ITS). The simulator is designed to run on parallel computers and distributed (networked) computer systems; however, a version for a stand alone workstation is also available. The ITS simulator includes an Expert Driver Model (EDM) of instrumented ``smart`` vehicles with in-vehicle navigation units. The EDM is capable of performing optimal route planning and communicating with Traffic Management Centers (TMC). A dynamic road map data base is sued for optimum route planning, where the data is updated periodically to reflect any changes in road or weather conditions. The TMC has probe vehicle tracking capabilities (display position and attributes of instrumented vehicles), and can provide 2-way interaction with traffic to provide advisories and link times. Both the in-vehicle navigation module and the TMC feature detailed graphical user interfaces that includes human-factors studies to support safety and operational research. Realistic modeling of variations of the posted driving speed are based on human factor studies that take into consideration weather, road conditions, driver`s personality and behavior and vehicle type. The simulator has been developed on a distributed system of networked UNIX computers, but is designed to run on ANL`s IBM SP-X parallel computer system for large scale problems. A novel feature of the developed simulator is that vehicles will be represented by autonomous computer processes, each with a behavior model which performs independent route selection and reacts to external traffic events much like real vehicles. Vehicle processes interact with each other and with ITS components by exchanging messages. With this approach, one will be able to take advantage of emerging massively parallel processor (MPP) systems.
Modeling VOC transport in simulated waste drums
International Nuclear Information System (INIS)
Liekhus, K.J.; Gresham, G.L.; Peterson, E.S.; Rae, C.; Hotz, N.J.; Connolly, M.J.
1993-06-01
A volatile organic compound (VOC) transport model has been developed to describe unsteady-state VOC permeation and diffusion within a waste drum. Model equations account for three primary mechanisms for VOC transport from a void volume within the drum. These mechanisms are VOC permeation across a polymer boundary, VOC diffusion across an opening in a volume boundary, and VOC solubilization in a polymer boundary. A series of lab-scale experiments was performed in which the VOC concentration was measured in simulated waste drums under different conditions. A lab-scale simulated waste drum consisted of a sized-down 55-gal metal drum containing a modified rigid polyethylene drum liner. Four polyethylene bags were sealed inside a large polyethylene bag, supported by a wire cage, and placed inside the drum liner. The small bags were filled with VOC-air gas mixture and the VOC concentration was measured throughout the drum over a period of time. Test variables included the type of VOC-air gas mixtures introduced into the small bags, the small bag closure type, and the presence or absence of a variable external heat source. Model results were calculated for those trials where the VOC permeability had been measured. Permeabilities for five VOCs [methylene chloride, 1,1,2-trichloro-1,2,2-trifluoroethane (Freon-113), 1,1,1-trichloroethane, carbon tetrachloride, and trichloroethylene] were measured across a polyethylene bag. Comparison of model and experimental results of VOC concentration as a function of time indicate that model accurately accounts for significant VOC transport mechanisms in a lab-scale waste drum
TOUGH, Unsaturated Groundwater Transport and Heat Transport Simulation
International Nuclear Information System (INIS)
Pruess, K.A.; Cooper, C.; Osnes, J.D.
1992-01-01
1 - Description of program or function: A successor to the TOUGH program, TOUGH2 offers added capabilities and user features, including the flexibility to handle different fluid mixtures (water, water with tracer; water, CO 2 ; water, air; water, air with vapour pressure lowering, and water, hydrogen), facilities for processing of geometric data (computational grids), and an internal version control system to ensure referenceability of code applications. TOUGH (Transport of Unsaturated Groundwater and Heat) is a multi-dimensional numerical model for simulating the coupled transport of water, vapor, air, and heat in porous and fractured media. The program provides options for specifying injection or withdrawal of heat and fluids. Although primarily designed for studies of high-level nuclear waste isolation in partially saturated geological media, it should also be useful for a wider range of problems in heat and moisture transfer, and in the drying of porous materials. For example, geothermal reservoir simulation problems can be handled simply by setting the air mass function equal to zero on input. The TOUGH simulator was developed for problems involving strongly heat-driven flow. To describe these phenomena a multi-phase approach to fluid and heat flow is used, which fully accounts for the movement of gaseous and liquid phases, their transport of latent transitions between liquid and vapor. TOUGH takes account of fluid flow in both liquid and gaseous phases occurring under pressure, viscous, and gravity forces according to Darcy's law. Interference between the phases is represented by means of relative permeability functions. The code handles binary, but not Knudsen, diffusion in the gas phase and capillary and phase absorption effects for the liquid phase. Heat transport occurs by means of conduction with thermal conductivity dependent on water saturation, convection, and binary diffusion, which includes both sensible and latent heat. 2 - Method of solution: All
Transport simulation of mangoes irradiated for exportation
International Nuclear Information System (INIS)
Broisler, Paula Olhe
2007-01-01
It had been studied the effect of the ionizing radiation (gamma) in mangoes for exportation, simulating the stage of preservation of the fruit during its transport, through the refrigeration in cold chamber. In a first stage they had been analyzed through loss of weight, pH, treatable acidity, soluble solid, texture and decomposition. Later, sensorial analyses had been become fulfilled (alterations of color, odor, flavor, texture). The assays had been carried through in two stadiums of maturation of the fruits, that is, 2 and 3, with the intention of studying optimum point of harvest for the best dosage of irradiation. The results disclose together that the treatment of the mangoes Tommy Atkins in the dose of 0,75 kGy was significant, with the fruit in stadium 2, for the retardation of the matureness and consequent profit of time for the exportation. (author)
Transport Simulations for Fast Ignition on NIF
Energy Technology Data Exchange (ETDEWEB)
Strozzi, D J; Tabak, M; Grote, D P; Cohen, B I; Shay, H D; Town, R J; Kemp, A J; Key, M
2009-10-26
We are designing a full hydro-scale cone-guided, indirect-drive FI coupling experiment, for NIF, with the ARC-FIDO short-pulse laser. Current rad-hydro designs with limited fuel jetting into cone tip are not yet adequate for ignition. Designs are improving. Electron beam transport simulations (implicit-PIC LSP) show: (1) Magnetic fields and smaller angular spreads increase coupling to ignition-relevant 'hot spot' (20 um radius); (2) Plastic CD (for a warm target) produces somewhat better coupling than pure D (cryogenic target) due to enhanced resistive B fields; and (3) The optimal T{sub hot} for this target is {approx} 1 MeV; coupling falls by 3x as T{sub hot} rises to 4 MeV.
Atom optics simulator of lattice transport phenomena
An, Fangzhao; Meier, Eric; Gadway, Bryce
2016-05-01
We report on a novel scheme for studying lattice transport phenomena, based on the controlled momentum-space dynamics of ultracold atomic matter waves. In the effective tight binding models that can be simulated, we demonstrate that this technique allows for a local and time-dependent control over all system parameters, and additionally allows for single-site resolved detection of atomic populations. We demonstrate full control over site-to-site off-diagonal tunneling elements (amplitude and phase) and diagonal site-energies, through the observation of continuous time quantum walks, Bloch oscillations, and negative tunneling. These capabilities open up new prospects in the experimental study of disordered and topological systems.
Correlated prompt fission data in transport simulations
Talou, P.; Vogt, R.; Randrup, J.; Rising, M. E.; Pozzi, S. A.; Verbeke, J.; Andrews, M. T.; Clarke, S. D.; Jaffke, P.; Jandel, M.; Kawano, T.; Marcath, M. J.; Meierbachtol, K.; Nakae, L.; Rusev, G.; Sood, A.; Stetcu, I.; Walker, C.
2018-01-01
Detailed information on the fission process can be inferred from the observation, modeling and theoretical understanding of prompt fission neutron and γ-ray observables. Beyond simple average quantities, the study of distributions and correlations in prompt data, e.g., multiplicity-dependent neutron and γ-ray spectra, angular distributions of the emitted particles, n - n, n - γ, and γ - γ correlations, can place stringent constraints on fission models and parameters that would otherwise be free to be tuned separately to represent individual fission observables. The FREYA and CGMF codes have been developed to follow the sequential emissions of prompt neutrons and γ rays from the initial excited fission fragments produced right after scission. Both codes implement Monte Carlo techniques to sample initial fission fragment configurations in mass, charge and kinetic energy and sample probabilities of neutron and γ emission at each stage of the decay. This approach naturally leads to using simple but powerful statistical techniques to infer distributions and correlations among many observables and model parameters. The comparison of model calculations with experimental data provides a rich arena for testing various nuclear physics models such as those related to the nuclear structure and level densities of neutron-rich nuclei, the γ-ray strength functions of dipole and quadrupole transitions, the mechanism for dividing the excitation energy between the two nascent fragments near scission, and the mechanisms behind the production of angular momentum in the fragments, etc. Beyond the obvious interest from a fundamental physics point of view, such studies are also important for addressing data needs in various nuclear applications. The inclusion of the FREYA and CGMF codes into the MCNP6.2 and MCNPX - PoliMi transport codes, for instance, provides a new and powerful tool to simulate correlated fission events in neutron transport calculations important in
Chen-Fu Liao; David Levinson; Henry Liu
2008-01-01
The practice of transportation engineering and planning has evolved substantially over the past several decades. A new paradigm for transportation engineering education is required to better engage students and deliver knowledge. Simulation tools have been used by transportation professionals to evaluate and analyze the potential impact of design or control strategy changes. Conveying complex transportation concepts can be effectively achieved by exploring them through simulation. Simulation ...
Simulations of proppant transport in microfractures
Bancewicz, Mateusz; Poła, Jakub; Koza, Zbigniew
2017-04-01
During the hydraulic fracturing of oil and gas shales a mixture of fracking fluid and solid proppant is injected into the rock fractures. Since this process takes place under physically extreme conditions, a few kilometers under the earth surface, it is practically impossible to obtain detailed, in situ data about the actual proppant transport on the scale of individual fractures and proppant grains. One way to improve our understanding of this technologically critical phenomenon is through numerical simulations. We use two standard computational fluid dynamics (CFD) solvers, finite volume (FVM) and lattice-Boltzmann (LBM) methods, and couple them with the discrete element method (DEM) in a fully resolved manner [1, 2, 3] to track the fluid parameters and proppant trajectories. This approach allows us to simulate up to about a thousand proppant agents in an arbitrary 3D fracture geometry filled with a fluid, with proppant-proppant, proppant-fluid, and fluid-proppant interactions taken into account. In this report we focus on two problems crucial for efficient and sufficiently accurate numerical simulations of proppant transport and sedimentation. 1. Is rotation of proppant grains an important factor determining the final distribution of proppants during proppant sedimentation in a realistically narrow, wiggly fracture? 2. Is the lubrication force necessary for the proper reconstruction of collision events between particles and walls as well as between particles themselves [4]? Our preliminary results show that the answer to the first question is negative. Due to a large number of proppant-proppant and proppant-wall collisions, as well as because of the damping effect of the proppant-fluid coupling, the influence of the proppant rotation on the proppant sedimentation appears to be negligible. However, the answer to the second question is positive: the lubrication force plays an important role in the proper numerical recovery of collisions. References: [1] D. R. J
Charge-transport simulations in organic semiconductors
Energy Technology Data Exchange (ETDEWEB)
May, Falk
2012-07-06
In this thesis we have extended the methods for microscopic charge-transport simulations for organic semiconductors, where weak intermolecular interactions lead to spatially localized charge carriers, and the charge transport occurs as an activated hopping process between diabatic states. In addition to weak electronic couplings between these states, different electrostatic environments in the organic material lead to a broadening of the density of states for the charge energies which limits carrier mobilities. The contributions to the method development include (i) the derivation of a bimolecular charge-transfer rate, (ii) the efficient evaluation of intermolecular (outer-sphere) reorganization energies, (iii) the investigation of effects of conformational disorder on intramolecular reorganization energies or internal site energies and (iv) the inclusion of self-consistent polarization interactions for calculation of charge energies. These methods were applied to study charge transport in amorphous phases of small molecules used in the emission layer of organic light emitting diodes (OLED). When bulky substituents are attached to an aromatic core in order to adjust energy levels or prevent crystallization, a small amount of delocalization of the frontier orbital to the substituents can increase electronic couplings between neighboring molecules. This leads to improved charge-transfer rates and, hence, larger charge-mobility. We therefore suggest using the mesomeric effect (as opposed to the inductive effect) when attaching substituents to aromatic cores, which is necessary for example in deep blue OLEDs, where the energy levels of a host molecule have to be adjusted to those of the emitter. Furthermore, the energy landscape for charges in an amorphous phase cannot be predicted by mesoscopic models because they approximate the realistic morphology by a lattice and represent molecular charge distributions in a multipole expansion. The microscopic approach shows that
Transport simulations of ohmic ignition experiment: IGNITEX
International Nuclear Information System (INIS)
Uckan, N.A.; Howe, H.C.
1987-12-01
The IGNITEX device, proposed by Rosenbluth et al., is a compact, super-high-field, high-current, copper-coil tokamak envisioned to reach ignition with ohmic (OH) heating alone. Several simulations of IGNITEX were made with a 0-D global model and with the 1-D PROCTR transport code. It is shown that OH ignition is a sensitive function of the assumptions about density profile, wall reflectivity of synchrotron radiation, impurity radiation, plasma edge conditions, and additional anomalous losses. In IGNITEX, OH ignition is accessible with nearly all scalings based on favorable OH confinement (such as neo-Alcator). Also, OH ignition appears to be accessible for most (not all) L-mode scalings (such as Kaye-Goldston), provided that the density profile is not too broad (parabolic or more peaked profiles are needed), Z/sub eff/ is not too large, and anomalous radiation and alpha losses and/or other enhanced transport losses (eta/sub i/ modes, edge convective energy losses, etc.) are not present. In IGNITEX, because the figure-of-merit parameters are large, ignition can be accessed (either with OH heating alone or with the aid of a small amount of auxiliary power) at relatively low beta, far from stability limits. Once the plasma is ignited, thermal runaway is prevented naturally by a combination of increased synchrotron radiation, burnout of the fuel in the plasma core and replacement by thermal alphas, and the reduction in the thermal plasma confinement assumed in L-mode-like scalings. 12 refs., 5 figs., 1 tab
Transport simulations of ohmic ignition experiment: IGNITEX
International Nuclear Information System (INIS)
Uckan, N.A.; Howe, H.C.
1987-01-01
The IGNITEX device, proposed by Rosenbluth et al., is a compact, super-high-field, high-current, copper-coil tokamak envisioned to reach ignition with ohmic (OH) heating alone. Several simulations of IGNITEX were made with a 0-D global model and with the 1-D PROCTR transport code. It is shown that OH ignition is a sensitive function of the assumptions about density profile, wall reflectivity of synchrotron radiation, impurity radiation, plasma edge conditions, and additional anomalous losses. In IGNITEX, OH ignition is accessible with nearly all scalings based on favorable OH confinement (such as neo-Alcator). Also, OH ignition appears to be accessible for most (not all) L-mode scalings (such as Kaye-Goldston), provided that the density profile is not too broad (parabolic or more peaked profiles are needed), Z/sub eff/ is not too large (≤2), and anomalous radiation and alpha losses and/or other enhanced transport losses (/eta//sub i/ modes, edge convective energy losses, etc.) are not present. In IGNITEX, because the figure-of-merit parameters (aB 0 2 /q* /approximately/ IB 0 , etc.) are large, ignition can be accessed (either with OH heating alone or with the aid of a small amount of auxiliary power) at relatively low beta, far from stability limits. Once the plasma is ignited, thermal runaway is prevented naturally by a combination of increased synchrotron radiation, burnout of the fuel in the plasma core and replacement by thermal alphas, and the reduction in the thermal plasma confinement assumed in L-mode-like scalings. 12 refs., 5 figs., 1 tab
Using PHREEQC to simulate solute transport in fractured bedrock.
Lipson, David S; McCray, John E; Thyne, Geoffrey D
2007-01-01
The geochemical computer model PHREEQC can simulate solute transport in fractured bedrock aquifers that can be conceptualized as dual-porosity flow systems subject to one-dimensional advective-dispersive transport in the bedrock fractures and diffusive transport in the bedrock matrix. This article demonstrates how the physical characteristics of such flow systems can be parameterized for use in PHREEQC, it provides a method for minimizing numerical dispersion in PHREEQC simulations, and it compares PHREEQC simulations with results of an analytical solution. The simulations assumed a dual-porosity conceptual model involving advective-reactive-dispersive transport in the mobile zone (bedrock fracture) and diffusive-reactive transport in the immobile zone (bedrock matrix). The results from the PHREEQC dual-porosity transport model that uses a finite-difference approach showed excellent agreement compared with an analytical solution.
Sediment transport simulation in an armoured stream
Milhous, Robert T.; Bradley, Jeffrey B.; Loeffler, Cindy L.
1986-01-01
Improved methods of calculating bed material stability and transport must be developed for a gravel bed stream having an armoured surface in order to use the HEC-6 model to examine channel change. Good possibilities exist for use of a two layer model based on the Schoklitsch and the Einstein-Brown transport equations. In Einstein-Brown the D35 of the armour is used for stabilities and the D50 of the bed (sub-surface) is used for transport. Data on the armour and sub-surface size distribution needs to be obtained as part of a bed material study in a gravel bed river; a "shovel" sample is not adequate. The Meyer-Peter, Muller equation should not be applied to a gravel bed stream with an armoured surface to estimate the initiation of transport or for calculation of transport at low effective bed shear stress.
Simulation of a low energy beam transport line
International Nuclear Information System (INIS)
Yang Yao; Liu Zhanwen; Zhang Wenhui; Ma Hongyi; Zhang Xuezhen; Zhao Hongwei; Yao Ze'en
2012-01-01
A 2.45 GHz electron cyclotron resonance intense proton source and a low energy beam transport line with dual-Glaser lens were designed and fabricated by Institute of Modern Physics for a compact pulsed hadron source at Tsinghua. The intense proton beams extracted from the ion source are transported through the transport line to match the downstream radio frequency quadrupole accelerator. Particle-in-cell code BEAMPATH was used to carry out the beam transport simulations and optimize the magnetic field structures of the transport line. Emittance growth due to space charge and spherical aberrations of the Glaser lens were studied in both theory and simulation. The results show that narrow beam has smaller aberrations and better beam quality through the transport line. To better match the radio frequency quadrupole accelerator, a shorter transport line is desired with sufficient space charge neutralization. (authors)
Standardization of transportation classes for object-oriented deployment simulations.
Energy Technology Data Exchange (ETDEWEB)
Burke, J. F., Jr.; Howard, D. L.; Jackson, J.; Macal, C. M.; Nevins, M. R.; Van Groningen, C. N.
1999-07-30
Many recent efforts to integrate transportation and deployment simulations, although beneficial, have lacked a feature vital for seamless integration: a common data class representation. It is an objective of the Department of Defense (DoD) to standardize all classes used in object-oriented deployment simulations by developing a standard class attribute representation and behavior for all deployment simulations that rely on an underlying class representation. The Extensive Hierarchy and Object Representation for Transportation Simulations (EXHORT) is a collection of three hierarchies that together will constitute a standard and consistent class attribute representation and behavior that could be used directly by a large set of deployment simulations. The first hierarchy is the Transportation Class Hierarchy (TCH), which describes a significant portion of the defense transportation system; the other two deal with infrastructure and resource classes. EXHORT will allow deployment simulations to use the same set of underlying class data, ensure transparent exchanges, reduce the effort needed to integrate simulations, and permit a detailed analysis of the defense transportation system. This paper describes EXHORT's first hierarchy, the TCH, and provides a rationale for why it is a helpful tool for modeling major portions of the defense transportation system.
Solving wood chip transport problems with computer simulation.
Dennis P. Bradley; Sharon A. Winsauer
1976-01-01
Efficient chip transport operations are difficult to achieve due to frequent and often unpredictable changes in distance to market, chipping rate, time spent at the mill, and equipment costs. This paper describes a computer simulation model that allows a logger to design an efficient transport system in response to these changing factors.
Simulation of suspended sediment transport initialized with satellite ...
Indian Academy of Sciences (India)
have described the effective use of satellite remote sensing data in modelling sediment transport. Quillon et al. (2004) have coupled remote sens- ing data with in situ measurements to simulate suspended sediment transport in New Caledonia. Lagoon. Initial distribution of sediment concentrations are of critical importance ...
Plasma confinement theory and transport simulation
International Nuclear Information System (INIS)
Ross, D.W.
1993-10-01
The objectives of the Fusion Research Center Theory Program continue to be: (1) to advance the transport studies of tokamaks, including development and maintenance of the Magnetic Fusion Energy Database; and (2) to provide theoretical interpretation, modeling and equilibrium and stability studies for the TEXT-Upgrade tokamak. Publications and reports and conference presentations for the grant period are listed. Work is described in five basic categories: A. Magnetic Fusion Energy Database; B. Computational Support and Numerical Modeling; C. Support for TEXT-Upgrade and Diagnostics; D. Transport Studies; E. Alfven Waves
Simulation of transport equations with Monte Carlo
International Nuclear Information System (INIS)
Matthes, W.
1975-09-01
The main purpose of the report is to explain the relation between the transport equation and the Monte Carlo game used for its solution. The introduction of artificial particles carrying a weight provides one with high flexibility in constructing many different games for the solution of the same equation. This flexibility opens a way to construct a Monte Carlo game for the solution of the adjoint transport equation. Emphasis is laid mostly on giving a clear understanding of what to do and not on the details of how to do a specific game
Vehicle Modeling for Future Generation Transportation Simulation
2009-05-10
Recent development of inter-vehicular wireless communication technologies have motivated many innovative applications aiming at significantly increasing traffic throughput and improving highway safety. Powerful traffic simulation is an indispensable ...
The Electron Transport Chain: An Interactive Simulation
Romero, Chris; Choun, James
2014-01-01
This activity provides students an interactive demonstration of the electron transport chain and chemiosmosis during aerobic respiration. Students use simple, everyday objects as hydrogen ions and electrons and play the roles of the various proteins embedded in the inner mitochondrial membrane to show how this specific process in cellular…
Plasma confinement theory and transport simulation
International Nuclear Information System (INIS)
Ross, D.W.
1992-04-01
The objectives are: (1) to advance the transport studies of tokamaks, including development and maintenance of the Magnetic Fusion Energy Database, and (2) to provide theoretical interpretation, modeling and equilibrium and stability studies for TEXT-Upgrade. Recent reports, publications, and conference presentations of the Fusion Research Center are listed
Plasma confinement theory and transport simulation
Energy Technology Data Exchange (ETDEWEB)
Ross, D.W.
1992-04-01
The objectives are: (1) to advance the transport studies of tokamaks, including development and maintenance of the Magnetic Fusion Energy Database, and (2) to provide theoretical interpretation, modeling and equilibrium and stability studies for TEXT-Upgrade. Recent reports, publications, and conference presentations of the Fusion Research Center are listed.
Molecular Electronics: Insight from First-Principles Transport Simulations
DEFF Research Database (Denmark)
Paulsson, Magnus; Frederiksen, Thomas; Brandbyge, Mads
2010-01-01
with transport calculations to study more irregular situations, such as the evolution of a nanoscale contact with the mechanically controllable break-junction technique. Finally we discuss calculations of inelastic electron tunnelling spectroscopy as a characterization technique that reveals information about...... the electronic transport. Here we describe key computational ingredients and discuss these in relation to simulations for scanning tunneling microscopy (STM) experiments with C-60 molecules where the experimental geometry is well characterized. We then show how molecular dynamics simulations may be combined...... the atomic arrangement and transport channels....
A quantum energy transport model for semiconductor device simulation
Energy Technology Data Exchange (ETDEWEB)
Sho, Shohiro, E-mail: shoshohiro@gmail.com [Graduate School of Information Science and Technology, Osaka University, Osaka (Japan); Odanaka, Shinji [Computer Assisted Science Division, Cybermedia Center, Osaka University, Osaka (Japan)
2013-02-15
This paper describes numerical methods for a quantum energy transport (QET) model in semiconductors, which is derived by using a diffusion scaling in the quantum hydrodynamic (QHD) model. We newly drive a four-moments QET model similar with a classical ET model. Space discretization is performed by a new set of unknown variables. Numerical stability and convergence are obtained by developing numerical schemes and an iterative solution method with a relaxation method. Numerical simulations of electron transport in a scaled MOSFET device are discussed. The QET model allows simulations of quantum confinement transport, and nonlocal and hot-carrier effects in scaled MOSFETs.
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)
Particle Transport Simulation on Heterogeneous Hardware
CERN. Geneva
2014-01-01
CPUs and GPGPUs. About the speaker Vladimir Koylazov is CTO and founder of Chaos Software and one of the original developers of the V-Ray raytracing software. Passionate about 3D graphics and programming, Vlado is the driving force behind Chaos Group's software solutions. He participated in the implementation of algorithms for accurate light simulations and support for different hardware platforms, including CPU and GPGPU, as well as distributed calculat...
Oxygen transport properties estimation by DSMC-CT simulations
International Nuclear Information System (INIS)
Bruno, Domenico; Frezzotti, Aldo; Ghiroldi, Gian Pietro
2014-01-01
Coupling DSMC simulations with classical trajectories calculations is emerging as a powerful tool to improve predictive capabilities of computational rarefied gas dynamics. The considerable increase of computational effort outlined in the early application of the method (Koura,1997) can be compensated by running simulations on massively parallel computers. In particular, GPU acceleration has been found quite effective in reducing computing time (Ferrigni,2012; Norman et al.,2013) of DSMC-CT simulations. The aim of the present work is to study rarefied Oxygen flows by modeling binary collisions through an accurate potential energy surface, obtained by molecular beams scattering (Aquilanti, et al.,1999). The accuracy of the method is assessed by calculating molecular Oxygen shear viscosity and heat conductivity following three different DSMC-CT simulation methods. In the first one, transport properties are obtained from DSMC-CT simulations of spontaneous fluctuation of an equilibrium state (Bruno et al, Phys. Fluids, 23, 093104, 2011). In the second method, the collision trajectory calculation is incorporated in a Monte Carlo integration procedure to evaluate the Taxman’s expressions for the transport properties of polyatomic gases (Taxman,1959). In the third, non-equilibrium zero and one-dimensional rarefied gas dynamic simulations are adopted and the transport properties are computed from the non-equilibrium fluxes of momentum and energy. The three methods provide close values of the transport properties, their estimated statistical error not exceeding 3%. The experimental values are slightly underestimated, the percentage deviation being, again, few percent
Quantum Transport Simulations of Nanoscale Materials
Obodo, Tobechukwu Joshua
2016-01-07
Nanoscale materials have many potential advantages because of their quantum confinement, cost and producibility by low-temperature chemical methods. Advancement of theoretical methods as well as the availability of modern high-performance supercomputers allow us to control and exploit their microscopic properties at the atomic scale, hence making it possible to design novel nanoscale molecular devices with interesting features (e.g switches, rectifiers, negative differential conductance, and high magnetoresistance). In this thesis, state-of-the-art theoretical calculations have been performed for the quantum transport properties of nano-structured materials within the framework of Density Functional Theory (DFT) and the Nonequilibrium Green\\'s Function (NEGF) formalism. The switching behavior of a dithiolated phenylene-vinylene oligomer sandwiched between Au(111) electrodes is investigated. The molecule presents a configurational bistability, which can be exploited in constructing molecular memories, switches, and sensors. We find that protonation of the terminating thiol groups is at the origin of the change in conductance. H bonding at the thiol group weakens the S-Au bond, and thus lowers the conductance. Our results allow us to re-interpret the experimental data originally attributing the conductance reduction to H dissociation. Also examined is current-induced migration of atoms in nanoscale devices that plays an important role for device operation and breakdown. We studied the migration of adatoms and defects in graphene and carbon nanotubes under finite bias. We demonstrate that current-induced forces within DFT are non-conservative, which so far has only been shown for model systems, and can lower migration barrier heights. Further, we investigated the quantum transport behavior of an experimentally observed diblock molecule by varying the amounts of phenyl (donor) and pyrimidinyl (acceptor) rings under finite bias. We show that a tandem configuration of
Stochastic algorithm for simulating gas transport coefficients
Rudyak, V. Ya.; Lezhnev, E. V.
2018-02-01
The aim of this paper is to create a molecular algorithm for modeling the transport processes in gases that will be more efficient than molecular dynamics method. To this end, the dynamics of molecules are modeled stochastically. In a rarefied gas, it is sufficient to consider the evolution of molecules only in the velocity space, whereas for a dense gas it is necessary to model the dynamics of molecules also in the physical space. Adequate integral characteristics of the studied system are obtained by averaging over a sufficiently large number of independent phase trajectories. The efficiency of the proposed algorithm was demonstrated by modeling the coefficients of self-diffusion and the viscosity of several gases. It was shown that the accuracy comparable to the experimental one can be obtained on a relatively small number of molecules. The modeling accuracy increases with the growth of used number of molecules and phase trajectories.
Simulation of transportation of low enriched uranium solutions
International Nuclear Information System (INIS)
Hope, E.P.; Ades, M.J.
1996-01-01
A simulation of the transportation by truck of low enriched uranium solutions has been completed for NEPA purposes at the Savannah River Site. The analysis involves three distinct source terms, and establishes the radiological risks of shipment to three possible destinations. Additionally, loading accidents were analyzed to determine the radiological consequences of mishaps during handling and delivery. Source terms were developed from laboratory measurements of chemical samples from low enriched uranium feed materials being stored at SRS facilities, and from manufacturer data on transport containers. The transportation simulations were accomplished over the INTERNET using the DOE TRANSNET system at Sandia National Laboratory. The HIGHWAY 3.3 code was used to analyze routing scenarios, and the RADTRAN 4 code was used to analyze incident free and accident risks of transporting radiological materials. Loading accidents were assessed using the Savannah River Site AXAIR89Q and RELEASE 2 codes
Transport phenomena of polar biomolecules and colloids : perspectives through simulation
Terämä, Emma
2007-01-01
The thesis focuses on the transport of polar biomolecules and colloid particles studied through atomistic and coarse-grained simulation techniques. The thesis is comprised of two themes complementing one another. First we concentrate on the structural and dynamical aspects of alcohol molecules in lipid bilayers with varying degree of unsaturation. Second, the thesis employs dielectrophoresis to elucidate the non-equilibrium transport phenomena of nano-sized colloidal particles. The former is ...
Quantum Simulator for Transport Phenomena in Fluid Flows
Mezzacapo, A.; Sanz, M.; Lamata, L.; Egusquiza, I. L.; Succi, S.; Solano, E.
2015-08-01
Transport phenomena still stand as one of the most challenging problems in computational physics. By exploiting the analogies between Dirac and lattice Boltzmann equations, we develop a quantum simulator based on pseudospin-boson quantum systems, which is suitable for encoding fluid dynamics transport phenomena within a lattice kinetic formalism. It is shown that both the streaming and collision processes of lattice Boltzmann dynamics can be implemented with controlled quantum operations, using a heralded quantum protocol to encode non-unitary scattering processes. The proposed simulator is amenable to realization in controlled quantum platforms, such as ion-trap quantum computers or circuit quantum electrodynamics processors.
Mathematical simulation of sediment and radionuclide transport in estuaries
International Nuclear Information System (INIS)
Onishi, Y.; Trent, D.S.
1982-11-01
The finite element model LFESCOT (Flow, Energy, Salinity, Sediment and Contaminant Transport Model) was synthesized under this study to simulate radionuclide transport in estuaries to obtain accurate radionuclide distributions which are affected by these factors: time variance, three-dimensional flow, temperature, salinity, and sediments. Because sediment transport and radionuclide adsorption/desorption depend strongly on sizes or types of sediments, FLESCOT simulates sediment and a sediment-sorbed radionuclide for the total of three sediment-size fractions (or sediment types) of both cohesive and noncohesive sediments. It also calculates changes of estuarine bed conditions, including bed elevation changes due to sediment erosion/deposition, and three-dimensional distributions of three bed sediment sizes and sediment-sorbed radionuclides within the bed. Although the model was synthesized for radionuclide transport, it is general enough to also handle other contaminants such as heavy metals, pesticides, or toxic chemicals. The model was checked for its capability for flow, water surface elevation change, salinity, sediment and radionuclide transport under various simple conditions first, confirming the general validity of the model's computational schemes. These tests also revealed that FLESCOT can use large aspect ratios of computational cells, which are necessary in handling long estuarine study areas. After these simple tests, FLESCOT was applied to the Hudson River estuary between Chelsea and the mouth of the river to examine how well the model can predict radionuclide transport through simulating tidally influenced three-dimensional flow, salinity, sediment and radionuclide movements with their interactions
Global numerical simulations of turbulence and transport in a tokamak
Energy Technology Data Exchange (ETDEWEB)
Thyagaraja, A.
1996-07-01
In this work an attempt is made to present an overview of the work on global numerical simulations of tokamak turbulence and transport being conducted at Culham using a two-fluid, electromagnetic, Large Eddy Simulation (LES) code called CUTIE which has been developed for the purpose. This review discusses the motivation and philosophy behind the construction of this code, its principal features, some results and the possible course of future investigations. (UK).
Simulation of contaminated sediment transport in White Oak Creek basin
International Nuclear Information System (INIS)
Bao, Y.; Clapp, R.B.; Brenkert, A.L.; Moore, T.D.; Fontaine, T.A.
1995-01-01
This paper presents a systematic approach to management of the contaminated sediments in the White Oak Creek watershed at Oak Ridge National Laboratory near Oak Ridge, Tennessee. The primary contaminant of concern is radioactive cesium-137 ( 137 Cs), which binds to soil and sediment particles. The key components in the approach include an intensive sampling and monitoring system for flood events; modeling of hydrological processes, sediment transport, and contaminant flux movement; and a decision framework with a detailed human health risk analysis. Emphasis is placed on modeling of watershed rainfall-runoff and contaminated sediment transport during flooding periods using the Hydrologic Simulation Program- Fortran (HSPF) model. Because a large number of parameters are required in HSPF modeling, the major effort in the modeling process is the calibration of model parameters to make simulation results and measured values agree as closely as possible. An optimization model incorporating the concepts of an expert system was developed to improve calibration results and efficiency. Over a five-year simulation period, the simulated flows match the observed values well. Simulated total amount of sediment loads at various locations during storms match with the observed values within a factor of 1.5. Simulated annual releases of 137 Cs off-site locations match the data within a factor of 2 for the five-year period. The comprehensive modeling approach can provide a valuable tool for decision makers to quantitatively analyze sediment erosion, deposition, and transport; exposure risk related to radionuclides in contaminated sediment; and various management strategies
Numerical simulation of pollutant transport in soils surrounding subway infrastructure.
Zhou, Cuihong; Liu, Chengqing; Liang, Jiahao; Wang, Shihan
2018-03-01
With continued urbanization, public transport infrastructure, e.g., subways, is expected to be built in historically industrial areas. To minimize the transfer of volatile organic compounds and metalloids like arsenic from industrial areas into subway environments and reduce their impact on public health, the transport of pollutants in soil was simulated in this study. During numerical simulations of a contaminated site, the pollutant (arsenic) was transported from layers of higher to lower concentration, and concentration changes were particularly evident in the early simulation stages. The pollutant was transported in soil along the direction of groundwater flow and spread from the center to the periphery of the contaminated zone without inputs from pollution sources. After approximately 400 days, the concentration of all layers became uniform, with slow decreases occurring over time. The pollutant supply rate had a major influence on the pollutant diffusion distance. When other conditions were kept constant, higher supply rates resulted in longer diffusion distances. The simulation results show that a diaphragm wall of a certain depth can effectively control the diffusion of pollutants in soil. These results can be used to improve environmental assessments and remediation efforts and inform engineering decisions during the construction of urban infrastructure at sites affected by historical pollution.
Simulation of fumigant transport and volatilization from tarped broadcast applications
We evaluated the ability of the HYDRUS 2D/3D model to simulate chloropicrin and 1,3-dichloropropene fate, transport and volatilization. Three fields with similar soil conditions were broadcast fumigated under a totally impermeable film (TIF). One field was used to calibrate HYDRUS by adjusting fumig...
Atomistic simulation of transport phenomena in nanoelectronic devices.
Luisier, Mathieu
2014-07-07
Computational chemistry deals with the first-principles calculation of electronic and crystal structures, phase diagrams, charge distributions, vibrational frequencies, or ion diffusivity in complex molecules and solids. Typically, none of these numerical experiments allows for the calculation of electrical currents under the influence of externally applied voltages. To address this issue, there is an imperative need for an advanced simulation approach capable of treating all kind of transport phenomena (electron, energy, momentum) at a quantum mechanical level. The goal of this tutorial review is to give an overview of the "quantum transport" (QT) research activity, introduce specific techniques such as the Non-equilibrium Green's Function (NEGF) formalism, describe their basic features, and underline their strengths and weaknesses. Three examples from the nanoelectronics field have been selected to illustrate the insight provided by quantum transport simulations. Details are also given about the numerical algorithms to solve the NEGF equations and about strategies to parallelize the workload on supercomputers.
Energy Technology Data Exchange (ETDEWEB)
Juncosa, R. [Universidad Politecnica de Madrid (Spain)
2001-07-01
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)
Large-scale multi-agent transportation simulations
Cetin, Nurhan; Nagel, Kai; Raney, Bryan; Voellmy, Andreas
2002-08-01
It is now possible to microsimulate the traffic of whole metropolitan areas with 10 million travelers or more, "micro" meaning that each traveler is resolved individually as a particle. In contrast to physics or chemistry, these particles have internal intelligence; for example, they know where they are going. This means that a transportation simulation project will have, besides the traffic microsimulation, modules which model this intelligent behavior. The most important modules are for route generation and for demand generation. Demand is generated by each individual in the simulation making a plan of activities such as sleeping, eating, working, shopping, etc. If activities are planned at different locations, they obviously generate demand for transportation. This however is not enough since those plans are influenced by congestion which initially is not known. This is solved via a relaxation method, which means iterating back and forth between the activities/routes generation and the traffic simulation.
COMPARISON OF RF CAVITY TRANSPORT MODELS FOR BBU SIMULATIONS
Energy Technology Data Exchange (ETDEWEB)
Ilkyoung Shin,Byung Yunn,Todd Satogata,Shahid Ahmed
2011-03-01
The transverse focusing effect in RF cavities plays a considerable role in beam dynamics for low-energy beamline sections and can contribute to beam breakup (BBU) instability. The purpose of this analysis is to examine RF cavity models in simulation codes which will be used for BBU experiments at Jefferson Lab and improve BBU simulation results. We review two RF cavity models in the simulation codes elegant and TDBBU (a BBU simulation code developed at Jefferson Lab). elegant can include the Rosenzweig-Serafini (R-S) model for the RF focusing effect. Whereas TDBBU uses a model from the code TRANSPORT which considers the adiabatic damping effect, but not the RF focusing effect. Quantitative comparisons are discussed for the CEBAF beamline. We also compare the R-S model with the results from numerical simulations for a CEBAF-type 5-cell superconducting cavity to validate the use of the R-S model as an improved low-energy RF cavity transport model in TDBBU. We have implemented the R-S model in TDBBU. It will improve BBU simulation results to be more matched with analytic calculations and experimental results.
Comparison Of RF Cavity Transport Models For BBU Simulations
International Nuclear Information System (INIS)
Shin, Ilkyoung; Yunn, Byung; Satogata, Todd; Ahmed, Shahid
2011-01-01
The transverse focusing effect in RF cavities plays a considerable role in beam dynamics for low-energy beamline sections and can contribute to beam breakup (BBU) instability. The purpose of this analysis is to examine RF cavity models in simulation codes which will be used for BBU experiments at Jefferson Lab and improve BBU simulation results. We review two RF cavity models in the simulation codes elegant and TDBBU (a BBU simulation code developed at Jefferson Lab). elegant can include the Rosenzweig-Serafini (R-S) model for the RF focusing effect. Whereas TDBBU uses a model from the code TRANSPORT which considers the adiabatic damping effect, but not the RF focusing effect. Quantitative comparisons are discussed for the CEBAF beamline. We also compare the R-S model with the results from numerical simulations for a CEBAF-type 5-cell superconducting cavity to validate the use of the R-S model as an improved low-energy RF cavity transport model in TDBBU. We have implemented the R-S model in TDBBU. It will improve BBU simulation results to be more matched with analytic calculations and experimental results.
Framework Application for Core Edge Transport Simulation (FACETS)
Energy Technology Data Exchange (ETDEWEB)
Krasheninnikov, Sergei; Pigarov, Alexander
2011-10-15
The FACETS (Framework Application for Core-Edge Transport Simulations) project of Scientific Discovery through Advanced Computing (SciDAC) Program was aimed at providing a high-fidelity whole-tokamak modeling for the U.S. magnetic fusion energy program and ITER through coupling separate components for each of the core region, edge region, and wall, with realistic plasma particles and power sources and turbulent transport simulation. The project also aimed at developing advanced numerical algorithms, efficient implicit coupling methods, and software tools utilizing the leadership class computing facilities under Advanced Scientific Computing Research (ASCR). The FACETS project was conducted by a multi-discipline, multi-institutional teams, the Lead PI was J.R. Cary (Tech-X Corp.). In the FACETS project, the Applied Plasma Theory Group at the MAE Department of UCSD developed the Wall and Plasma-Surface Interaction (WALLPSI) module, performed its validation against experimental data, and integrated it into the developed framework. WALLPSI is a one-dimensional, coarse grained, reaction/advection/diffusion code applied to each material boundary cell in the common modeling domain for a tokamak. It incorporates an advanced model for plasma particle transport and retention in the solid matter of plasma facing components, simulation of plasma heat power load handling, calculation of erosion/deposition, and simulation of synergistic effects in strong plasma-wall coupling.
Fluid and gyrokinetic simulations of impurity transport at JET
DEFF Research Database (Denmark)
Nordman, H; Skyman, A; Strand, P
2011-01-01
Impurity transport coefficients due to ion-temperature-gradient (ITG) mode and trapped-electron mode turbulence are calculated using profile data from dedicated impurity injection experiments at JET. Results obtained with a multi-fluid model are compared with quasi-linear and nonlinear gyrokinetic...... simulation results obtained with the code GENE. The sign of the impurity convective velocity (pinch) and its various contributions are discussed. The dependence of the impurity transport coefficients and impurity peaking factor −∇nZ/nZ on plasma parameters such as impurity charge number Z, ion logarithmic...
A Path Space Extension for Robust Light Transport Simulation
DEFF Research Database (Denmark)
Hachisuka, Toshiya; Pantaleoni, Jacopo; Jensen, Henrik Wann
2012-01-01
We present a new sampling space for light transport paths that makes it possible to describe Monte Carlo path integration and photon density estimation in the same framework. A key contribution of our paper is the introduction of vertex perturbations, which extends the space of paths with loosely...... coupled connections. The new framework enables the computation of path probabilities in the same space under the same measure, which allows us to use multiple importance sampling to combine Monte Carlo path integration and photon density estimation. The resulting algorithm, unified path sampling, can...... robustly render complex combinations and glossy surfaces and caustics that are problematic for existing light transport simulation methods....
Kaufmann, Vander; Pinheiro, Adilson; Castro, Nilza Maria dos Reis
2014-05-01
Intense rainfall adversely affects agricultural areas, causing transport of pollutants. Physically-based hydrological models to simulate flows of water and chemical substances can be used to help decision-makers adopt measures which reduce such problems. The purpose of this paper is to evaluate the performance of SWAP and ANIMO models for simulating transport of water, nitrate and phosphorus nutrients, during intense rainfall events generated by a simulator, and during natural rainfall, on a volumetric drainage lysimeter. The models were calibrated and verified using daily time series and simulated rainfall measured at 10-minute intervals. For daily time-intervals, the Nash-Sutcliffe coefficient was 0.865 for the calibration period and 0.805 for verification. Under simulated rainfall, these coefficients were greater than 0.56. The pattern of both nitrate and phosphate concentrations in daily drainage flow under simulated rainfall was acceptably reproduced by the ANIMO model. In the simulated rainfall, loads of nitrate transported in surface runoff varied between 0.08 and 8.46 kg ha(-1), and in drainage form the lysimeter, between 2.44 and 112.57 kg ha(-1). In the case of phosphate, the loads transported in surface runoff varied between 0.002 and 0.504 kg ha(-1), and in drainage, between 0.005 and 1.107 kg ha(-1). The use of the two models SWAP and ANIMO shows the magnitudes of nitrogen and phosphorus fluxes transported by natural and simulated intense rainfall in an agricultural area with different soil management procedures, as required by decision makers. Copyright © 2014 Elsevier B.V. All rights reserved.
Simulation Optimization for Transportation System: A Real Case Application
Directory of Open Access Journals (Sweden)
Muhammet Enes Akpınar
2017-02-01
Full Text Available Simulation applications help decision makers to give right decisions to eliminate some problems such as: create a new firm, need some changes inside a factory; improve the process of a hospital etc. In this engineering simulation study, there are two points which are used by students to arrive at the University. Initial point is the train station and the final point is the arrival point. Students’ transportation is provided with buses. The main problem is to decide the number of buses by taking number of student into consideration. To be able to solve this real-life application PROMODEL pack software is used.
ADVANCES IN COMPREHENSIVE GYROKINETIC SIMULATIONS OF TRANSPORT IN TOKAMAKS
International Nuclear Information System (INIS)
WALTZ, R. E; CANDY, J; HINTON, F. L; ESTRADA-MILA, C; KINSEY, J.E
2004-01-01
A continuum global gyrokinetic code GYRO has been developed to comprehensively simulate core turbulent transport in actual experimental profiles and enable direct quantitative comparisons to the experimental transport flows. GYRO not only treats the now standard ion temperature gradient (ITG) mode turbulence, but also treats trapped and passing electrons with collisions and finite β, equilibrium ExB shear stabilization, and all in real tokamak geometry. Most importantly the code operates at finite relative gyroradius (ρ * ) so as to treat the profile shear stabilization and nonlocal effects which can break gyroBohm scaling. The code operates in either a cyclic flux-tube limit (which allows only gyroBohm scaling) or globally with physical profile variation. Bohm scaling of DIII-D L-mode has been simulated with power flows matching experiment within error bars on the ion temperature gradient. Mechanisms for broken gyroBohm scaling, neoclassical ion flows embedded in turbulence, turbulent dynamos and profile corrugations, are illustrated
Numerical simulation of fluid particle transport through porous media
Najam, S
1999-01-01
The work presented in this report aims at the numerical simulation of fluid particle transport through porous medium. For this purpose various mathematical models and numerical schemes are studied. A mathematical model is derived based on Darcy's Law and continuity equation, it is discretized using finite difference schemes and Guass Seidal iterative procedure is used as a solver. For transient problems Crank Nicolson's method is used. Finally a software in Visual Basic 3.0 is developed that can simulate fluid transport through porous medium by promoting the user to specify the material and geometrical properties of the medium. The unknown pressure heads can be determined at various nodal points and the results are visualized by the colored grid display or by the surface plots.
Koopmans, C.C.; Jacobs, C.G.W.
2016-01-01
This paper introduces a GIS-based model that simulates the geographic expansion of transport networks by several decision-makers with varying objectives. The model progressively adds extensions to a growing network by choosing the most attractive investments from a limited choice set. Attractiveness
Gyrokinetics Simulation of Energetic Particle Turbulence and Transport
Energy Technology Data Exchange (ETDEWEB)
Diamond, Patrick H.
2011-09-21
Progress in research during this year elucidated the physics of precession resonance and its interaction with radial scattering to form phase space density granulations. Momentum theorems for drift wave-zonal flow systems involving precession resonance were derived. These are directly generalizable to energetic particle modes. A novel nonlinear, subcritical growth mechanism was identified, which has now been verified by simulation. These results strengthen the foundation of our understanding of transport in burning plasmas
Gyrokinetics Simulation of Energetic Particle Turbulence and Transport
International Nuclear Information System (INIS)
Diamond, Patrick H.
2011-01-01
Progress in research during this year elucidated the physics of precession resonance and its interaction with radial scattering to form phase space density granulations. Momentum theorems for drift wave-zonal flow systems involving precession resonance were derived. These are directly generalizable to energetic particle modes. A novel nonlinear, subcritical growth mechanism was identified, which has now been verified by simulation. These results strengthen the foundation of our understanding of transport in burning plasmas
Modelling and simulation of soot generation and transport
Hu, Xiaoqin
2016-01-01
Soot released from fires not only causes danger to lives and property damage, but also effects fire spread by altering the radiation characteristics of fire effluents. In many situations, it is the soot concentration that controls the fire development. Therefore, soot modelling is of great importance in fire safety science. This necessitates the development of a global and general soot model within fire field models that can simulate the amount of soot generated and transported in large-scale...
Discrete event simulation of Maglev transport considering traffic waves
Cha, Moo Hyun; Mun, Duhwan
2014-01-01
A magnetically levitated vehicle (Maglev) system is under commercialization as a new transportation system in Korea. The Maglev is operated by an unmanned automatic control system. Therefore, the plan of train operation should be carefully established and validated in advance. In general, when making a train operation plan, statistically predicted traffic data is used. However, a traffic wave often occurs in real train service, and demand-driven simulation technology is required to review a t...
Object oriented programming in simulation of ions transport
International Nuclear Information System (INIS)
Zhang Wenyong; Wang Tongquan; Xiao Yabin; Dai Hongyi; Chen Yuzhong
2001-01-01
Using Object Oriented Programming (OOP) method can make our program more reliable and easier to read, debug, maintain and upgrade. This paper compared FORTRAN90-the language widely used in science computing with C ++ --An Object Oriented Language, and the conclusion was made that although FORTRAN90 have many deficiencies, it can be used in Object Oriented programming. Then OOP method was used in programming of Monte Carlo simulation of ions transport and the general process of OOP was given
Plasma transport in a simulated magnetic-divertor configuration
Energy Technology Data Exchange (ETDEWEB)
Strawitch, C. M.
1981-03-01
The transport properties of plasma on magnetic field lines that intersect a conducting plate are studied experimentally in the Wisconsin internal ring D.C. machine. The magnetic geometry is intended to simulate certain aspects of plasma phenomena that may take place in a tokamak divertor. It is found by a variety of measurements that the cross field transport is non-ambipolar; this may have important implications in heat loading considerations in tokamak divertors. The undesirable effects of nonambipolar flow make it preferable to be able to eliminate it. However, we find that though the non-ambipolarity may be reduced, it is difficult to eliminate entirely. The plasma flow velocity parallel to the magnetic field is found to be near the ion acoustic velocity in all cases. The experimental density and electron temperature profiles are compared to the solutions to a one dimensional transport model that is commonly used in divertor theory.
Modeling and simulation of transport phenomena in ionic gels
Leichsenring, Peter; Wallmersperger, Thomas
2015-04-01
Ionic hydrogels belong to the class of polyelectrolyte gels or ionic gels. Their ability to swell or shrink under different environmental conditions such as change of pH, ion concentration or temperature make them promising materials, e.g. for microsensoric or microactuatoric devices. The hydrogel swelling exhibits nonlinear effects due to the occurrence of different interacting transport phenomena. Numerical simulations are an essential part in the ongoing development of microsensors and microactuators. In order to determine transport effects due to diffusion, migration and convection a multiphase mesoscale model based on the Theory of Porous Media is applied. The governing field equations are solved in the transient regime by applying the Finite Element Method. By means of the derived numerical framework a detailed investigation of the different transport phenomena is carried out. Numerical experiments are performed to characterize the dominating transfer phenomena for ionic gels under chemical stimulation.
Modeling and simulation of emergent behavior in transportation infrastructure restoration
Ojha, Akhilesh; Corns, Steven; Shoberg, Thomas G.; Qin, Ruwen; Long, Suzanna K.
2018-01-01
The objective of this chapter is to create a methodology to model the emergent behavior during a disruption in the transportation system and that calculates economic losses due to such a disruption, and to understand how an extreme event affects the road transportation network. The chapter discusses a system dynamics approach which is used to model the transportation road infrastructure system to evaluate the different factors that render road segments inoperable and calculate economic consequences of such inoperability. System dynamics models have been integrated with business process simulation model to evaluate, design, and optimize the business process. The chapter also explains how different factors affect the road capacity. After identifying the various factors affecting the available road capacity, a causal loop diagram (CLD) is created to visually represent the causes leading to a change in the available road capacity and the effects on travel costs when the available road capacity changes.
COMPUTER GRAPHICS IN SIMULATION OF CARDIOVASCULAR TRANSPORT PHENOMENA*
Sidell, P. M.; Anderson, D. U.; Knopp, T. J.; Bassingthwaighte, J. B.
2010-01-01
Simulation is a necessary tool if we are to understand better the complexities involved in cardiovascular transport. While some of the phenomena modeled can be described analytically, perusal of the equations alone often doesn’t result in full appreciation of the model system. It therefore becomes pertinent to utilize computer graphics in order to enhance simulation of physiologic transport processes. Graphic representation not only facilitates interaction between the investigator and the simulation, it provides a juxtaposition of the model to the real system, as well as a simplification of relationships between various features of the model. Increased mathematical sophistication required in the investigation of cardiovascular transport phenomena often makes traditional graphic representation cumbersome. Therefore several different types of graphics have been utilized, including 2-, 3-, and 4-dimensional displays. The methods and algorithms for these displays have been generalized to make them easy to use over a broad spectrum of applications. In some cases we have generated motion pictures of sequential model solutions which have increased and accelerated model comprehension, as well as been valuable for teaching purposes. PMID:21743760
Database Driven 6-DOF Trajectory Simulation for Debris Transport Analysis
West, Jeff
2008-01-01
Debris mitigation and risk assessment have been carried out by NASA and its contractors supporting Space Shuttle Return-To-Flight (RTF). As a part of this assessment, analysis of transport potential for debris that may be liberated from the vehicle or from pad facilities prior to tower clear (Lift-Off Debris) is being performed by MSFC. This class of debris includes plume driven and wind driven sources for which lift as well as drag are critical for the determination of the debris trajectory. As a result, NASA MSFC has a need for a debris transport or trajectory simulation that supports the computation of lift effect in addition to drag without the computational expense of fully coupled CFD with 6-DOF. A database driven 6-DOF simulation that uses aerodynamic force and moment coefficients for the debris shape that are interpolated from a database has been developed to meet this need. The design, implementation, and verification of the database driven six degree of freedom (6-DOF) simulation addition to the Lift-Off Debris Transport Analysis (LODTA) software are discussed in this paper.
Modeling unsteady-state VOC transport in simulated waste drums
International Nuclear Information System (INIS)
Liekhus, K.J.; Gresham, G.L.; Peterson, E.S.; Rae, C.; Hotz, N.J.; Connolly, M.J.
1994-01-01
This report is a revision of an EG ampersand G Idaho informal report originally titled Modeling VOC Transport in Simulated Waste Drums. A volatile organic compound (VOC) transport model has been developed to describe unsteady-state VOC permeation and diffusion within a waste drum. Model equations account for three primary mechanisms for VOC transport from a void volume within the drum. These mechanisms are VOC permeation across a polymer boundary, VOC diffusion across an opening in a volume boundary, and VOC solubilization in a polymer boundary. A series of lab-scale experiments was performed in which the VOC concentration was measured in simulated waste drums under different conditions. A lab-scale simulated waste drum consisted of a sized-down 55-gal metal drum containing a modified rigid polyethylene drum liner. Four polyethylene bags were sealed inside a large polyethylene bag, supported by a wire cage, and placed inside the drum liner. The small bags were filled with VOC-air gas mixture and the VOC concentration was measured throughout the drum over a period of time. Test variables included the type of VOC-air gas mixtures introduced into the small bags, the small bag closure type, and the presence or absence of a variable external heat source. Model results were calculated for those trials where the permeability had been measured
Effect of Internal and Edge Transport Barriers in ITER Simulations
International Nuclear Information System (INIS)
Pianroj, Y.; Onjun, T.; Suwanna, S.; Picha, R.; Poolyarat, N.
2009-07-01
Full text: Predictive simulations of ITER with the presence of both an edge transport barrier (ETB) and an internal transport barrier (ITB) are carried out using the BALDUR integrated predictive modeling code. In these simulations, the boundary is taken at the top of the pedestal, where the pedestal values are described using the theory-based pedestal models. These pedestal temperature models are based on three different pedestal width scalings: magnetic and flow shear stabilization (δ α ρ ζ 2 ), flow shear stabilization (δ α Root ρ Rq), and normalized poloidal pressure (δ α R Root βθ, ped). The pedestal width scalings are combined with a pedestal pressure gradient scaling based on ballooning mode limit to predict the pedestal temperature. A version of the semi-empirical Mixed Bohm/gyro Bohm (Mixed B/gB) core transport model that includes ITB effects is used to compute the evolution of plasma profiles and plasma performance, which defined by Fusion Q factor. The results from the cases excluding and including ITB are compared. The preliminary results show the Q value resulted from ITB-excluded simulation is less than the one with ITB included
Proton transport in carbonic anhydrase: Insights from molecular simulation.
Maupin, C Mark; Voth, Gregory A
2010-02-01
This article reviews the insights gained from molecular simulations of human carbonic anhydrase II (HCA II) utilizing non-reactive and reactive force fields. The simulations with a reactive force field explore protein transfer and transport via Grotthuss shuttling, while the non-reactive simulations probe the larger conformational dynamics that underpin the various contributions to the rate-limiting proton transfer event. Specific attention is given to the orientational stability of the His64 group and the characteristics of the active site water cluster, in an effort to determine both of their impact on the maximal catalytic rate. The explicit proton transfer and transport events are described by the multistate empirical valence bond (MS-EVB) method, as are alternative pathways for the excess proton charge defect to enter/leave the active site. The simulation results are interpreted in light of experimental results on the wild-type enzyme and various site-specific mutations of HCA II in order to better elucidate the key factors that contribute to its exceptional efficiency. Copyright 2009 Elsevier B.V. All rights reserved.
Discrete event simulation of Maglev transport considering traffic waves
Directory of Open Access Journals (Sweden)
Moo Hyun Cha
2014-10-01
Full Text Available A magnetically levitated vehicle (Maglev system is under commercialization as a new transportation system in Korea. The Maglev is operated by an unmanned automatic control system. Therefore, the plan of train operation should be carefully established and validated in advance. In general, when making a train operation plan, statistically predicted traffic data is used. However, a traffic wave often occurs in real train service, and demand-driven simulation technology is required to review a train operation plan and service quality considering traffic waves. We propose a method and model to simulate Maglev operation considering continuous demand changes. For this purpose, we employed a discrete event model that is suitable for modeling the behavior of railway passenger transportation. We modeled the system hierarchically using discrete event system specification (DEVS formalism. In addition, through implementation and an experiment using the DEVSim++ simulation environment, we tested the feasibility of the proposed model. Our experimental results also verified that our demand-driven simulation technology can be used for a priori review of train operation plans and strategies.
Simulations and Transport Models for Imbalanced Magnetohydrodynamic Turbulence
Ng, Chung-Sang; Dennis, T.
2016-10-01
We present results from a series of three-dimensional simulations of magnetohydrodynamic (MHD) turbulence based on reduced MHD equations. Alfven waves are launched from both ends of a long tube along the background uniform magnetic field so that turbulence develops due to collision between counter propagating Alfven waves in the interior region. Waves are launched randomly with specified correlation time Tc such that the length of the tube, L, is greater than (but of the same order of) VA *Tc such that turbulence can fill most of the tube. While waves at both ends are launched with equal power, turbulence generated is imbalanced in general, with normalized cross-helicity gets close to -1 at one end and 1 at the other end. This simulation setup allows easier comparison of turbulence properties with one-dimensional turbulence transport models, which have been applied rather successfully in modeling solar wind turbulence. However, direct comparison of such models with full simulations of solar wind turbulence is difficult due to much higher level of complexity involved. We will present our latest simulations at different resolutions with decreasing dissipation (resistivity and viscosity) levels and compare with model outputs from turbulence transport models. This work is supported by a NASA Grant NNX15AU61G.
Improving Bariatric Patient Transport and Care with Simulation
Directory of Open Access Journals (Sweden)
Brad D. Gable
2014-03-01
Full Text Available Introduction: Obesity is prevalent in the United States. Obese patients have physiologic differences from non-obese individuals. Not only does transport and maintenance of these patients require use of specialized equipment, but it also requires a distinct skill set and knowledge base. To date, there is no literature investigating simulation as a model for educating pre-hospital providers in the care of bariatric patients. The purpose of this study was to determine if a 3-hour educational course with simulation could improve paramedics’ knowledge and confidence of bariatric procedures and transport. This study also examined if prior experience with bariatric transport affected training outcomes. Methods: Our study took place in August 2012 during paramedic training sessions. Paramedics completed a pre- and post-test that assessed confidence and knowledge and provided information on previous experience. They had a 30-minute didactic and participated in 2 20-minute hands-on skills portions that reviewed procedural issues in bariatric patients, including airway procedures, peripheral venous and intraosseous access, and cardiopulmonary resuscitation. Study participants took part in one of two simulated patient encounters. Paramedics were challenged with treating emergent traumatic and/or medical conditions, as well as extricating and transporting bariatric patients. Each group underwent a debriefing of the scenario immediately following their case. We measured confidence using a 5-point Likert-type response scale ranging from 1 (strongly disagree to 5 (strongly agree on a 7-item questionnaire. We assessed knowledge with 12 multiple choice questions. Paired-sample t-tests were used to compare pre- and post-simulation confidence and knowledge with a significance level of p≤0.05. We used analysis of covariance to examine the effect of previous experiences on pre-and post-educational activity confidence and knowledge with a significance level of p
Norton, J L; Jackson, K; Chen, J W; Boston, R; Nolen-Walston, R D
2013-01-01
Pneumonia is observed in horses after long-distance transportation in association with confinement of head position leading to reduction in tracheal mucociliary clearance rate (TMCR). Clenbuterol, a beta-2 agonist shown to increase TMCR in the horse, will ameliorate the effects of a fixed elevated head position on large airway contamination and inflammation in a model of long-distance transportation model. Six adult horses. A cross-over designed prospective study. Horses were maintained with a fixed elevated head position for 48 hours to simulate long-distance transport, and treated with clenbuterol (0.8 μg/kg PO q12h) or a placebo starting 12 hours before simulated transportation. TMCR was measured using a charcoal clearance technique. Data were collected at baseline and 48 hours, and included TMCR, tracheal wash cytology and quantitative culture, rectal temperature, CBC, fibrinogen, and serum TNFα, IL-10, and IL-2 levels. There was a 18-21 day washout between study arms, and data were analyzed using regression analysis and Wilcoxon rank-sum tests. Tracheal mucociliary clearance rate was significantly decreased after transportation in both treatment (P = .002) and placebo (P = .03) groups. There was a significant effect of treatment on TMCR, with the treatment group showing half the reduction in TMCR compared with the placebo group (P = .002). Other significant differences between before- and after-transportation samples occurred for serum fibrinogen, peripheral eosinophil count, quantitative culture, tracheal bacteria, and degenerate neutrophils, though no treatment effect was found. Treatment with clenbuterol modestly attenuates the deleterious effects of this long-distance transportation model on tracheal mucociliary clearance. Copyright © 2013 by the American College of Veterinary Internal Medicine.
ADVANCES IN COMPREHENSIVE GYROKINETIC SIMULATIONS OF TRANSPORT IN TOKAMAKS
International Nuclear Information System (INIS)
WALTZ, RE; CANDY, J; HINTON, FL; ESTRADA-MILA, C; KINSEY, JE.
2004-01-01
A continuum global gyrokinetic code GYRO has been developed to comprehensively simulate core turbulent transport in actual experimental profiles and enable direct quantitative comparisons to the experimental transport flows. GYRO not only treats the now standard ion temperature gradient (ITG) mode turbulence, but also treats trapped and passing electrons with collisions and finite β, equilibrium ExB shear stabilization, and all in real tokamak geometry. Most importantly the code operates at finite relative gyroradius (ρ * ) so as to treat the profile shear stabilization and nonlocal effects which can break gyroBohm scaling. The code operates in either a cyclic flux-tube limit (which allows only gyroBohm scaling) or a globally with physical profile variation. Rohm scaling of DIII-D L-mode has been simulated with power flows matching experiment within error bars on the ion temperature gradient. Mechanisms for broken gyroBohm scaling, neoclassical ion flows embedded in turbulence, turbulent dynamos and profile corrugations, plasma pinches and impurity flow, and simulations at fixed flow rather than fixed gradient are illustrated and discussed
Asymmetric switching in a homodimeric ABC transporter: a simulation study.
Directory of Open Access Journals (Sweden)
Jussi Aittoniemi
2010-04-01
Full Text Available ABC transporters are a large family of membrane proteins involved in a variety of cellular processes, including multidrug and tumor resistance and ion channel regulation. Advances in the structural and functional understanding of ABC transporters have revealed that hydrolysis at the two canonical nucleotide-binding sites (NBSs is co-operative and non-simultaneous. A conserved core architecture of bacterial and eukaryotic ABC exporters has been established, as exemplified by the crystal structure of the homodimeric multidrug exporter Sav1866. Currently, it is unclear how sequential ATP hydrolysis arises in a symmetric homodimeric transporter, since it implies at least transient asymmetry at the NBSs. We show by molecular dynamics simulation that the initially symmetric structure of Sav1866 readily undergoes asymmetric transitions at its NBSs in a pre-hydrolytic nucleotide configuration. MgATP-binding residues and a network of charged residues at the dimer interface are shown to form a sequence of putative molecular switches that allow ATP hydrolysis only at one NBS. We extend our findings to eukaryotic ABC exporters which often consist of two non-identical half-transporters, frequently with degeneracy substitutions at one of their two NBSs. Interestingly, many residues involved in asymmetric conformational switching in Sav1866 are substituted in degenerate eukaryotic NBS. This finding strengthens recent suggestions that the interplay of a consensus and a degenerate NBS in eukaroytic ABC proteins pre-determines the sequence of hydrolysis at the two NBSs.
Ab initio simulation of transport phenomena in rarefied gases.
Sharipov, Felix; Strapasson, José L
2012-09-01
Ab initio potentials are implemented into the direct simulation Monte Carlo (DSMC) method. Such an implementation allows us to model transport phenomena in rarefied gases without any fitting parameter of intermolecular collisions usually extracted from experimental data. Applying the method proposed by Sharipov and Strapasson [Phys. Fluids 24, 011703 (2012)], the use of ab initio potentials in the DSMC requires the same computational efforts as the widely used potentials such as hard spheres, variable hard sphere, variable soft spheres, etc. At the same time, the ab initio potentials provide more reliable results than any other one. As an example, the transport coefficients of a binary mixture He-Ar, viz., viscosity, thermal conductivity, and thermal diffusion factor, have been calculated for several values of the mole fraction.
Gyrokinetic Simulation of Tokamak Turbulence and Transport in Realistic Geometry.
Furnish, Geoffrey Mark
Computational modelling of fusion plasmas is very resource intensive, so much so that the Numerical Tokamak Project has recently been recognized as a Grand Challenge of high performance computing. In order to apply computational modelling to the analysis of fusion plasma performance and eventually to attain predictive capability, an increasing emphasis on sophisticated algorithms and computational performance is required. In this work, an advanced three dimensional particle simulation code was developed, supporting simulations in realistic machine geometries, including both toroidal topology and shaping in the cross section. Gyrokinetic ions are employed in order to approach realistic tokamak parameter regimes. The code employs an object-oriented design supporting flexible, run-time selection of interchangeable components, including geometry model, particle dynamics, field solution strategy, grid configuration, etc. The code is designed for efficient, scalable execution on massively parallel computers, using an object-oriented wrapper over conventional message passing as the parallelization technology, and supports execution on uniprocessors as a limiting case. Simulations of tokamak turbulence and transport were performed. Toroidicity was seen to cause coupling of poloidal modes, resulting in the formation of a mode that is of global radial extent. The resultant transport was significantly elevated over that in cylindrical geometry, and moreover, exhibits a functional form increasing with radius, bearing significant similarity to experiment. The ion pressure gradient driven mode was studied to determine scaling of transport with the critical parameter a/rho_{i}. Runs were performed with eta_{i} = 4 over the range 70 <=q a/rho _{i} <=q 540, providing a computational picture of this mode extending well into the operating regime of current and future tokamaks. The ion thermal diffusivity chi_{i } was seen to possess Bohm-like scaling features.
Simulation of perovskite solar cells with inorganic hole transporting materials
DEFF Research Database (Denmark)
Wang, Yan; Xia, Zhonggao; Liu, Yiming
2015-01-01
improvement in power conversion efficiency (PCE). Here, we investigated the effect of band offset between inorganic HTM/absorber layers. The solar cell simulation program adopted in this work is named wxAMPS, an updated version of the AMPS tool (Analysis of Microelectronic and Photonic Structure).......Device modeling organolead halide perovskite solar cells with planar architecture based on inorganic hole transporting materials (HTMs) were performed. A thorough understanding of the role of the inorganic HTMs and the effect of band offset between HTM/absorber layers is indispensable for further...
Transport phenomena in RTP: experiment and numerical simulations
Thyagaraja, A.; de Baar, M. R.; Knight, P.; Hogeweij, G. M. D.; Min, E.
2002-11-01
CUTIE (a computer model to simulate saturated 2 fluid electromagnetic global turbulence) is used to simulate the transition from an Ohmic to an RTP (circular cross-section, R=0.72m, a=0.16 m) type-D discharge. This is a discharge with dominant, off-axis ECH in which steady state hollow temperature profiles are observed. The dynamics of the q-profile, the bootstrap current, the turbulence drive terms, the E × B flow and the dynamo terms will be followed. The numerical results will be compared with the experimental observations. In particular, we will show that CUTIE positions the barriers near simple rational q values, naturally generates advective transport to support off-axis maxima in Te and produces off-axis MHD events similar to what has been observed in RTP.
Hong, Jongsup
2012-07-01
Ion transport membrane (ITM) based reactors have been suggested as a novel technology for several applications including fuel reforming and oxy-fuel combustion, which integrates air separation and fuel conversion while reducing complexity and the associated energy penalty. To utilize this technology more effectively, it is necessary to develop a better understanding of the fundamental processes of oxygen transport and fuel conversion in the immediate vicinity of the membrane. In this paper, a numerical model that spatially resolves the gas flow, transport and reactions is presented. The model incorporates detailed gas phase chemistry and transport. The model is used to express the oxygen permeation flux in terms of the oxygen concentrations at the membrane surface given data on the bulk concentration, which is necessary for cases when mass transfer limitations on the permeate side are important and for reactive flow modeling. The simulation results show the dependence of oxygen transport and fuel conversion on the geometry and flow parameters including the membrane temperature, feed and sweep gas flow, oxygen concentration in the feed and fuel concentration in the sweep gas. © 2012 Elsevier B.V.
Advances in comprehensive gyrokinetic simulations of transport in tokamaks
International Nuclear Information System (INIS)
Waltz, R.E.; Candy, J.; Hinton, F.L.; Estrada-Mila, C.; Kinsey, J.E.
2005-01-01
A continuum global gyrokinetic code GYRO has been developed to comprehensively simulate core turbulent transport in actual experimental profiles and enable direct quantitative comparisons to the experimental transport flows. GYRO not only treats the now standard ion temperature gradient (ITG) mode turbulence, but also treats trapped and passing electrons with collisions and finite β, equilibrium ExB shear stabilization, and all in real tokamak geometry. Most importantly the code operates at finite relative gyroradius (ρ*) so as to treat the profile shear stabilization and nonlocal effects which can break gyroBohm scaling. The code operates in either a cyclic flux-tube limit (which allows only gyroBohm scaling) or globally with physical profile variation. Bohm scaling of DIII-D L-mode has been simulated with power flows matching experiment within error bars on the ion temperature gradient. Mechanisms for broken gyroBohm scaling, neoclassical ion flows embedded in turbulence, turbulent dynamos and profile corrugations, are illustrated. (author)
IPROP simulations of the GAMBLE II proton transport experiment
International Nuclear Information System (INIS)
Welch, D.R.
1993-01-01
The author has simulated the proton transport of the 6-kA, 1-MV GAMBLE II experiment using a modified version of the IPROP particle-in-cell code. IPROP now uses a hybrid model in which plasma electrons are divided into high-energy macro particle and thermal-fluid components. This model includes open-quotes knock-onclose quotes bound-electron collision and runaway sources for high-energy electrons. Using IPROP, the authors has calculated net currents in reasonable agreement with the experiment ranging from 5-11% of the total current in pressures from 0.25-4 torr helium. In the simulations, the pinch current sample by the 1.5-cm beam was 2-3 times larger than the net current at 4 cm radius. The attenuation of net current at larger radii was the result of a highly-conductive energetic component of plasma electrons surrounding the beam. Having benchmarked IPROP against experiment, the author has examined higher-current ion beams with respect to possible transport for inertial confinement fusion
Analysis of Intelligent Transportation Systems Using Model-Driven Simulations
Directory of Open Access Journals (Sweden)
Alberto Fernández-Isabel
2015-06-01
Full Text Available Intelligent Transportation Systems (ITSs integrate information, sensor, control, and communication technologies to provide transport related services. Their users range from everyday commuters to policy makers and urban planners. Given the complexity of these systems and their environment, their study in real settings is frequently unfeasible. Simulations help to address this problem, but present their own issues: there can be unintended mistakes in the transition from models to code; their platforms frequently bias modeling; and it is difficult to compare works that use different models and tools. In order to overcome these problems, this paper proposes a framework for a model-driven development of these simulations. It is based on a specific modeling language that supports the integrated specification of the multiple facets of an ITS: people, their vehicles, and the external environment; and a network of sensors and actuators conveniently arranged and distributed that operates over them. The framework works with a model editor to generate specifications compliant with that language, and a code generator to produce code from them using platform specifications. There are also guidelines to help researchers in the application of this infrastructure. A case study on advanced management of traffic lights with cameras illustrates its use.
Parallelization of a Monte Carlo particle transport simulation code
Hadjidoukas, P.; Bousis, C.; Emfietzoglou, D.
2010-05-01
We have developed a high performance version of the Monte Carlo particle transport simulation code MC4. The original application code, developed in Visual Basic for Applications (VBA) for Microsoft Excel, was first rewritten in the C programming language for improving code portability. Several pseudo-random number generators have been also integrated and studied. The new MC4 version was then parallelized for shared and distributed-memory multiprocessor systems using the Message Passing Interface. Two parallel pseudo-random number generator libraries (SPRNG and DCMT) have been seamlessly integrated. The performance speedup of parallel MC4 has been studied on a variety of parallel computing architectures including an Intel Xeon server with 4 dual-core processors, a Sun cluster consisting of 16 nodes of 2 dual-core AMD Opteron processors and a 200 dual-processor HP cluster. For large problem size, which is limited only by the physical memory of the multiprocessor server, the speedup results are almost linear on all systems. We have validated the parallel implementation against the serial VBA and C implementations using the same random number generator. Our experimental results on the transport and energy loss of electrons in a water medium show that the serial and parallel codes are equivalent in accuracy. The present improvements allow for studying of higher particle energies with the use of more accurate physical models, and improve statistics as more particles tracks can be simulated in low response time.
Issues in direct numerical simulation of plasma turbulence and transport
Thyagaraja, A.; Arter, W.; Haas, F. A.
1991-04-01
The problem of direct numerical simulation of plasma turbulence in magnetic confinement systems such as a tokamak is important in gaining a theoretical understanding of anomalous transport of particles, energy, momentum and impurities in such systems. Two approaches to this question are being developed. The design philosophy and the basic numerical problems encountered and solved in the construction of a two-fluid, 3-D, electro-magnetic, finite difference, time evolution code, CUTIE, are outlined. The importance of qualitative consistency, time-reversal, conservation properties, phase mixing, and boundary conditions are illustrated in the context of both passive and active electrostatic turbulence. A separate study was undertaken to aid in the understanding of drift wave turbulence in tokamak plasmas. In this connection a 3-D, time-dependant, electrostatic drift wave code called DRIFT was written. This has features which take account of toroidicity, non-adiabaticity and magnetic shear. The resulting code is very flexible, and was used to solve the Hasegawa-Mima equation efficiently in 2-D. Results from time-dependant, 3-D calculation run on a Cray-2 are presented. The aim is to obtain a proper physical understanding of plasma turbulence in typical tokamak conditions by calculating the power spectra of the turbulent fluctuations and their transport consequences. It is believed that this can only be achieved by a step-by-step approach to the numerics, making sure that the calculated effects represent genuine physics and are not mere artifacts of the numerical simulation.
Molecular Dynamics Simulations of the Human Glucose Transporter GLUT1.
Directory of Open Access Journals (Sweden)
Min-Sun Park
Full Text Available Glucose transporters (GLUTs provide a pathway for glucose transport across membranes. Human GLUTs are implicated in devastating diseases such as heart disease, hyper- and hypo-glycemia, type 2 diabetes and cancer. The human GLUT1 has been recently crystalized in the inward-facing open conformation. However, there is no other structural information for other conformations. The X-ray structures of E. coli Xylose permease (XylE, a glucose transporter homolog, are available in multiple conformations with and without the substrates D-xylose and D-glucose. XylE has high sequence homology to human GLUT1 and key residues in the sugar-binding pocket are conserved. Here we construct a homology model for human GLUT1 based on the available XylE crystal structure in the partially occluded outward-facing conformation. A long unbiased all atom molecular dynamics simulation starting from the model can capture a new fully opened outward-facing conformation. Our investigation of molecular interactions at the interface between the transmembrane (TM domains and the intracellular helices (ICH domain in the outward- and inward-facing conformation supports that the ICH domain likely stabilizes the outward-facing conformation in GLUT1. Furthermore, inducing a conformational transition, our simulations manifest a global asymmetric rocker switch motion and detailed molecular interactions between the substrate and residues through the water-filled selective pore along a pathway from the extracellular to the intracellular side. The results presented here are consistent with previously published biochemical, mutagenesis and functional studies. Together, this study shed light on the structure and functional relationships of GLUT1 in multiple conformational states.
Transport phenomena in granular materials: Experiments and simulations
Energy Technology Data Exchange (ETDEWEB)
Ialali, P.; Sarkomaa, P. [Department of Energy and Environmental Engineering, Lappeenranta University of Technology, Lappeenranta (Finland); Mo Li [School of Material Science and Engineering, Georgia Institute of Technology, Atlanta, GA (United States)
2007-07-01
Granular materials are found in nature and in the technology. Common examples are sand, sugar, snow, synthetic powders, cement and soil. They are collections of individual solid grains with hybrid bulk properties so that they display both solid-like and fluid-like behaviors under various circumstances. Grains are interacting through collisions or contacts either with each other or with confining walls. The transport of mass, momentum and kinetic energy (not thermal energy) has been studied in deforming granular materials both theoretically and experimentally. In static granular media (no deformation), the distribution of forces and contact stresses has attracted a great deal of scientists' attention. In this article, different aspects of transport phenomena in sheared granular media are introduced based on experimental and numerical simulation results obtained by other scientists and via our research. The transport of mass and momentum are basically needed to understand the mixing phenomenon in granular materials. Deformation of granular material (the relative motion of grains) is extremely heterogeneous unlike the ordinary fluids and solids. Also, the most highlighted difference between granular materials and other states of matter is associated with the ineffectiveness of grains thermal energy in building the mechanical and physical properties of granular materials. Instead, the fluctuation of grains kinetic energy plays the major role in controlling the mechanics of granular materials. Strange behaviors of granular materials such as jamming the flow of discharging sand from a hopper and avalanching snow over the surface of mountains can be properly explained only based on the models addressing the transport and the dissipation of grains kinetic energy. (orig.)
Simulation-based seismic loss estimation of seaport transportation system
International Nuclear Information System (INIS)
Ung Jin Na; Shinozuka, Masanobu
2009-01-01
Seaport transportation system is one of the major lifeline systems in modern society and its reliable operation is crucial for the well-being of the public. However, past experiences showed that earthquake damage to port components can severely disrupt terminal operation, and thus negatively impact on the regional economy. The main purpose of this study is to provide a methodology for estimating the effects of the earthquake on the performance of the operation system of a container terminal in seaports. To evaluate the economic loss of damaged system, an analytical framework is developed by integrating simulation models for terminal operation and fragility curves of port components in the context of seismic risk analysis. For this purpose, computerized simulation model is developed and verified with actual terminal operation records. Based on the analytical procedure to assess the seismic performance of the terminal, system fragility curves are also developed. This simulation-based loss estimation methodology can be used not only for estimating the seismically induced revenue loss but also serve as a decision-making tool to select specific seismic retrofit technique on the basis of benefit-cost analysis
International Nuclear Information System (INIS)
Bruggeman, M.; Mandoki, R.; Van Iseghem, P.
1994-09-01
Monte Carlo simulations are used to investigate the performance and possible optimization of simple passive and active neutron assay systems for the determination of fissile material in waste packages. The active system uses external alpha-neutron or gamma-neutron sources -with mean neutron energies below 1 MeV- which continuously irradiates the waste sample. The discrimination between these source neutrons and the neutrons from induced fission in the detection process is based on the different transport properties of these neutrons. The detection limits obtained with the active system is of the order of 1 g 235 U in 1000 s measuring time
Molecular Dynamics Simulation Study of Transport Properties of Diatomic Gases
International Nuclear Information System (INIS)
Lee, Song Hi; Kim, Ja Hun
2014-01-01
In this paper, we report thermodynamic and transport properties (diffusion coefficient, viscosity, and thermal conductivity) of diatomic gases (H 2 , N 2 , O 2 , and Cl 2 ) at 273.15 K and 1.00 atm by performing molecular dynamics simulations using Lennard-Jones intermolecular potential and modified Green-Kubo formulas. The results of self-diffusion coefficients of diatomic gases obtained from velocity auto-correlation functions by Green-Kubo relation are in good agreement with those obtained from mean square displacements by Einstein relation. While the results for viscosities of diatomic gases obtained from stress auto-correlation functions underestimate the experimental results, those for thermal conductivities obtained from heat flux autocorrelation functions overestimate the experimental data except H 2
Atom-optics simulator of lattice transport phenomena
Meier, Eric J.; An, Fangzhao Alex; Gadway, Bryce
2016-05-01
We experimentally investigate a scheme for studying lattice transport phenomena, based on the controlled momentum-space dynamics of ultracold atomic matter waves. In the effective tight-binding models that can be simulated, we demonstrate that this technique allows for a local and time-dependent control over all system parameters, and additionally allows for single-site resolved detection of atomic populations. We demonstrate full control over site-to-site off-diagonal tunneling elements (amplitude and phase) and diagonal site energies, through the observation of continuous-time quantum walks, Bloch oscillations, and negative tunneling. These capabilities open up new prospects in the experimental study of disordered and topological systems.
Simulated transport of polycyclic aromatic hydrocarbons in artificial streams
Energy Technology Data Exchange (ETDEWEB)
Bartell, S.M.; Landrum, P.F.; Giesy, J.P.; Leversee, G.J.
1981-01-01
A model was constructed to predict the pattern of flow and accumulation of three polycyclic aromatic hydrocarbons (PAH) (anthracene, naphthalene, and benzo(a)pyrene) in artificial streams located on the Savannah River Plant near Aiken, South Carolina. Predictions were based upon the premise that the fundamental chemistry of individual PAH contains useful information for predictive purposes. Model processes included volatilization, photolysis, sorption to sediments and particulates, and net accumulation by biota. Simulations of anthracene transport were compared to results of an experiment conducted in the streams. The model realistically predicted the concentration of dissolved anthracene through time and space. Photolytic degradation appeared to be a major pathway of anthracene flux from the streams.
WASTES: Waste System Transportation and Economic Simulation--Version 2:
International Nuclear Information System (INIS)
Sovers, R.A.; Shay, M.R.; Ouderkirk, S.J.; McNair, G.W.; Eagle, B.G.
1988-02-01
The Waste System Transportation and Economic Simulation (WASTES) Technical Reference Manual was written to describe and document the algorithms used within the WASTES model as implemented in Version 2.23. The manual will serve as a reference for users of the WASTES system. The intended audience for this manual are knowledgeable users of WASTES who have an interest in the underlying principles and algorithms used within the WASTES model. Each algorithm is described in nonprogrammers terminology, and the source and uncertainties of the constants in use by these algorithms are described. The manual also describes the general philosophy and rules used to: 1) determine the allocation and priority of spent fuel generation sources to facility destinations, 2) calculate transportation costs, and 3) estimate the cost of at-reactor ex-pool storage. A detailed description of the implementation of many of the algorithms is also included in the WASTES Programmers Reference Manual (Shay and Buxbaum 1986a). This manual is separated into sections based on the general usage of the algorithms being discussed. 8 refs., 14 figs., 2 tabs
Thermal transport in semicrystalline polyethylene by molecular dynamics simulation
Lu, Tingyu; Kim, Kyunghoon; Li, Xiaobo; Zhou, Jun; Chen, Gang; Liu, Jun
2018-01-01
Recent research has highlighted the potential to achieve high-thermal-conductivity polymers by aligning their molecular chains. Combined with other merits, such as low-cost, corrosion resistance, and light weight, such polymers are attractive for heat transfer applications. Due to their quasi-one-dimensional structural nature, the understanding on the thermal transport in those ultra-drawn semicrystalline polymer fibers or films is still lacking. In this paper, we built the ideal repeating units of semicrystalline polyethylene and studied their dependence of thermal conductivity on different crystallinity and interlamellar topology using the molecular dynamics simulations. We found that the conventional models, such as the Choy-Young's model, the series model, and Takayanagi's model, cannot accurately predict the thermal conductivity of the quasi-one-dimensional semicrystalline polyethylene. A modified Takayanagi's model was proposed to explain the dependence of thermal conductivity on the bridge number at intermediate and high crystallinity. We also analyzed the heat transfer pathways and demonstrated the substantial role of interlamellar bridges in the thermal transport in the semicrystalline polyethylene. Our work could contribute to the understanding of the structure-property relationship in semicrystalline polymers and shed some light on the development of plastic heat sinks and thermal management in flexible electronics.
A mobile-mobile transport model for simulating reactive transport in connected heterogeneous fields
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.
Effects of mixed waste simulants on transportation packaging plastic components
International Nuclear Information System (INIS)
Nigrey, P.J.; Dickens, T.G.
1994-01-01
The purpose of hazardous and radioactive materials packaging is to, enable these materials to be transported without posing a threat to the health or property of the general public. To achieve this aim, regulations have been written establishing general design requirements for such packagings. While no regulations have been written specifically for mixed waste packaging, regulations for the constituents of mixed wastes, i.e., hazardous and radioactive substances, have been codified. The design requirements for both hazardous and radioactive materials packaging specify packaging compatibility, i.e., that the materials of the packaging and any contents be chemically compatible with each other. Furthermore, Type A and Type B packaging design requirements stipulate that there be no significant chemical, galvanic, or other reaction between the materials and contents of the package. Based on these requirements, a Chemical Compatibility Testing Program was developed in the Transportation Systems Department at Sandia National Laboratories (SNL). The program, supported by the US Department of Energy's (DOE) Transportation Management Division, EM-261 provides the means to assure any regulatory body that the issue of packaging material compatibility towards hazardous and radioactive materials has been addressed. In this paper, we describe the general elements of the testing program and the experimental results of the screening tests. The implications of the results of this testing are discussed in the general context of packaging development. Additionally, we present the results of the first phase of this experimental program. This phase involved the screening of five candidate liner and six seal materials against four simulant mixed wastes
Gyrokinetic Particle Simulation of Turbulent Transport in Burning Plasmas
Energy Technology Data Exchange (ETDEWEB)
Diamond, P.H.; Lin, Z.; Wang, W.; Horton, W.; Klasky, S.; Decyk, V.; Ma, K.-L.; Chames, J.; Adams, M.
2011-09-21
The three-year project GPS-TTBP resulted in over 152 publications and 135 presentations. This summary focuses on the scientific progress made by the project team. A major focus of the project was on the physics intrinsic rotation in tokamaks. Progress included the first ever flux driven study of net intrinsic spin-up, mediated by boundary effects (in collaboration with CPES), detailed studies of the microphysics origins of the Rice scaling, comparative studies of symmetry breaking mechanisms, a pioneering study of intrinsic torque driven by trapped electron modes, and studies of intrinsic rotation generation as a thermodynamic engine. Validation studies were performed with C-Mod, DIII-D and CSDX. This work resulted in very successful completion of the FY2010 Theory Milestone Activity for OFES, and several prominent papers of the 2008 and 2010 IAEA Conferences. A second major focus was on the relation between zonal flow formation and transport non-locality. This culminated in the discovery of the ExB staircase - a conceptually new phenomenon. This also makes useful interdisciplinary contact with the physics of the PV staircase, well-known in oceans and atmospheres. A third topic where progress was made was in the simulation and theory of turbulence spreading. This work, now well cited, is important for understanding the dynamics of non-locality in turbulent transport. Progress was made in studies of conjectured non-diffusive transport in trapped electron turbulence. Pioneering studies of ITB formation, coupling to intrinsic rotation and hysteresis were completed. These results may be especially significant for future ITER operation. All told, the physics per dollar performance of this project was quite good. The intense focus was beneficial and SciDAC resources were essential to its success.
Gyrokinetic Particle Simulation of Turbulent Transport in Burning Plasmas
International Nuclear Information System (INIS)
Diamond, P.H.; Lin, Z.; Wang, W.; Horton, W.; Klasky, S.; Decyk, V.; Ma, K.-L.; Chames, J.; Adams, M.
2011-01-01
The three-year project GPS-TTBP resulted in over 152 publications and 135 presentations. This summary focuses on the scientific progress made by the project team. A major focus of the project was on the physics intrinsic rotation in tokamaks. Progress included the first ever flux driven study of net intrinsic spin-up, mediated by boundary effects (in collaboration with CPES), detailed studies of the microphysics origins of the Rice scaling, comparative studies of symmetry breaking mechanisms, a pioneering study of intrinsic torque driven by trapped electron modes, and studies of intrinsic rotation generation as a thermodynamic engine. Validation studies were performed with C-Mod, DIII-D and CSDX. This work resulted in very successful completion of the FY2010 Theory Milestone Activity for OFES, and several prominent papers of the 2008 and 2010 IAEA Conferences. A second major focus was on the relation between zonal flow formation and transport non-locality. This culminated in the discovery of the ExB staircase - a conceptually new phenomenon. This also makes useful interdisciplinary contact with the physics of the PV staircase, well-known in oceans and atmospheres. A third topic where progress was made was in the simulation and theory of turbulence spreading. This work, now well cited, is important for understanding the dynamics of non-locality in turbulent transport. Progress was made in studies of conjectured non-diffusive transport in trapped electron turbulence. Pioneering studies of ITB formation, coupling to intrinsic rotation and hysteresis were completed. These results may be especially significant for future ITER operation. All told, the physics per dollar performance of this project was quite good. The intense focus was beneficial and SciDAC resources were essential to its success.
A Boltzmann Transport Simulation Using Open Source Physics
Hasbun, Javier
2004-03-01
The speed of a charged particle, under an applied electric field, in a conducting media, is, usually, simply modelled by writing Newton's 2nd law in the form mfrac ddtv=qE-mfrac vτ ; (1), where v is the speed, E is the applied electric field, q is the charge, m is the mass, and τ is the scattering time between collisions. Here, we simulate a numerical solution of the Boltzmann transport equation,frac partial partial tf+ vot nabla _rf+Fot nabla _pf=frac partial partial tf|_coll (2), where in general the Boltzmann distribution function f=f(r,p,t) depends on position, momentum, and time. Our numerical solution is made possible by neglecting the 2nd term on the LHS, and by modelling the RHS collision term as fracpartial partial tf|_coll=-frac 1τ . With these approximations, in addition to considering only one dimension, we find, our numerical solution of (2). The average velocity numerically obtained through the resulting distribution is compared to that obtained by the analytic solution of (1). An efficient method of carrying out the numerical solution of (2) due to P. Drallos and M. Wadehra [Journal of Applied Physics 63, 5601(1988)] is incorporated here. A final version of an applet that performs the full Java simulation will be located at http://www.westga.edu/ jhasbun/osp/osp.htm.
A cellular automaton simulation of contaminant transport in porous media
International Nuclear Information System (INIS)
Freed, D.M.; Simonson, S.A.
1995-01-01
A simulation tool to investigate radionuclide transport in porous groundwater flow is described. The flow systems of interest are those important in determining the fate of radionuclides emplaced in an underground repository, such as saturated matrix flow, matrix and fracture flow in the unsaturated zone, and viscous fingering in porous fractures. The work discussed here is confined to consideration of saturated flow in porous media carrying a dilute, sorptive species. The simulation technique is based on a special class of cellular automata known as lattice gas automata (LGA) which are capable of predicting hydrodynamic behavior. The original two-dimensional scheme (that of Frisch et. al. known as the FHP model) used particles of unit mass traveling on a triangular lattice with unit velocity and undergoing simple collisions which conserve mass and momentum at each node. These microscopic rules go over to the incompressible Navier-Stokes equations in the macroscopic limit. One of the strengths of this technique is the natural way that heterogeneities, such as boundaries, are accommodated. Complex geometries such as those associated with porous microstructures can be modeled effectively. Several constructions based on the FHP model have been devised, including techniques to eliminate statistical noise, extension to three dimensions, and the addition of surface tension which leads to multiphase flow
RTSTEP regional transportation simulation tool for emergency planning - final report.
Energy Technology Data Exchange (ETDEWEB)
Ley, H.; Sokolov, V.; Hope, M.; Auld, J.; Zhang, K.; Park, Y.; Kang, X. (Energy Systems)
2012-01-20
such materials over a large area, with responders trying to mitigate the immediate danger to the population in a variety of ways that may change over time (e.g., in-place evacuation, staged evacuations, and declarations of growing evacuation zones over time). In addition, available resources will be marshaled in unusual ways, such as the repurposing of transit vehicles to support mass evacuations. Thus, any simulation strategy will need to be able to address highly dynamic effects and will need to be able to handle any mode of ground transportation. Depending on the urgency and timeline of the event, emergency responders may also direct evacuees to leave largely on foot, keeping roadways as clear as possible for emergency responders, logistics, mass transport, and law enforcement. This RTSTEP project developed a regional emergency evacuation modeling tool for the Chicago Metropolitan Area that emergency responders can use to pre-plan evacuation strategies and compare different response strategies on the basis of a rather realistic model of the underlying complex transportation system. This approach is a significant improvement over existing response strategies that are largely based on experience gained from small-scale events, anecdotal evidence, and extrapolation to the scale of the assumed emergency. The new tool will thus add to the toolbox available to emergency response planners to help them design appropriate generalized procedures and strategies that lead to an improved outcome when used during an actual event.
Brondeel, Ruben; Kestens, Yan; Chaix, Basile
2017-10-23
Physical inactivity is widely recognized as one of the leading causes of mortality, and transport accounts for a large part of people's daily physical activity. This study develops a simulation approach to evaluate the impact of the Ile-de-France Urban Mobility Plan (2010-2020) on physical activity, under the hypothesis that the intended transport mode shifts are realized. Based on the Global Transport Survey (2010, n = 21,332) and on the RECORD GPS Study (2012-2013, n = 229) from the French capital region of Paris (Ile-de-France), a simulation method was designed and tested. The simulation method used accelerometer data and random forest models to predict the impact of the transport mode shifts anticipated in the Mobility Plan on transport-related moderate-to-vigorous physical activity (T-MVPA). The transport mode shifts include less private motorized trips in favor of more public transport, walking, and biking trips. The simulation model indicated a mean predicted increase of 2 min per day of T-MVPA, in case the intended transport mode shifts in the Ile-de-France Urban Mobility Plan were realized. The positive effect of the transport mode shifts on T-MVPA would, however, be larger for people with a higher level of education. This heterogeneity in the positive effect would further increase the existing inequality in transport-related physical activity by educational level. The method presented in this paper showed a significant increase in transport-related physical activity in case the intended mode shifts in the Ile-de-France Urban Mobility Plan were realized. This simulation method could be applied on other important health outcomes, such as exposure to noise or air pollution, making it a useful tool to anticipate the health impact of transport interventions or policies.
Climate and change: simulating flooding impacts on urban transport network
Pregnolato, Maria; Ford, Alistair; Dawson, Richard
2015-04-01
National-scale climate projections indicate that in the future there will be hotter and drier summers, warmer and wetter winters, together with rising sea levels. The frequency of extreme weather events is expected to increase, causing severe damage to the built environment and disruption of infrastructures (Dawson, 2007), whilst population growth and changed demographics are placing new demands on urban infrastructure. It is therefore essential to ensure infrastructure networks are robust to these changes. This research addresses these challenges by focussing on the development of probabilistic tools for managing risk by modelling urban transport networks within the context of extreme weather events. This paper presents a methodology to investigate the impacts of extreme weather events on urban environment, in particular infrastructure networks, through a combination of climate simulations and spatial representations. By overlaying spatial data on hazard thresholds from a flood model and a flood safety function, mitigated by potential adaptation strategies, different levels of disruption to commuting journeys on road networks are evaluated. The method follows the Catastrophe Modelling approach and it consists of a spatial model, combining deterministic loss models and probabilistic risk assessment techniques. It can be applied to present conditions as well as future uncertain scenarios, allowing the examination of the impacts alongside socio-economic and climate changes. The hazard is determined by simulating free surface water flooding, with the software CityCAT (Glenis et al., 2013). The outputs are overlapped to the spatial locations of a simple network model in GIS, which uses journey-to-work (JTW) observations, supplemented with speed and capacity information. To calculate the disruptive effect of flooding on transport networks, a function relating water depth to safe driving car speed has been developed by combining data from experimental reports (Morris et
Numerical simulation of industrial and accidental release formation and transport
Energy Technology Data Exchange (ETDEWEB)
Piskunov, V.N.; Aloyan, A.A.; Gerasimov, V.M.; Pinaev, V.S.; Golubev, A.I.; Yanilkin, Yu.V.; Ivanov, N.V.; Nikonov, S.N.; Kharchenko, A.I. [and others
1995-05-01
Statement of work for contract 006 {open_quotes}Mathematical simulation of industrial and accidental release formation and transport{close_quotes} implies that the final result of the activity within this task will be VNIIEF developed techniques which will provide for the prediction of the post-accidental environment. Report [1] presents the description of physical models and calculation techniques which were chosen by VNIIEF to accomplish this task. These techniques were analysed for their capabilities, the areas of their application were defined, modifications within contract 006 were described, the results of test and methodical calculations were presented. Moreover, the experimental data were analysed over the source parameters and contamination measurements which can be used in the comparison with the calculation results. Based an these data this report compares the calculation results obtained with VNIIEF calculation techniques with the LANL-presented experimental results. The calculations which statements and results are given in section 1, included the following processes: explosion cloud ascent dynamics and jet release origin; aerosols kinetics in the release source including composite particle origin in the explosion cloud caused by radioactive substance sorption an the soil particles; contaminant transport in atmosphere and their in-site fallout due to the accidental explosions and fires; atmospheric flow dynamics and industrial contamination transfer over the complicated terrain. The calculated results were compared with the experimental data. Section 2 presents the parameters for a typical source in the explosion accidents based an the experimental results and calculated data from Section 1, as well as contamination patterns were calculated with basic technique {open_quotes}Prognosis{close_quotes}.
Hydrogeochemistry and simulated solute transport, Piceance Basin, northwestern Colorado
Robson, S.G.; Saulnier, G.J.
1981-01-01
Oil-shale mining activities in Piceance basin in northwestern Colorado could adversely affect the ground- and surface-water quality in the basin. This study of the hydrology and geochemistry of the area used ground-water solute-transport-modeling techniques to investigate the possible impact of the mines on water quality. Maps of the extent and structure of the aquifer were prepared and show that a saturated thickness of 2,000 feet occurs in the northeast part of the basin. Ground-water recharge in the upland areas in the east, south, and west parts of the basin moves down into deeper zones in the aquifer and laterally to the discharge areas along Piceance and Yellow Creeks. The saline zone and the unsaturated zone provide the majority of the dissolved solids found in the ground water. Precipitation, ion-exchange, and oxidation-reduction reactions are also occuring in the aquifer. Model simulations of ground-water pumpage in tracts C-a and C-b indicate that the altered direction of ground-water movement near the pumped mines will cause an improvement in ground-water quality near the mines and a degradation of water quality downgradient from the tracts. Model simulations of mine leaching in tract C-a and C-b indicate that equal rates of mine leaching in the tracts will produce much different effects on the water quality in the basin. Tract C-a, by virtue of its remote location from perennial streams, will primarily degrade the ground-water quality over a large area to the northeast of the tract. Tract C-b, by contrast, will primarily degrade the surface-water quality in Piceance Creek, with only localized effects on the ground-water quality. (USGS)
Measurements and simulations of water transport in maize plants
Heinlein, Florian; Klein, Christian; Thieme, Christoph; Priesack, Eckart
2017-04-01
In Central Europe climate change will become manifest in the increase of extreme weather events like flash floods, heat waves and summer droughts, and in a shift of precipitation towards winter months. Therefore, regional water availability will alter which has an effect on future crop growth, water use efficiency and yields. To better estimate these effects accurate model descriptions of transpiration and other parts of the water balance are important. In this study, we determined transpiration of four maize plants on a field of the research station Scheyern (about 40km North of Munich) by means of sap flow measurement devices (ICQ International Pty Ltd, Australia) using the Heat-Ratio-Method: two temperature probes, 0.5 cm above and below a heater, detect a heat pulse and its speed which facilitates the calculation of sap flow. Additionally, high resolution changes of stem diameters were measured with dendrometers (DD-S, Ecomatik). The field was also situated next to an eddy covariance station which provided latent heat fluxes from the soil-plant system. We also performed terrestrial laser scans of the respective plants to extract the plant architectures. These structures serve as input for our mechanistic transpiration model simulating the water transport within the plant. This model, which has already been successfully applied to single Fagus sylvatica L. trees, was adapted to agricultural plants such as maize. The basic principle of this model is to solve a 1-D Richards equation along the graph of the single plants. A comparison between the simulations and the measurements is presented and discussed.
Energy Technology Data Exchange (ETDEWEB)
Broisler, Paula Olhe
2007-07-01
It had been studied the effect of the ionizing radiation (gamma) in mangoes for exportation, simulating the stage of preservation of the fruit during its transport, through the refrigeration in cold chamber. In a first stage they had been analyzed through loss of weight, pH, treatable acidity, soluble solid, texture and decomposition. Later, sensorial analyses had been become fulfilled (alterations of color, odor, flavor, texture). The assays had been carried through in two stadiums of maturation of the fruits, that is, 2 and 3, with the intention of studying optimum point of harvest for the best dosage of irradiation. The results disclose together that the treatment of the mangoes Tommy Atkins in the dose of 0,75 kGy was significant, with the fruit in stadium 2, for the retardation of the matureness and consequent profit of time for the exportation. (author)
Transport of Zinc Oxide Nanoparticles in a Simulated Gastric Environment
Mayfield, Ryan T.
Recent years have seen a growing interest in the use of many types of nano sized materials in the consumer sector. Potential uses include encapsulation of nutrients, providing antimicrobial activity, altering texture, or changing bioavailability of nutrients. Engineered nanoparticles (ENP) possess properties that are different than larger particles made of the same constituents. Properties such as solubility, aggregation state, and toxicity can all be changed as a function of size. The gastric environment is an important area for study of engineered nanoparticles because of the varied physical, chemical, and enzymatic processes that are prevalent there. These all have the potential to alter those properties of ENP that make them different from their bulk counterparts. The Human Gastric Simulator (HGS) is an advanced in vitro model that can be used to study many facets of digestion. The HGS consists of a plastic lining that acts as the stomach cavity with two sets of U-shaped arms on belts that provide the physical forces needed to replicate peristalsis. Altering the position of the arms or changing the speed of the motor which powers them allows one to tightly hone and replicate varied digestive conditions. Gastric juice, consisting of salts, enzymes, and acid levels which replicate physiological conditions, is introduced to the cavity at a controllable rate. The release of digested food from the lumen of simulated stomach is controlled by a peristaltic pump. The goal of the HGS is to accurately and repeatedly simulate human digestion. This study focused on introducing foods spiked with zinc oxide ENP and bulk zinc oxide into the HGS and then monitoring how the concentration of each changed at two locations in the HGS over a two hour period. The two locations chosen were the highest point in the lumen of the stomach, which represented the fundus, and a point just beyond the equivalent of the pylorus, which represented the antrum of the stomach. These points were
Simulation of radionuclide transport in U.S. agriculture
International Nuclear Information System (INIS)
Sharp, R.D.; Baes, C.F. III.
1982-01-01
Because of the recent concern about the impact of energy technologies on man and related health effects, there has emerged a need for models to calculate or predict the effects of radionuclides on man. A general overview is presented of a model that calculates the ingrowth of radionuclides into man's food chain. The FORTRAN IV computer program TERRA, Transport of Environmentally Released Radionuclides in Agriculture, simulates the build-up of radionuclides in soil, four plant food compartments, in meat and milk from beef, and in the livestock food compartments that cause radionuclide build-up in milk and meat from beef. A large data set of spatially oriented parameters has been developed in conjunction with TERRA. This direct-access data set is called SITE, Specific Information on the Terrestrial Environment, and contains 35 parameters for each of 3525 half-degree longitude-latitude cells which define the lower 48 states. TERRA and SITE are used together as a package for determining radionuclide concentrations in man's food anywhere within the conterminous 48 states due to atmospheric releases
Simulation of water transport through a lipid membrane
Energy Technology Data Exchange (ETDEWEB)
Marrink, S.J.; Berendsen, H.J.C. (Univ. of Groningen (Netherlands))
1994-04-14
To obtain insight in the process of water permeation through a lipid membrane we performed molecular dynamics simulations on a phospholipid (DPPC)/water system with atomic detail. Since the actual process of permeation is too slow to be studied directly, we deduced the permeation rate indirectly via computation of the free energy and diffusion rate profiles of a water molecule across the bilayer. We concluded that the permeation of water through a lipid membrane cannot be described adequately by a simple homogeneous solubility-diffusion model. Both the excess free energy and the diffusion rate strongly depend on the position in the membrane, as a result from the inhomogeneous nature of the membrane. The calculated excess free energy profile has a shallow slope and a maximum height of 26 kJ/mol. The diffusion rate is highest in the middle of the membrane where the lipid density is low. In the interfacial region almost all water molecules are bound by the lipid headgroups, and the diffusion turns out to be 1 order of magnitude smaller. The total transport process is essentially determined by the free energy barrier. 78 refs., 12 figs.
A simulation model for intermodal freight transportation in Louisiana.
2015-01-01
With increased emphasis on intermodal transportation development, the issue of how to evaluate an intermodal freight transportation system and provide intermodal solutions has been receiving intensive attention. In order to improve freight flow effic...
Simulation of Tracer Transport in Porous Media: Application to Bentonites
International Nuclear Information System (INIS)
Bru, A.; Casero, D.
2001-01-01
We present a formal framework to describe tracer transport in heterogeneous media, such as porous media like bentonites. In these media, mean field approximation is not valid because there exist some geometrical constraints and the transport is anomalous. (Author)
International Nuclear Information System (INIS)
Kling, A.; Barao, F.J.C.; Nakagawa, M.; Tavora, L.
2001-01-01
The following topics were dealt with: Electron and photon interactions and transport mechanisms, random number generation, applications in medical physisc, microdosimetry, track structure, radiobiological modeling, Monte Carlo method in radiotherapy, dosimetry, and medical accelerator simulation, neutron transport, high-energy hadron transport. (HSI)
Framework Application for Core Edge Transport Simulation (FACETS)
Energy Technology Data Exchange (ETDEWEB)
Malony, Allen D; Shende, Sameer S; Huck, Kevin A; Mr. Alan Morris, and Mr. Wyatt Spear
2012-03-14
The goal of the FACETS project (Framework Application for Core-Edge Transport Simulations) was to provide a multiphysics, parallel framework application (FACETS) that will enable whole-device modeling for the U.S. fusion program, to provide the modeling infrastructure needed for ITER, the next step fusion confinement device. Through use of modern computational methods, including component technology and object oriented design, FACETS is able to switch from one model to another for a given aspect of the physics in a flexible manner. This enables use of simplified models for rapid turnaround or high-fidelity models that can take advantage of the largest supercomputer hardware. FACETS does so in a heterogeneous parallel context, where different parts of the application execute in parallel by utilizing task farming, domain decomposition, and/or pipelining as needed and applicable. ParaTools, Inc. was tasked with supporting the performance analysis and tuning of the FACETS components and framework in order to achieve the parallel scaling goals of the project. The TAU Performance System® was used for instrumentation, measurement, archiving, and profile / tracing analysis. ParaTools, Inc. also assisted in FACETS performance engineering efforts. Through the use of the TAU Performance System, ParaTools provided instrumentation, measurement, analysis and archival support for the FACETS project. Performance optimization of key components has yielded significant performance speedups. TAU was integrated into the FACETS build for both the full coupled application and the UEDGE component. The performance database provided archival storage of the performance regression testing data generated by the project, and helped to track improvements in the software development.
Simulation of neutron transport equation using parallel Monte Carlo for deep penetration problems
International Nuclear Information System (INIS)
Bekar, K. K.; Tombakoglu, M.; Soekmen, C. N.
2001-01-01
Neutron transport equation is simulated using parallel Monte Carlo method for deep penetration neutron transport problem. Monte Carlo simulation is parallelized by using three different techniques; direct parallelization, domain decomposition and domain decomposition with load balancing, which are used with PVM (Parallel Virtual Machine) software on LAN (Local Area Network). The results of parallel simulation are given for various model problems. The performances of the parallelization techniques are compared with each other. Moreover, the effects of variance reduction techniques on parallelization are discussed
Surrogate model approach for improving the performance of reactive transport simulations
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
VS2DRTI: Simulating Heat and Reactive Solute Transport in Variably Saturated Porous Media.
Healy, Richard W; Haile, Sosina S; Parkhurst, David L; Charlton, Scott R
2018-01-29
Variably saturated groundwater flow, heat transport, and solute transport are important processes in environmental phenomena, such as the natural evolution of water chemistry of aquifers and streams, the storage of radioactive waste in a geologic repository, the contamination of water resources from acid-rock drainage, and the geologic sequestration of carbon dioxide. Up to now, our ability to simulate these processes simultaneously with fully coupled reactive transport models has been limited to complex and often difficult-to-use models. To address the need for a simple and easy-to-use model, the VS2DRTI software package has been developed for simulating water flow, heat transport, and reactive solute transport through variably saturated porous media. The underlying numerical model, VS2DRT, was created by coupling the flow and transport capabilities of the VS2DT and VS2DH models with the equilibrium and kinetic reaction capabilities of PhreeqcRM. Flow capabilities include two-dimensional, constant-density, variably saturated flow; transport capabilities include both heat and multicomponent solute transport; and the reaction capabilities are a complete implementation of geochemical reactions of PHREEQC. The graphical user interface includes a preprocessor for building simulations and a postprocessor for visual display of simulation results. To demonstrate the simulation of multiple processes, the model is applied to a hypothetical example of injection of heated waste water to an aquifer with temperature-dependent cation exchange. VS2DRTI is freely available public domain software. © 2018, National Ground Water Association.
Encouraging alternative transportation behavior among baby boomers via simulations.
2013-04-01
Due to disruptions prompted by changing demographic patterns, aging infrastructure, and a : growing green culture New England states have been at the forefront of searching for options : to encourage sustainable transportation alternatives. How...
Accelerated Simulation of Kinetic Transport Using Variational Principles and Sparsity
Energy Technology Data Exchange (ETDEWEB)
Caflisch, Russel [Univ. of California, Los Angeles, CA (United States)
2017-06-30
This project is centered on the development and application of techniques of sparsity and compressed sensing for variational principles, PDEs and physics problems, in particular for kinetic transport. This included derivation of sparse modes for elliptic and parabolic problems coming from variational principles. The research results of this project are on methods for sparsity in differential equations and their applications and on application of sparsity ideas to kinetic transport of plasmas.
Transport in two-dimensional scattering stochastic media: Simulations and models
International Nuclear Information System (INIS)
Haran, O.; Shvarts, D.; Thieberger, R.
1999-01-01
Classical monoenergetic transport of neutral particles in a binary, scattering, two-dimensional stochastic media is discussed. The work focuses on the effective representation of the stochastic media, as obtained by averaging over an ensemble of random realizations of the media. Results of transport simulations in two-dimensional stochastic media are presented and compared against results from several models. Problems for which this work is relevant range from transport through cracked or porous concrete shields and transport through boiling coolant of a nuclear reactor, to transport through stochastic stellar atmospheres
International Nuclear Information System (INIS)
Rockhold, M.L.
1993-02-01
A field-scale, unsaturated flow and solute transport experiment at the Las Cruces trench site in New Mexico was simulated as part of a ''blind'' modeling exercise to demonstrate the ability or inability of uncalibrated models to predict unsaturated flow and solute transport in spatially variable porous media. Simulations were conducted using a recently developed multiphase flow and transport simulator. Uniform and heterogeneous soil models were tested, and data from a previous experiment at the site were used with an inverse procedure to estimate water retention parameters. A spatial moment analysis was used to provide a quantitative basis for comparing the mean observed and simulated flow and transport behavior. The results of this study suggest that defensible predictions of waste migration and fate at low-level waste sites will ultimately require site-specific data for model calibration
Comparison of extracted teeth and simulated resin blocks on apical canal transportation.
Khalilak, Zohreh; Fallahdoost, Arjang; Dadresanfar, Bahareh; Rezvani, Gholamreza
2008-01-01
We aimed to compare apical canal transportation of extracted teeth and two types of simulated resin blocks. Mesiobuccal root of extracted maxillary molars, high hardness simulated resin blocks (Knoop hardness=40) and low hardness simulated resin blocks (Knoop hardness=22) were prepared with K-files using step-back technique (n=15 canals in each group). Double exposure radiographic technique was used for extracted teeth. Simulated resin blocks were stabilized and scanned before and after preparation. Pre and post-preparation pictures were superimposed and apical transportation was measured. The data were analyzed statistically using ANOVA and Tukey HSD tests. There was no significant difference in apical canal transportation between extracted teeth and high hardness resin blocks (P>0.05). Low hardness resin blocks showed more apical transportation than the other groups (Presin blocks were similar.
Pesticide transport simulation in a tropical catchment by SWAT
International Nuclear Information System (INIS)
Bannwarth, M.A.; Sangchan, W.; Hugenschmidt, C.; Lamers, M.; Ingwersen, J.; Ziegler, A.D.; Streck, T.
2014-01-01
The application of agrochemicals in Southeast Asia is increasing in rate, variety and toxicity with alarming speed. Understanding the behavior of these different contaminants within the environment require comprehensive monitoring programs as well as accurate simulations with hydrological models. We used the SWAT hydrological model to simulate the fate of three different pesticides, one of each usage type (herbicide, fungicide and insecticide) in a mountainous catchment in Northern Thailand. Three key parameters were identified: the sorption coefficient, the decay coefficient and the coefficient controlling pesticide percolation. We yielded satisfactory results simulating pesticide load dynamics during the calibration period (NSE: 0.92–0.67); the results during the validation period were also acceptable (NSE: 0.61–0.28). The results of this study are an important step in understanding the modeling behavior of these pesticides in SWAT and will help to identify thresholds of worst-case scenarios in order to assess the risk for the environment. - Highlights: • We performed a global LH-sensitivity analysis of all pesticide related parameters. • Key physical parameters are associated to percolation, degradation and sorption. • We simulated the measured loads of three different pesticides. • We performed an uncertainty analysis of all pesticide simulations. • All Pesticides differed considerably in their sensitivity and simulation behavior. - Pesticide load simulations of three pesticides were modeled by SWAT, providing clues on how to handle pesticides in future SWAT studies
Effect of co-transporter blockers on non-synaptic epileptiform activity—computational simulation
Rodrigues Lopes, Mariana; Canton Santos, Luiz Eduardo; Márcio Rodrigues, Antônio; Antônio Duarte, Mario; Catelli Infantosi, Antonio Fernando; Alexandre Scorza, Fulvio; Arida, Ricardo Mario; Madureira, Ana Paula; Amaral da Silveira, Gilcélio; dos Santos, Ivans Carlos; Abrão Cavalheiro, Esper; Guimarães de Almeida, Antônio-Carlos
2013-10-01
The important role of cation-chloride co-transporters in epilepsy is being supported by an increasing number of investigations. However, enormous complexity is involved since the action of these co-transporters has effects on the ionic homeostasis influencing directly the neuronal excitability and the tissue propensity to sustain seizure. To unravel the complex mechanisms involving the co-transporters action during seizure, this paper shows simulations of non-synaptic epileptiform activity and the effect of the blockage of the two different types of cation-chloride co-transporters present in the brain: Na, K and 2Cl co-transporter (NKCC) and K and Cl co-transporter (KCC). The simulations were performed with an electrochemical model representing the non-synaptic structure of the granule cell layer of the dentate gyrus (DG) of the rat hippocampus. The simulations suggest: (i) the potassium clearance is based on the systemic interplay between the Na/K pump and the NKCC co-transporters; (ii) the simultaneous blockage of the NKCC of the neurons and KCC of glial cells acts efficiently suppressing the epileptiform activities; and (iii) the simulations show that depending on the combined blockage of the co-transporters, the epileptiform activities may be suppressed or enhanced.
Experimental and computational investigation of the transport parameters of nano particles flowing through porous media has been made. The objective of this work was to develop a simulation capability applicable to the transport and retention of nanoparticles (NPs) in saturated p...
Proton transport in a binary biomimetic solution revealed by molecular dynamics simulation
Liang, Chungwen; Jansen, Thomas L. C.
2011-01-01
We report the simulation results of the proton transport in a binary mixture of amphiphilic tetramethylurea (TMU) molecules and water. We identify different mechanisms that either facilitate or retard the proton transport. The efficiency of these mechanisms depends on the TMU concentration. The
Chmielewski, Jacek
2017-10-01
Nowadays, feasibility studies need to be prepared for all planned transport investments, mainly those co-financed with UE grants. One of the fundamental aspect of feasibility study is the economic justification of an investment, evaluated in an area of so called cost-benefit analysis (CBA). The main goal of CBA calculation is to prove that a transport investment is really important for the society and should be implemented as economically efficient one. It can be said that the number of hours (PH - passengers hours) in trips and travelled kilometres (PK - passengers kilometres) are the most important for CBA results. The differences between PH and PK calculated for particular investment scenarios are the base for benefits calculation. Typically, transport simulation models are the best source for such data. Transport simulation models are one of the most powerful tools for transport network planning. They make it possible to evaluate forecast traffic volume and passenger flows in a public transport system for defined scenarios of transport and area development. There are many different transport models. Their construction is often similar, and they mainly differ in the level of their accuracy. Even models for the same area may differ in this matter. Typically, such differences come from the accuracy of supply side representation: road and public transport network representation. In many cases only main roads and a public transport network are represented, while local and service roads are eliminated as a way of reality simplification. This also enables a faster and more effective calculation process. On the other hand, the description of demand part of these models based on transport zones is often stable. Difficulties with data collection, mainly data on land use, resulted in the lack of changes in the analysed land division into so called transport zones. In this paper the author presents an influence of land division on the results of traffic analyses, and hence
Thermal Transport in Fullerene Derivatives Using Molecular Dynamics Simulations
Chen, Liang; Wang, Xiaojia; Kumar, Satish
2015-01-01
In order to study the effects of alkyl chain on the thermal properties of fullerene derivatives, we perform molecular dynamics (MD) simulations to predict the thermal conductivity of fullerene (C60) and its derivative phenyl-C61-butyric acid methyl ester (PCBM). The results of non-equilibrium MD simulations show a length-dependent thermal conductivity for C60 but not for PCBM. The thermal conductivity of C60, obtained from the linear extrapolation of inverse conductivity vs. inverse length cu...
Simulating the dynamic effect of land use and transport policies on the health of populations.
McClure, Roderick J; Adriazola-Steil, Claudia; Mulvihill, Christine; Fitzharris, Michael; Salmon, Paul; Bonnington, C Paul; Stevenson, Mark
2015-04-01
We identified the features of a land use-transportation system that optimizes the health and well-being of the population. We developed a quantitative system dynamics model to represent relationships among land use, transport, economic development, and population health. Simulation experiments were conducted over a 10-year simulation period to compare the effect of different baseline conditions and land use-transport policies on the number of motor vehicle crash deaths and disability-adjusted life years lost. Optimal reduction in the public health burden attributable to land transport was demonstrated when transport safety risk reduction policies were combined with land use and transport polices that minimized reliance on individual motorized transport and maximized use of active transport modes. The model's results were particularly sensitive to the level of development that characterized each city at the start of the simulation period. Local, national, and international decision-makers are encouraged to address transport, land use, and health as an integrated whole to achieve the desired societal benefits of traffic safety, population health, and social equity.
Simulation of suspended sediment transport initialized with satellite ...
Indian Academy of Sciences (India)
vations are inadequate to understand the sedi- ment dispersion by the alternating tidal currents in regions like Gulf of Kachchh, while numerical. Keywords. Suspended sediment concentrations; OCM; sediment transport model; tide. J. Earth Syst. Sci. 121, No. 5, October 2012, pp. 1201–1213. cO Indian Academy of Sciences.
Simulation of transient transport phenomena in PEM fuel cells
Energy Technology Data Exchange (ETDEWEB)
Wu, H.; Li, X. [Waterloo Univ., ON (Canada); Berg, P. [Univ. of Ontario Inst. of Technology, Oshawa, ON (Canada)
2009-07-01
Most modelling studies characterize the dynamic performance of the proton exchange membrane fuel cells (PEMFCs) by the gas diffusion, membrane hydration/dehydration and heat transfer processes. This study involved a comprehensive examination of the transport phenomena through a newly developed 3D unsteady model. The study revealed that the dynamic response of a PEMFC is determined by a combination of 7 transient transport mechanisms, notably (1) the non-equilibrium phase transfer between the liquid water and water vapor (condensation/evaporation), (2) the non-equilibrium membrane water sorption/desorption, (3) water transport within the bulk membrane (membrane hydration/dehydration), (4) liquid water transport in the porous backing layer, (5) heat transfer, (6) gas diffusion towards the reacting site, and (7) the convective gas flow in the gas channel. Several case studies have investigated the dynamic response of the cell corresponding to some typical operating condition changes, such as step changes of the cell voltage, relative humidity, inlet gas pressure and stoichiometric ratio for both co-flow and counter-flow configurations.
Unifying Points, Beams, and Paths in Volumetric Light Transport Simulation
DEFF Research Database (Denmark)
Křivánek, Jaroslav; Georgiev, Iliyan; Hachisuka, Toshiya
2014-01-01
Efficiently computing light transport in participating media in a manner that is robust to variations in media density, scattering albedo, and anisotropy is a difficult and important problem in realistic image synthesis. While many specialized rendering techniques can efficiently resolve subsets ...
Simulation of suspended sediment transport initialized with satellite ...
Indian Academy of Sciences (India)
Home; Journals; Journal of Earth System Science; Volume 121; Issue 5 ... Suspended sediment concentrations; OCM; sediment transport model; tide. ... Optimization of the model mud parameters, like settling velocity and critical shear stress for erosion are realized with respect to the sediment size distribution and the bottom ...
COUPLED FREE AND DISSOLVED PHASE TRANSPORT: NEW SIMULATION CAPABILITIES AND PARAMETER INVERSION
The vadose zone free-phase simulation capabilities of the US EPA Hydrocarbon Spill Screening Model (HSSM) (Weaver et al., 1994) have been linked with the 3-D multi-species dissolved-phase contaminant transport simulator MT3DMS (Zheng and Wang, 1999; Zheng, 2005). The linkage pro...
Transport diffusion of argon in AIPO4-5 from equilibrium molecular dynamics simulations
Hoogenboom, Jacob; Tepper, H.L.; van der Vegt, N.F.A.; Briels, Willem J.
2000-01-01
Transport diffusion of argon in the unidirectional channels of the molecular sieve AlPO4-5 has been studied using molecular dynamics simulations. Using the Green–Kubo formalism, this nonequilibrium property is, for the first time, extracted from just one equilibrium simulation. Apart from the
International Nuclear Information System (INIS)
Lee, W.W.
2003-01-01
Particle simulation has played an important role for the recent investigations on turbulence in magnetically confined plasmas. In this paper, theoretical and numerical properties of a gyrokinetic plasma as well as its relationship with magnetohydrodynamics (MHD) are discussed with the ultimate aim of simulating microturbulence in transport time scale using massively parallel computers
Liu, Y.; Meng, X.; Guo, Z.; Zhang, C.; Nguyen, T. H.; Hu, D.; Ji, J.; Yang, X.
2017-12-01
Colloidal attachment on charge heterogeneous grains has significant environmental implications for transport of hazardous colloids, such as pathogens, in the aquifer, where iron, manganese, and aluminium oxide minerals are the major source of surface charge heterogeneity of the aquifer grains. A patchwise surface charge model is often used to describe the surface charge heterogeneity of the grains. In the patchwise model, the colloidal attachment efficiency is linearly correlated with the fraction of the favorable patches (θ=λ(θf - θu)+θu). However, our previous microfluidic study showed that the attachment efficiency of oocysts of Cryptosporidium parvum, a waterborne protozoan parasite, was not linear correlated with the fraction of the favorable patches (λ). In this study, we developed a pore scale model to simulate colloidal transport and attachment on charge heterogeneous grains. The flow field was simulated using the LBM method and colloidal transport and attachment were simulated using the Lagrange particle tracking method. The pore scale model was calibrated with experimental results of colloidal and oocyst transport in microfluidic devices and was then used to simulate oocyst transport in charge heterogeneous porous media under a variety of environmental relative conditions, i.e. the fraction of favorable patchwise, ionic strength, and pH. The results of the pore scale simulations were used to evaluate the effect of surface charge heterogeneity on upscaling of oocyst transport from pore to continuum scale and to develop an applicable correlation between colloidal attachment efficiency and the fraction of the favorable patches.
Integrated heat transport simulation of high ion temperature plasma of LHD
International Nuclear Information System (INIS)
Murakami, S.; Yamaguchi, H.; Sakai, A.
2014-10-01
A first dynamical simulation of high ion temperature plasma with carbon pellet injection of LHD is performed by the integrated simulation GNET-TD + TASK3D. NBI heating deposition of time evolving plasma is evaluated by the 5D drift kinetic equation solver, GNET-TD and the heat transport of multi-ion species plasma (e, H, He, C) is studied by the integrated transport simulation code, TASK3D. Achievement of high ion temperature plasma is attributed to the 1) increase of heating power per ion due to the temporal increase of effective charge, 2) reduction of effective neoclassical transport with impurities, 3) reduction of turbulence transport. The reduction of turbulence transport is most significant contribution to achieve the high ion temperature and the reduction of the turbulent transport from the L-mode plasma (normal hydrogen plasma) is evaluated to be a factor about five by using integrated heat transport simulation code. Applying the Z effective dependent turbulent reduction model we obtain a similar time behavior of ion temperature after the C pellet injection with the experimental results. (author)
Directory of Open Access Journals (Sweden)
Liyin Shen
2018-03-01
Full Text Available With the rapid development of emerging cities in China, policy makers are faced with the challenges involved in devising strategies for providing transportation systems to keep pace with development. These challenges are associated with the interactive effects among a number of sophisticated factors involved in transportation systems. This paper presents a system dynamics simulation approach to analyze and select transportation development strategies in order to achieve good sustainability performance once they are implemented. The simulation approach consists of three modules: a socio-economic module, a demand module, and a supply module. The approach is validated through applying empirical data collected from the Shenzhen statistical bulletins. Three types of transport development strategies are selected for the city and examined for their applicability and effects through simulation. The strategies are helpful for reducing decision-making mistakes and achieving the goal of sustainable urban development in most emerging cities.
Simplified analytical model for radionuclide transport simulation in the geosphere
International Nuclear Information System (INIS)
Hiromoto, G.
1996-01-01
In order to evaluate postclosure off-site doses from a low-level radioactive waste disposal facilities, an integrated safety assessment methodology has being developed at Instituto de Pesquisas Energeticas e Nucleares. The source-term modelling approach adopted in this system is described and the results obtained in the IAEA NSARS 'The Safety Assessment of Near-Surface Radioactive Waste Disposal Facilities' programme for model intercomparison studies are presented. The radionuclides released from the waste are calculated using a simple first order kinetics model, and the transport, through porous media below the waste is determined by using an analytical solution of the mass transport equation. The methodology and the results obtained in this work are compared with those reported by others participants of the NSARS programme. (author). 4 refs., 4 figs
Parallelizing an electron transport Monte Carlo simulator (MOCASIN 2.0)
International Nuclear Information System (INIS)
Schwetman, H.; Burdick, S.
1988-01-01
Electron transport simulators are tools for studying electrical properties of semiconducting materials and devices. As demands for modeling more complex devices and new materials have emerged, so have demands for more processing power. This paper documents a project to convert an electron transport simulator (MOCASIN 2.0) to a parallel processing environment. In addition to describing the conversion, the paper presents PPL, a parallel programming version of C running on a Sequent multiprocessor system. In timing tests, models that simulated the movement of 2,000 particles for 100 time steps were executed on ten processors, with a parallel efficiency of over 97%
Directory of Open Access Journals (Sweden)
A. Marcello Anile
2002-01-01
Full Text Available To accurately describe non-stationary carrier transport in GaAs devices, it is necessary to use Monte Carlo methods or hydrodynamical (or energy transport models which incorporate population transfer between valleys.We present here simulations of Gunn oscillations in a GaAs diode based on two-valley hydrodynamical models: the classic Bløtekjær model and two recently developed moment expansion models. Scattering parameters within the models are obtained from homogeneous Monte Carlo simulations, and these are compared against expressions in the literature. Comparisons are made between our hydrodynamical results, existing work, and direct Monte Carlo simulations of the oscillator device.
Sensitivity of CO2 Simulation in a GCM to the Convective Transport Algorithms
Zhu, Z.; Pawson, S.; Collatz, G. J.; Gregg, W. W.; Kawa, S. R.; Baker, D.; Ott, L.
2014-01-01
Convection plays an important role in the transport of heat, moisture and trace gases. In this study, we simulated CO2 concentrations with an atmospheric general circulation model (GCM). Three different convective transport algorithms were used. One is a modified Arakawa-Shubert scheme that was native to the GCM; two others used in two off-line chemical transport models (CTMs) were added to the GCM here for comparison purposes. Advanced CO2 surfaced fluxes were used for the simulations. The results were compared to a large quantity of CO2 observation data. We find that the simulation results are sensitive to the convective transport algorithms. Overall, the three simulations are quite realistic and similar to each other in the remote marine regions, but are significantly different in some land regions with strong fluxes such as Amazon and Siberia during the convection seasons. Large biases against CO2 measurements are found in these regions in the control run, which uses the original GCM. The simulation with the simple diffusive algorithm is better. The difference of the two simulations is related to the very different convective transport speed.
Implementing a Neonatal Transport System With Simulation in Kosovo.
Bender, G Jesse; Kennally, Karen
2016-01-01
Post-war Kosovar health care systems have reduced gaps in maternal and newborn health care. Coordinated neonatal transport programs may further improve survival and morbidities. Transport care paradigms were tested using in situ (Kosovo) and ex situ (the United States) mobile immersive simulation. Patient demographics and outcomes were measured at the tertiary referral center. Four paired physician and nurse transport teams performed 7 simulated interfacility transports across Kosovo. In situ simulations revealed safety threats in facilities, ambulances, and team process. Ex situ observations reinforced roles and professionalism. For the first year after simulations, tertiary neonatal intensive care unit admissions were more premature (-2.4 weeks), smaller (-725 g), and out born (+12%). Mortality was higher (14.7% vs. 7.8%), hypothermia was lower (0.2% vs. 4.6%), and culture-positive sepsis was lower (15.7% vs. 42.9%). In situ augmented by ex situ simulation provided perspective and depth of understanding to implement a new care delivery paradigm. Simulations involving Kosovar health care providers across a network of facilities generated practical experience in nationwide neonatal transport, with temporal association to altered referral patterns at the tertiary care facility. Copyright © 2016 Air Medical Journal Associates. Published by Elsevier Inc. All rights reserved.
Direct Numerical Simulation Sediment Transport in Horizontal Channel
International Nuclear Information System (INIS)
Uhlmann, M.
2006-01-01
We numerically simulate turbulent flow in a horizontal plane channel over a bed of mobile particles. All scales of fluid motion are resolved without modeling and the phase interface is accurately represented. Our results indicate a possible scenario for the onset of erosion through collective motion induced by buffer-layer streaks. (Author) 27 refs
Simulation of Water Transport through a Lipid Membrane
Marrink, Siewert-Jan; Berendsen, Herman J.C.
1994-01-01
To obtain insight in the process of water permeation through a lipid membrane, we performed molecular dynamics simulations on a phospholipid (DPPC)/water system with atomic detail. Since the actual process of permeation is too slow to be studied directly, we deduced the permeation rate indirectly
GYRO Simulations of Core Momentum Transport in DIII-D and JET Plasmas
International Nuclear Information System (INIS)
Budny, R.V.; Candy, J.; Waltz, R.E.
2005-01-01
Momentum, energy, and particle transport in DIII-D and JET ELMy H-mode plasmas is simulated with GYRO and compared with measurements analyzed using TRANSP. The simulated transport depends sensitively on the nabla(T(sub)i) turbulence drive and the nabla(E(sub)r) turbulence suppression inputs. With their nominal values indicated by measurements, the simulations over-predict the momentum and energy transport in the DIII-D plasmas, and under-predict in the JET plasmas. Reducing |nabla(T(sub)i)| and increasing |nabla(E(sub)r)| by up to 15% leads to approximate agreement (within a factor of two) for the DIII-D cases. For the JET cases, increasing |nabla(T(sub)i)| or reducing |nabla(E(sub)r)| results in approximate agreement for the energy flow, but the ratio of the simulated energy and momentum flows remains higher than measurements by a factor of 2-4
Electrokinetic Particle Transport in Micro-Nanofluidics Direct Numerical Simulation Analysis
Qian, Shizhi
2012-01-01
Numerous applications of micro-/nanofluidics are related to particle transport in micro-/nanoscale channels, and electrokinetics has proved to be one of the most promising tools to manipulate particles in micro/nanofluidics. Therefore, a comprehensive understanding of electrokinetic particle transport in micro-/nanoscale channels is crucial to the development of micro/nano-fluidic devices. Electrokinetic Particle Transport in Micro-/Nanofluidics: Direct Numerical Simulation Analysis provides a fundamental understanding of electrokinetic particle transport in micro-/nanofluidics involving elect
The theory and simulation of relativistic electron beam transport in the ion-focused regime
International Nuclear Information System (INIS)
Swanekamp, S.B.; Holloway, J.P.; Kammash, T.; Gilgenbach, R.M.
1992-01-01
Several recent experiments involving relativistic electron beam (REB) transport in plasma channels show two density regimes for efficient transport; a low-density regime known as the ion-focused regime (IFR) and a high-pressure regime. The results obtained in this paper use three separate models to explain the dependency of REB transport efficiency on the plasma density in the IFR. Conditions for efficient beam transport are determined by examining equilibrium solutions of the Vlasov--Maxwell equations under conditions relevant to IFR transport. The dynamic force balance required for efficient IFR transport is studied using the particle-in-cell (PIC) method. These simulations provide new insight into the transient beam front physics as well as the dynamic approach to IFR equilibrium. Nonlinear solutions to the beam envelope are constructed to explain oscillations in the beam envelope observed in the PIC simulations but not contained in the Vlasov equilibrium analysis. A test particle analysis is also developed as a method to visualize equilibrium solutions of the Vlasov equation. This not only provides further insight into the transport mechanism but also illustrates the connections between the three theories used to describe IFR transport. Separately these models provide valuable information about transverse beam confinement; together they provide a clear physical understanding of REB transport in the IFR
Gyrokinetic Simulation of Global Turbulent Transport Properties in Tokamak Experiments
Energy Technology Data Exchange (ETDEWEB)
Wang, W.X.; Lin, Z.; Tang, W.M.; Lee, W.W.; Ethier, S.; Lewandowski, J.L.V.; Rewoldt, G.; Hahm, T.S.; Manickam, J.
2006-01-01
A general geometry gyro-kinetic model for particle simulation of plasma turbulence in tokamak experiments is described. It incorporates the comprehensive influence of noncircular cross section, realistic plasma profiles, plasma rotation, neoclassical (equilibrium) electric fields, and Coulomb collisions. An interesting result of global turbulence development in a shaped tokamak plasma is presented with regard to nonlinear turbulence spreading into the linearly stable region. The mutual interaction between turbulence and zonal flows in collisionless plasmas is studied with a focus on identifying possible nonlinear saturation mechanisms for zonal flows. A bursting temporal behavior with a period longer than the geodesic acoustic oscillation period is observed even in a collisionless system. Our simulation results suggest that the zonal flows can drive turbulence. However, this process is too weak to be an effective zonal flow saturation mechanism.
Mathematical models for gas transportation simulation and interactive graphics
Energy Technology Data Exchange (ETDEWEB)
Giannini, L.; Marinetti, A.
1988-01-01
This paper describes a simulation system particularly suitable for a wide range of applications: 1. short, medium and long term planning: 2. pipeline design; 3. modelling research; 4. dispatching planning; 5. training. The system may furthermore be used for the same purpose by both skilled and non-skilled personnel, operating in different ways. In view of this variety of outlooks regarding the system, an integrated software package was found to be necessary, in order to manage multiple simulations of different networks for varying applications. The mathematical model, which forms the basis of the system, uses the complete formulation of gasdynamics 1-D equations: the continuity equation, the momentum conservation equation and the energy conservation equation. These three equations form a system of quasi-linear partial differential equations which are resolved numerically. Multi-windowing techniques are used together with cooperative process techniques (organized as detached processes or hierarchical trees), in order to reduce response times.
Vortex-Transport Element Simulation of a Confined Mixing Layer
1988-11-01
Vol. 125, pp. 397-410. Browand, F. E., and Ho, C.-M. (1983) Journal de Mecanique theorique et Aunliauee Numero Special, pp. 99-120. Chorin, A. J...layers was initiated by Givi and Jou (1988) using a hybrid pseudo-spectral second order finite difference scheme. In all cases, the Reynolds number was...confinement. Therefore, they can provide accurate simulations for high Reynolds number, spatially growing flows. Moreover, vortex methods optimize the
Impact of porosity variation on diffusive transport: experimentation vs simulation
International Nuclear Information System (INIS)
Fatnassi, Ikram
2015-01-01
Reactions induced by the diffusion of reactants from different sources may alter rock confinement properties, and are therefore critical processes to assess short-term and long-term behaviour of rocks displaying a low permeability, such as argillites which are used as barriers in underground storage installation. In order to test transport-chemistry codes based on a continuous approach, the author of this research thesis reports the development and performance of simplest as possible experiments of sealing/dissolution diffusion, by using porous media of increasing complexity: compact sand, sintered glass, stoneware, chalk, until a material close to that envisaged within the frame of a storage like a Tournemire argillite. The principle of these experiments relies on the characterisation of the diffusive behaviour of an inert tracer within a porous medium submitted to dissolution reactions (attack of a carbonate matrix by an acid solution) and/or precipitation of mineral compounds (calcium oxalate, gypsum or barite) which results in an evolution of porosity and a modification of the diffusive transport of the studied tracer. At the end of the experiment, porous media and precipitates are characterised by SEM-EDS [fr
Using full-mission simulation for human factors research in air transport operations
Orlady, Harry W.; Hennessy, Robert W.; Obermayer, Richard; Vreuls, Donald; Murphy, Miles R.
1988-01-01
This study examined state-of-the-art mission oriented simulation and its use in human factors research. Guidelines were developed for doing full-mission human factors research on crew member behavior during simulated air transport operations. The existing literature was reviewed. However, interviews with experienced investigators provided the most useful information. The fundamental scientific and practical issues of behavioral research in a simulation environment are discussed. Guidelines are presented for planning, scenario development, and the execution of behavioral research using full-mission simulation in the context of air transport flight operations . Research is recommended to enhance the validity and productivity of full-mission research by: (1) validating the need for high-fidelity simulation of all major elements in the operational environment, (2) improving methods for conducting full-mission research, and (3) examining part-task research on specific problems through the use of vehicles which contain higher levels of abstraction (and lower fidelity) of the operational environment.
Application of artificial neural network and genetic algorithm in flow and transport simulations
Morshed, Jahangir; Kaluarachchi, Jagath J.
Artificial neural network (ANN) is considered to be a powerful tool for solving groundwater problems which require a large number of flow and contaminant transport (GFCT) simulations. Often, GFCT models are nonlinear, and they are difficult to solve using traditional numerical methods to simulate specific input-output responses. In order to avoid these difficulties, ANN may be used to simulate the GFCT responses explicitly. In this manuscript, recent research related to the application of ANN in simulating GFCT responses is critically reviewed, and six research areas are identified. In order to study these areas, a one-dimensional unsaturated flow and transport scenario was developed, and ANN was used to simulate the effects of specific GFCT parameters on overall results. Using these results, ANN concepts related to architecture, sampling, training, and multiple function approximations are studied, and ANN training using back-propagation algorithm (BPA) and genetic algorithm (GA) are compared. These results are summarized, and appropriate conclusions are made.
The simulation of the transport of aircraft emissions by a three-dimensional global model
Directory of Open Access Journals (Sweden)
G. J. M. Velders
1994-04-01
Full Text Available A three-dimensional off-line tracer transport model coupled to the ECMWF analyses has been used to study the transport of trace gases in the atmosphere. The model gives a reasonable description of their general transport in the atmosphere. The simulation of the transport of aircraft emissions (as NOx has been studied as well as the transport of passive tracers injected at different altitudes in the North Atlantic flight corridor. A large zonal variation in the NOx concentrations as well as large seasonal and yearly variations was found. The altitude of the flight corridor influences the amount of tracers transported into the troposphere and stratosphere to a great extent.
New electron multiple scattering distributions for Monte Carlo transport simulation
Energy Technology Data Exchange (ETDEWEB)
Chibani, Omar (Haut Commissariat a la Recherche (C.R.S.), 2 Boulevard Franz Fanon, Alger B.P. 1017, Alger-Gare (Algeria)); Patau, Jean Paul (Laboratoire de Biophysique et Biomathematiques, Faculte des Sciences Pharmaceutiques, Universite Paul Sabatier, 35 Chemin des Maraichers, 31062 Toulouse cedex (France))
1994-10-01
New forms of electron (positron) multiple scattering distributions are proposed. The first is intended for use in the conditions of validity of the Moliere theory. The second distribution takes place when the electron path is so short that only few elastic collisions occur. These distributions are adjustable formulas. The introduction of some parameters allows impositions of the correct value of the first moment. Only positive and analytic functions were used in constructing the present expressions. This makes sampling procedures easier. Systematic tests are presented and some Monte Carlo simulations, as benchmarks, are carried out. ((orig.))
Simulating subsurface flow and transport on ultrascale computers using PFLOTRAN
International Nuclear Information System (INIS)
Mills, Richard Tran; Lu, Chuan; Lichtner, Peter C; Hammond, Glenn E
2007-01-01
We describe PFLOTRAN, a recently developed code for modeling multi-phase, multi-component subsurface flow and reactive transport using massively parallel computers. PFLOTRAN is built on top of PETSc, the Portable, Extensible Toolkit for Scientific Computation. Leveraging PETSc has allowed us to develop-with a relatively modest investment in development effort-a code that exhibits excellent performance on the largest-scale supercomputers. Very significant enhancements to the code are planned during our SciDAC-2 project. Here we describe the current state of the code, present an example of its use on Jaguar, the Cray XT3/4 system at Oak Ridge National Laboratory consisting of 11706 dual-core Opteron processor nodes, and briefly outline our future plans for the code
Design of a transport calculation system for logging sondes simulation
International Nuclear Information System (INIS)
Marquez Damian, Jose Ignacio
2005-01-01
Analysis of available resources in earth crust is performed by different techniques, one of them is neutron logging. Design of sondes that are used to make such logging is supported by laboratory experiments as well as by numerical calculations.This work presents several calculation schemes, designed to simplify the task of whom has to planify such experiments or optimize parameters of this kind of sondes.These schemes use transport calculation codes, especially DaRT, TORT and MCNP, and cross section processing modules from SCALE system.Additionally a system for DaRT and TORT data postprocessing using OpenDX is presented.It allows scalar flux spatial distribution analysis, as wells as cross section condensation and reaction rates calculation
International Nuclear Information System (INIS)
McKay, E.D.; Johnson, T.M.; Reade, M.T.; Schwartz, F.W.
1982-12-01
This report presents 10 sample problems as examples of the use and features of the 2-dimensional deterministic-probabilistic contaminant transport (DPCT) computer program. DPCT provides solutions to the mass balance equation, known as the dispersion-convection equation, which represents mathematically the physiochemical and nuclear processes that are involved in the subsurface groundwater transport of a contaminant. Because DPCT has a stochastic component for the treatment of dispersion, it is inherently stable and free of the numerical dispersion that can occur with most other codes and produce unrealistic results
Simulation of chloride transport based description soil structure
International Nuclear Information System (INIS)
Mahmood-ul-Hassan, M.; Akhtar, M.S.; Gill, S.M.; Nabi, G.
2003-01-01
There is a need of environmental implications of rapid appearance of surface by applying chemical at depths below the vadose zone (tile line or shallow groundwater) for developing better insight into solute flow mechanism through the arable lands. Transport of chloride, a representative non-adsorbing solute, through a moderately structured silty clay loam soil (Gujranwala series, Typic Ustochrepts) and an un-structured sandy loam soil (Nabipur series, Typic Camborthid) was characterized and two existing models viz. convection dispersion equation (CDE) and preferential flow models were tested. The flux average of solute concentration in the outflow as a function of cumulative drainage was fitted to the models. The CDE fitted, relatively, better in the non-structured soil than in the moderately structured soil. Dispersivity value determined by CDE was very high for the structured soil which is physically not possible. The preferential flow model fitted well in the Gujranwala soil, but not in the Nabipur soil. The breakthrough characteristics i.e. drainage to peak concentration (Dp), symmetry coefficient (SC), skewness, and kurtosis were compared. Chloride breakthrough was earlier than expected based on piston flow. It indicated preferential flow in both the soils, yet, immediate appearance of the tracer in the Gujranwala soil demonstrated even larger magnitude of the preferential flow. Breakthrough curves' parameters indicated a large amount of the solute movement through the preferred pathways by passing the soil matrix in the Gujranwala soil. The study suggests that some soil structure parameters (size/shape and degree of aggregation) should be incorporated in the solute transport models.(author)
Thermal Transport in Fullerene Derivatives Using Molecular Dynamics Simulations
Chen, Liang; Wang, Xiaojia; Kumar, Satish
2015-08-01
In order to study the effects of alkyl chain on the thermal properties of fullerene derivatives, we perform molecular dynamics (MD) simulations to predict the thermal conductivity of fullerene (C60) and its derivative phenyl-C61-butyric acid methyl ester (PCBM). The results of non-equilibrium MD simulations show a length-dependent thermal conductivity for C60 but not for PCBM. The thermal conductivity of C60, obtained from the linear extrapolation of inverse conductivity vs. inverse length curve, is 0.2 W m-1 K-1 at room temperature, while the thermal conductivity of PCBM saturates at ~0.075 W m-1 K-1 around 20 nm. The different length-dependence behavior of thermal conductivity indicates that the long-wavelength and low-frequency phonons have large contribution to the thermal conduction in C60. The decrease in thermal conductivity of fullerene derivatives can be attributed to the reduction in group velocities, the decrease of the frequency range of acoustic phonons, and the strong scattering of low-frequency phonons with the alkyl chains due to the significant mismatch of vibrational density of states in low frequency regime between buckyball and alkyl chains in PCBM.
PATHWAY: a simulation model of radionuclide-transport through agricultural food chains
International Nuclear Information System (INIS)
Kirchner, T.B.; Whicker, F.W.; Otis, M.D.
1982-01-01
PATHWAY simulates the transport of radionuclides from fallout through an agricultural ecosystem. The agro-ecosystem is subdivided into several land management units, each of which is used either for grazing animals, for growing hay, or for growing food crops. The model simulates the transport of radionuclides by both discrete events and continuous, time-dependent processes. The discrete events include tillage of soil, harvest and storage of crops,and deposition of fallout. The continuous processes include the transport of radionuclides due to resuspension, weathering, rain splash, percolation, leaching, adsorption and desorption of radionuclides in the soil, root uptake, foliar absorption, growth and senescence of vegetation, and the ingestion assimilation, and excretion of radionuclides by animals. Preliminary validation studies indicate that the model dynamics and simulated values of radionuclide concentrations in several agricultural products agree well with measured values when the model is driven with site specific data on deposition from world-wide fallout
Modification of PRETOR Code to Be Applied to Transport Simulation in Stellarators
Energy Technology Data Exchange (ETDEWEB)
Fontanet, J.; Castejon, F.; Dies, J.; Fontdecaba, J.; Alejaldre, C.
2001-07-01
The 1.5 D transport code PRETOR, that has been previously used to simulate tokamak plasmas, has been modified to perform transport analysis in stellarator geometry. The main modifications that have been introduced in the code are related with the magnetic equilibrium and with the modelling of energy and particle transport. Therefore, PRETOR- Stellarator version has been achieved and the code is suitable to perform simulations on stellarator plasmas. As an example, PRETOR- Stellarator has been used in the transport analysis of several Heliac Flexible TJ-II shots, and the results are compared with those obtained using PROCTR code. These results are also compared with the obtained using the tokamak version of PRETOR to show the importance of the introduced changes. (Author) 18 refs.
Modification of PRETOR Code to Be Applied to Transport Simulation in Stellarators
International Nuclear Information System (INIS)
Fontanet, J.; Castejon, F.; Dies, J.; Fontdecaba, J.; Alejaldre, C.
2001-01-01
The 1.5 D transport code PRETOR, that has been previously used to simulate tokamak plasmas, has been modified to perform transport analysis in stellarator geometry. The main modifications that have been introduced in the code are related with the magnetic equilibrium and with the modelling of energy and particle transport. Therefore, PRETOR- Stellarator version has been achieved and the code is suitable to perform simulations on stellarator plasmas. As an example, PRETOR- Stellarator has been used in the transport analysis of several Heliac Flexible TJ-II shots, and the results are compared with those obtained using PROCTR code. These results are also compared with the obtained using the tokamak version of PRETOR to show the importance of the introduced changes. (Author) 18 refs
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
PhreeqcRM: A reaction module for transport simulators based on the geochemical model PHREEQC
Parkhurst, David L.; Wissmeier, Laurin
2015-09-01
PhreeqcRM is a geochemical reaction module designed specifically to perform equilibrium and kinetic reaction calculations for reactive transport simulators that use an operator-splitting approach. The basic function of the reaction module is to take component concentrations from the model cells of the transport simulator, run geochemical reactions, and return updated component concentrations to the transport simulator. If multicomponent diffusion is modeled (e.g., Nernst-Planck equation), then aqueous species concentrations can be used instead of component concentrations. The reaction capabilities are a complete implementation of the reaction capabilities of PHREEQC. In each cell, the reaction module maintains the composition of all of the reactants, which may include minerals, exchangers, surface complexers, gas phases, solid solutions, and user-defined kinetic reactants. PhreeqcRM assigns initial and boundary conditions for model cells based on standard PHREEQC input definitions (files or strings) of chemical compositions of solutions and reactants. Additional PhreeqcRM capabilities include methods to eliminate reaction calculations for inactive parts of a model domain, transfer concentrations and other model properties, and retrieve selected results. The module demonstrates good scalability for parallel processing by using multiprocessing with MPI (message passing interface) on distributed memory systems, and limited scalability using multithreading with OpenMP on shared memory systems. PhreeqcRM is written in C++, but interfaces allow methods to be called from C or Fortran. By using the PhreeqcRM reaction module, an existing multicomponent transport simulator can be extended to simulate a wide range of geochemical reactions. Results of the implementation of PhreeqcRM as the reaction engine for transport simulators PHAST and FEFLOW are shown by using an analytical solution and the reactive transport benchmark of MoMaS.
Simulation of Reactive Constituent Fate and Transport in Hydrologic Simulator GSSHA
National Research Council Canada - National Science Library
Downer, Charles W
2009-01-01
The purpose of this System-Wide Water Resources Program (SWWRP) technical note is to describe the new fate and transport routines in the Gridded Surface Subsurface Hydrologic Analysis (GSSHA) model...
International Nuclear Information System (INIS)
Wang Guozhong; Zhang Junjun; Xiong Jian
2010-01-01
MCAM (Monte Carlo Automatic Modeling program for particle transport simulation) was developed by FDS Team as a CAD based bi-directional interface program between general CAD systems and Monte Carlo particle transport simulation codes. The physics and material modeling and void space modeling functions were improved and the free form surfaces processing function was developed recently. The applications to the ITER (International Thermonuclear Experimental Reactor) building model and FFHR (Force Free Helical Reactor) model have demonstrated the feasibility, effectiveness and maturity of MCAM latest version for nuclear applications with complex geometry. (author)
Ionic diffusion in quartz studied by transport measurements, SIMS and atomistic simulations
International Nuclear Information System (INIS)
Sartbaeva, Asel; Wells, Stephen A; Redfern, Simon A T; Hinton, Richard W; Reed, Stephen J B
2005-01-01
Ionic diffusion in the quartz-β-eucryptite system is studied by DC transport measurements, SIMS and atomistic simulations. Transport data show a large transient increase in ionic current at the α-β phase transition of quartz (the Hedvall effect). The SIMS data indicate two diffusion processes, one involving rapid Li + motion and the other involving penetration of Al and Li atoms into quartz at the phase transition. Atomistic simulations explain why the fine microstructure of twin domain walls in quartz near the transition does not hinder Li + diffusion
Neutron transport simulation in high speed moving media using Geant4
Li, G.; Ciungu, B.; Harrisson, G.; Rogge, R. B.; Tun, Z.; van der Ende, B. M.; Zwiers, I.
2017-12-01
A method using Geant4 to simulate neutron transport in moving media is described. The method is implanted in the source code of the software since Geant4 does not intrinsically support a moving object. The simulation utilizes the existing physical model and data library in Geant4, combined with frame transformations to account for the effect of relative velocity between neutrons and the moving media. An example is presented involving a high speed rotating cylinder to verify this method and show the effect of moving media on neutron transport.
Numerical Simulation of the Anomalous Transport of High-Energy Cosmic Rays in Galactic Superbubble
Barghouty, A. F.; Price, E. M.; MeWaldt, R. A.
2013-01-01
A continuous-time random-walk (CTRW) model to simulate the transport and acceleration of high-energy cosmic rays in galactic superbubbles has recently been put forward (Barghouty & Schnee 2102). The new model has been developed to simulate and highlight signatures of anomalous transport on particles' evolution and their spectra in a multi-shock, collective acceleration context. The superbubble is idealized as a heterogeneous region of particle sources and sinks bounded by a random surface. This work concentrates on the effects of the bubble's assumed astrophysical characteristics (cf. geometry and roughness) on the particles' spectra.
Comparison of Edge and Internal Transport Barriers in Drift Wave Predictive Simulations
DEFF Research Database (Denmark)
Weiland, J.; Crombe, K.; Mantica, P.
2011-01-01
We have simulated the formation of an internal transport barrier on JET including a self-consistent treatment of ion and electron temperatures and poloidal and toroidal momentum. Similar simulations of edge transport barriers, including the L-H transition have also been made. However, here only p...... for the internal barrier. For the edge barrier the edge density was varied and it turned out that a lower edge density gave a stronger barrier. Electromagnetic and nonlocal effects were important for both types of barriers. [ABSTRACT FROM AUTHOR]......We have simulated the formation of an internal transport barrier on JET including a self-consistent treatment of ion and electron temperatures and poloidal and toroidal momentum. Similar simulations of edge transport barriers, including the L-H transition have also been made. However, here only...... polodal momentum and the temperatures were simulated. The internal barrier included an anomalous spinup of poloidal momentum similar to that in the experiment. Also the edge barrier was accompanied by a spinup of poloidal momentum. The experimental density (with no barrier) was used and kept fixed...
Gleckler, P. J.; Randall, D. A.; Boer, G.; Colman, R.; Dix, M.; Galin, V.; Helfand, M.; Kiehl, J.; Kitoh, A.; Lau, W.
1995-01-01
This paper summarizes the ocean surface net energy flux simulated by fifteen atmospheric general circulation models constrained by realistically-varying sea surface temperatures and sea ice as part of the Atmospheric Model Intercomparison Project. In general, the simulated energy fluxes are within the very large observational uncertainties. However, the annual mean oceanic meridional heat transport that would be required to balance the simulated surface fluxes is shown to be critically sensitive to the radiative effects of clouds, to the extent that even the sign of the Southern Hemisphere ocean heat transport can be affected by the errors in simulated cloud-radiation interactions. It is suggested that improved treatment of cloud radiative effects should help in the development of coupled atmosphere-ocean general circulation models.
Barajas-Solano, D. A.; Tartakovsky, A. M.
2017-12-01
We present a multiresolution method for the numerical simulation of flow and reactive transport in porous, heterogeneous media, based on the hybrid Multiscale Finite Volume (h-MsFV) algorithm. The h-MsFV algorithm allows us to couple high-resolution (fine scale) flow and transport models with lower resolution (coarse) models to locally refine both spatial resolution and transport models. The fine scale problem is decomposed into various "local'' problems solved independently in parallel and coordinated via a "global'' problem. This global problem is then coupled with the coarse model to strictly ensure domain-wide coarse-scale mass conservation. The proposed method provides an alternative to adaptive mesh refinement (AMR), due to its capacity to rapidly refine spatial resolution beyond what's possible with state-of-the-art AMR techniques, and the capability to locally swap transport models. We illustrate our method by applying it to groundwater flow and reactive transport of multiple species.
Simulation-Based Planning and Control of Transport Flows in Port Logistic Systems
Directory of Open Access Journals (Sweden)
Antonio Diogo Passos Lima
2015-01-01
Full Text Available In highly dynamic and uncertain transport conditions, transport transit time has to be continuously monitored so that the service level is ensured at a proper cost. The aim of this research is to propose and to test a procedure which allows an agile planning and control of transport flows in port logistic systems. The procedure couples an agent-based simulation and a queueing theory model. In this paper, the transport scheduling performed by an agent at the intermodal terminal was taken into consideration. The decision-making agent takes into account data which is acquired in remote points of the system. The obtained results indicate the relevance of continuously considering, for the transport planning and control, the expected transit time and further waiting times along port logistic systems.
Multi-scale modelling and numerical simulation of electronic kinetic transport
International Nuclear Information System (INIS)
Duclous, R.
2009-11-01
This research thesis which is at the interface between numerical analysis, plasma physics and applied mathematics, deals with the kinetic modelling and numerical simulations of the electron energy transport and deposition in laser-produced plasmas, having in view the processes of fuel assembly to temperature and density conditions necessary to ignite fusion reactions. After a brief review of the processes at play in the collisional kinetic theory of plasmas, with a focus on basic models and methods to implement, couple and validate them, the author focuses on the collective aspect related to the free-streaming electron transport equation in the non-relativistic limit as well as in the relativistic regime. He discusses the numerical development and analysis of the scheme for the Vlasov-Maxwell system, and the selection of a validation procedure and numerical tests. Then, he investigates more specific aspects of the collective transport: the multi-specie transport, submitted to phase-space discontinuities. Dealing with the multi-scale physics of electron transport with collision source terms, he validates the accuracy of a fast Monte Carlo multi-grid solver for the Fokker-Planck-Landau electron-electron collision operator. He reports realistic simulations for the kinetic electron transport in the frame of the shock ignition scheme, the development and validation of a reduced electron transport angular model. He finally explores the relative importance of the processes involving electron-electron collisions at high energy by means a multi-scale reduced model with relativistic Boltzmann terms
Blood oxygen transport in common map turtles during simulated hibernation.
Maginniss, Leigh A; Ekelund, Summer A; Ultsch, Gordon R
2004-01-01
We assessed the effects of cold and submergence on blood oxygen transport in common map turtles (Graptemys geographica). Winter animals were acclimated for 6-7 wk to one of three conditions at 3 degrees C: air breathing (AB-3 degrees C), normoxic submergence (NS-3 degrees C), and hypoxic (PO2=49 Torr) submergence (HS-3 degrees C). NS-3 degrees C turtles exhibited a respiratory alkalosis (pH 8.07; PCO2=7.9 Torr; [lactate]=2.2 mM) relative to AB-3 degrees C animals (pH 7.89; PCO2=13.4 Torr; [lactate]=1.1 mM). HS-3 degrees C animals experienced a profound metabolic acidosis (pH 7.30; PCO2=7.9 Torr; [lactate]=81 mM). NS-3 degrees C turtles exhibited an increased blood O2 capacity; however, isoelectric focusing revealed no seasonal changes in the isohemoglobin (isoHb) profile. Blood O2 affinity was significantly increased by cold acclimation; half-saturation pressures (P50's) for air-breathing turtles at 3 degrees and 22 degrees C were 6.5 and 18.8 Torr, respectively. P50's for winter animals submerged in normoxic and hypoxic water were 5.2 and 6.5 Torr, respectively. CO2 Bohr slopes (Delta logP50/Delta pH) were -0.15, -0.16, and -0.07 for AB-3 degrees C, NS-3 degrees C, and HS-3 degrees C turtles, respectively; the corresponding value for AB-22 degrees C was -0.37. The O2 equilibrium curve (O2EC) shape was similar for AB-3 degrees C and NS-3 degrees C turtles; Hill plot n coefficients ranged from 1.8 to 2.0. The O2EC shape for HS-3 degrees C turtles was anomalous, exhibiting high O2 affinity below P50 and a right-shifted segment above half-saturation. We suggest that increases in Hb-O2 affinity and O2 capacity enhance extrapulmonary O2 uptake by turtles overwintering in normoxic water. The anomalous O2EC shape and reduced CO2 Bohr effect of HS-3 degrees C turtles may also promote some aerobic metabolism in hypoxic water.
Noble Gas Surface Flux Simulations And Atmospheric Transport
Energy Technology Data Exchange (ETDEWEB)
Carrigan, Charles R. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Sun, Yunwei [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Simpson, Matthew D. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
2017-09-30
Signatures from underground nuclear explosions or UNEs are strongly influenced by the containment regime surrounding them. The degree of gas leakage from the detonation cavity to the surface obviously affects the magnitude of surface fluxes of radioxenon that might be detected during the course of a Comprehensive Test Ban Treaty On-Site Inspection. In turn, the magnitude of surface fluxes will influence the downwind detectability of the radioxenon atmospheric signature from the event. Less obvious is the influence that leakage rates have on the evolution of radioxenon isotopes in the cavity or the downwind radioisotopic measurements that might be made. The objective of this letter report is to summarize our attempt to better understand how containment conditions affect both the detection and interpretation of radioxenon signatures obtained from sampling at the ground surface near an event as well as at greater distances in the atmosphere. In the discussion that follows, we make no attempt to consider other sources of radioactive noble gases such as natural backgrounds or atmospheric contamination and, for simplicity, only focus on detonation-produced radioxenon gases. Summarizing our simulations, they show that the decay of radioxenon isotopes (e.g., Xe-133, Xe-131m, Xe-133m and Xe-135) and their migration to the surface following a UNE means that the possibility of detecting these gases exists within a window of opportunity. In some cases, seeps or venting of detonation gases may allow significant quantities to reach the surface and be released into the atmosphere immediately following a UNE. In other release scenarios – the ones we consider here – hours to days may be required for gases to reach the surface at detectable levels. These release models are most likely more characteristic of “fully contained” events that lack prompt venting, but which still leak gas slowly across the surface for periods of months.
A Global System for Transportation Simulation and Visualization in Emergency Evacuation Scenarios
Energy Technology Data Exchange (ETDEWEB)
Lu, Wei [ORNL; Liu, Cheng [ORNL; Thomas, Neil [ORNL; Bhaduri, Budhendra L [ORNL; Han, Lee [University of Tennessee, Knoxville (UTK)
2015-01-01
Simulation-based studies are frequently used for evacuation planning and decision making processes. Given the transportation systems complexity and data availability, most evacuation simulation models focus on certain geographic areas. With routine improvement of OpenStreetMap road networks and LandScanTM global population distribution data, we present WWEE, a uniform system for world-wide emergency evacuation simulations. WWEE uses unified data structure for simulation inputs. It also integrates a super-node trip distribution model as the default simulation parameter to improve the system computational performance. Two levels of visualization tools are implemented for evacuation performance analysis, including link-based macroscopic visualization and vehicle-based microscopic visualization. For left-hand and right-hand traffic patterns in different countries, the authors propose a mirror technique to experiment with both scenarios without significantly changing traffic simulation models. Ten cities in US, Europe, Middle East, and Asia are modeled for demonstration. With default traffic simulation models for fast and easy-to-use evacuation estimation and visualization, WWEE also retains the capability of interactive operation for users to adopt customized traffic simulation models. For the first time, WWEE provides a unified platform for global evacuation researchers to estimate and visualize their strategies performance of transportation systems under evacuation scenarios.
GPU accelerated simulations of 3D deterministic particle transport using discrete ordinates method
International Nuclear Information System (INIS)
Gong Chunye; Liu Jie; Chi Lihua; Huang Haowei; Fang Jingyue; Gong Zhenghu
2011-01-01
Graphics Processing Unit (GPU), originally developed for real-time, high-definition 3D graphics in computer games, now provides great faculty in solving scientific applications. The basis of particle transport simulation is the time-dependent, multi-group, inhomogeneous Boltzmann transport equation. The numerical solution to the Boltzmann equation involves the discrete ordinates (S n ) method and the procedure of source iteration. In this paper, we present a GPU accelerated simulation of one energy group time-independent deterministic discrete ordinates particle transport in 3D Cartesian geometry (Sweep3D). The performance of the GPU simulations are reported with the simulations of vacuum boundary condition. The discussion of the relative advantages and disadvantages of the GPU implementation, the simulation on multi GPUs, the programming effort and code portability are also reported. The results show that the overall performance speedup of one NVIDIA Tesla M2050 GPU ranges from 2.56 compared with one Intel Xeon X5670 chip to 8.14 compared with one Intel Core Q6600 chip for no flux fixup. The simulation with flux fixup on one M2050 is 1.23 times faster than on one X5670.
Eichner, Bernhard; Koller, Julian; Kammerlander, Johannes; Schöber, Johannes; Achleitner, Stefan
2017-04-01
As mountain streams are sources of both, water and sediment, they are strongly influencing the whole downstream river network. Besides large flood flow events, the continuous transport of sediments during the year is in the focus of this work. Since small mountain streams are usually not measured, spatial distributed hydrological models are used to assess the internal discharges triggering the sediment transport. In general model calibration will never be perfect and is focused on specific criteria such as mass balance or peak flow, etc. The remaining uncertainties influence the subsequent applications, where the simulation results are used. The presented work focuses on the question, how modelling uncertainties in hydrological modelling impact the subsequent simulation of sediment transport. The applied auto calibration by means of MonteCarlo Simulation optimizes the model parameters for different aspects (efficiency criteria) of the runoff time series. In this case, we investigated the impacts of different hydrological criteria on a subsequent bed load transport simulation in catchment of the Längentaler Bach, a small catchment in the Stubai Alps. The used hydrologic model HQSim is a physically based semi-distributed water balance model. Different hydrologic response units (HRU), which are characterized by elevation, orientation, vegetation, soil type and depth, drain with various delay into specified river reaches. The runoff results of the Monte-Carlo simulation are evaluated in comparison to runoff gauge, where water is collected by the Tiroler Wasserkraft AG (TIWAG). Using the Nash-Sutcliffe efficiency (NSE) on events and main runoff period (summer), the weighted root mean squared error (RMSE) on duration curve and a combination of different criteria, a set of best fit parametrization with varying runoff series was received as input for the bed load transport simulation. These simulations are performed with sedFlow, a tool especially developed for bed load
Molecular Simulation and Biochemical Studies Support an Elevator-type Transport Mechanism in EIIC.
Lee, Jumin; Ren, Zhenning; Zhou, Ming; Im, Wonpil
2017-06-06
Enzyme IIC (EIIC) is a membrane-embedded sugar transport protein that is part of the phosphoenolpyruvate-dependent phosphotransferases. Crystal structures of two members of the glucose EIIC superfamily, bcChbC in the inward-facing conformation and bcMalT in the outward-facing conformation, were previously solved. Comparing the two structures led us to the hypothesis that sugar translocation could be achieved by an elevator-type transport mechanism in which a transport domain binds to the substrate and, through rigid body motions, transports it across the membrane. To test this hypothesis and to obtain more accurate descriptions of alternate conformations of the two proteins, we first performed collective variable-based steered molecular dynamics (CVSMD) simulations starting with the two crystal structures embedded in model lipid bilayers, and steered their transport domain toward their own alternative conformation. Our simulations show that large rigid-body motions of the transport domain (55° in rotation and 8 Å in translation) lead to access of the substrate binding site to the alternate side of the membrane. H-bonding interactions between the sugar and the protein are intact, although the side chains of the binding-site residues were not restrained in the simulation. Pairs of residues in bcMalT that are far apart in the crystal structure become close to each other in the simulated model. Some of these pairs can be cross-linked by a mercury ion when mutated to cysteines, providing further support for the CVSMD-generated model. In addition, bcMalT binds to maltose with similar affinities before and after the cross-linking, suggesting that the binding site is preserved after the conformational change. In combination, these results support an elevator-type transport mechanism in EIIC. Copyright © 2017 Biophysical Society. Published by Elsevier Inc. All rights reserved.
International Nuclear Information System (INIS)
Hampton, L.V.; Spalaris, C.N.; Roy, P.
1980-04-01
Carbon transport data from a bimetallic sodium loop simulating the intermediate heat transport system of a Liquid Metal Fast Breeder Reactor are discussed. The results of bulk carbon analyses after 15,000 hours' exposure indicate a pattern of carburization of Type 304 stainless steel foils which is independent of loop sodium temperature. A model based on carbon activity gradients accounting for this behavior is proposed. Data also indicate that carburization of Type 304 stainless steel is a diffusion-controlled process; however, decarburization of the ferritic 2 1/4 Cr-1Mo steel is not. It is proposed that the decarburization of the ferritic steel is controlled by the dissolution of carbides in the steel matrix. The differences in the sodium decarburization behavior of electroslag remelted and vacuum-arc remelted 2 1/4 Cr-1Mo steel are also highlighted
Hoffmann, Lars; Rößler, Thomas; Griessbach, Sabine; Heng, Yi; Stein, Olaf
2017-04-01
Sulfur dioxide (SO2) emissions from strong volcanic eruptions are an important natural cause for climate variations. We applied our new Lagrangian transport model Massive-Parallel Trajectory Calculations (MPTRAC) to perform simulations for three case studies of volcanic eruption events. The case studies cover the eruptions of Grímsvötn, Iceland, Puyehue-Cordón Caulle, Chile, and Nabro, Eritrea, in May and June 2011. We used SO2 observations of the Atmospheric Infrared Sounder (AIRS/Aqua) and a backward trajectory approach to initialize the simulations. Besides validation of the new model, the main goal of our study was a comparison of simulations with different meteorological data products. We considered three reanalyses (ERA-Interim, MERRA, and NCAR/NCEP) and the European Centre for Medium-Range Weather Forecasts (ECMWF) operational analysis. Qualitatively, the SO2 distributions from the simulations compare well with the AIRS data, but also with Cloud-Aerosol Lidar with Orthogonal Polarization (CALIOP) and Michelson Interferometer for Passive Atmospheric Sounding (MIPAS) aerosol observations. Transport deviations and the critical success index (CSI) are analyzed to evaluate the simulations quantitatively. During the first 5 or 10 days after the eruptions we found the best performance for the ECMWF analysis (CSI range of 0.25 - 0.31), followed by ERA-Interim (0.25 - 0.29), MERRA (0.23 - 0.27), and NCAR/NCEP (0.21 - 0.23). High temporal and spatial resolution of the meteorological data does lead to improved performance of Lagrangian transport simulations of volcanic emissions in the upper troposphere and lower stratosphere. Reference: Hoffmann L., Rößler, T., Griessbach, S., Heng, Y., and Stein, O., Lagrangian transport simulations of volcanic sulfur dioxide emissions: impact of meteorological data products, J. Geophys. Res., 121(9), 4651-4673, doi:10.1002/2015JD023749, 2016.
Joyce, Brian A.; Wallender, Wesley W.; Mailapalli, Damodhara R.
2010-12-01
Dormant spray application of pesticides to almond and other stone fruit orchards is the main source of diazinon during the winter in California's central valley. Understanding the pesticide transport and the tradeoffs associated with the various management practices is greatly facilitated by the use of physically-based contaminant transport models. In this study, performance of Joyce's et al. (2008) pesticide transport model was evaluated using experimental data collected from two ground treatments such as resident vegetation and bare soil. The model simulation results obtained in calibration and validation process were analyzed for pesticide concentration and total load. The pesticide transport model accurately predicted the pesticide concentrations and total load in the runoff from bare field and was capable of simulating chemical responses to rainfall-runoff events. In case of resident vegetation, the model results exhibited a larger range of variation than was observed in the bare soil simulations due to increased model parameterization with the addition of foliage and thatch compartments. Furthermore, the model was applied to study the effect of runoff lag time, extent of crop cover, organic content of soil and post-application irrigation on the pesticide peak concentration and total load. Based on the model results, recommendations were suggested to growers prior to implementing certain management decisions to mitigate diazinon transport in the orchard's spray runoff.
A Concept Of Modification And Simulation Studies Of A Mechatronic Stair Transporter For The Disabled
Directory of Open Access Journals (Sweden)
Wudarczyk Sławomir
2015-12-01
Full Text Available A numerical model of existing stair climber with its passenger was built and its operation was analysed through simulations. A modification of the stair climber has been developed on a basis of the simulation studies. The modification depends on equipping the device with additional controllable mechanism the function of which is to change the position of the passenger’s centre of gravity. Comparative simulation studies were carried out for the standard version and the modified version of the stair transporter in a system for the dynamic.
Can a 'state of the art' chemistry transport model really simulate Anazonian tropospheric chemistry
Barkley, M.; Palmer, P.I.; Ganzeveld, L.N.
2011-01-01
We present an evaluation of a nested high-resolution Goddard Earth Observing System (GEOS)-Chem chemistry transport model simulation of tropospheric chemistry over tropical South America. The model has been constrained with two isoprene emission inventories: (1) the canopy-scale Model of Emissions
High-speed evaluation of track-structure Monte Carlo electron transport simulations.
Pasciak, A S; Ford, J R
2008-10-07
There are many instances where Monte Carlo simulation using the track-structure method for electron transport is necessary for the accurate analytical computation and estimation of dose and other tally data. Because of the large electron interaction cross-sections and highly anisotropic scattering behavior, the track-structure method requires an enormous amount of computation time. For microdosimetry, radiation biology and other applications involving small site and tally sizes, low electron energies or high-Z/low-Z material interfaces where the track-structure method is preferred, a computational device called a field-programmable gate array (FPGA) is capable of executing track-structure Monte Carlo electron-transport simulations as fast as or faster than a standard computer can complete an identical simulation using the condensed history (CH) technique. In this paper, data from FPGA-based track-structure electron-transport computations are presented for five test cases, from simple slab-style geometries to radiation biology applications involving electrons incident on endosteal bone surface cells. For the most complex test case presented, an FPGA is capable of evaluating track-structure electron-transport problems more than 500 times faster than a standard computer can perform the same track-structure simulation and with comparable accuracy.
Simulation of solute transport in a mountain pool-and-riffle stream: A transient storage model
Bencala, Kenneth E.; Walters, Roy A.
1983-01-01
The physical characteristics of mountain streams differ from the uniform and conceptually well- defined open channels for which the analysis of solute transport has been oriented in the past and is now well understood. These physical conditions significantly influence solute transport behavior, as demonstrated by a transient storage model simulation of solute transport in a very small (0.0125 m3s−1) mountain pool-and-riffle stream. The application is to a carefully controlled and intensively monitored chloride injection experiment. The data from the experiment are not explained by the standard convection-dispersion mechanisms alone. A transient storage model, which couples dead zones with the one-dimensional convection-dispersion equation, simulates the general characteristics of the solute transport behavior and a set of simulation parameters were determined that yield an adequate fit to the data. However, considerable uncertainty remains in determining physically realistic values of these parameters. The values of the simulation parameters used are compared to values used by other authors for other streams. The comparison supports, at least qualitatively, the determined parameter values.
Benes, Nieck Edwin; Verzijl, Richard; Verweij, H.
1999-01-01
A numerical scheme is presented for computer simulation of multicomponent gas transport possibly accompanied by reversible chemical reactions in a macroporous medium, based on the dusty gas model. Using analytical solutions for simple systems it is shown that the derivation of the scheme is
Monte Carlo particle simulation and finite-element techniques for tandem mirror transport
International Nuclear Information System (INIS)
Rognlien, T.D.; Cohen, B.I.; Matsuda, Y.; Stewart, J.J. Jr.
1985-12-01
A description is given of numerical methods used in the study of axial transport in tandem mirrors owing to Coulomb collisions and rf diffusion. The methods are Monte Carlo particle simulations and direct solution to the Fokker-Planck equations by finite-element expansion. 11 refs
Optimization and Simulation of Collaborative Networks for Sustainable Production and Transportation
DEFF Research Database (Denmark)
Liotta, Giacomo; Kaihara, Toshiya; Stecca, Giuseppe
2016-01-01
Complex and delocalized manufacturing industries require high levels of integration between production and transportation in order to effectively implement lean and agile operations. There are, however, limitations in research and applications simultaneously embodying further sustainability...... dimensions. This paper presents a methodological framework based on optimization and simulation to integrate aggregate optimized plans for production and multimodal transportation with detailed dynamic distribution plans affected by demand uncertainty. The objective function of the optimization model...... considers supply, production, transportation, and CO2 emission costs, as well as collaboration over the multimodal network. Bill-of-materials and capacity constraints are included. A feedback between simulation and optimization is used to plan requirements for materials and components. Computational...
Monte Carlo simulation of nonlinear reactive contaminant transport in unsaturated porous media
International Nuclear Information System (INIS)
Giacobbo, F.; Patelli, E.
2007-01-01
In the current proposed solutions of radioactive waste repositories, the protective function against the radionuclide water-driven transport back to the biosphere is to be provided by an integrated system of engineered and natural geologic barriers. The occurrence of several nonlinear interactions during the radionuclide migration process may render burdensome the classical analytical-numerical approaches. Moreover, the heterogeneity of the barriers' media forces approximations to the classical analytical-numerical models, thus reducing their fidelity to reality. In an attempt to overcome these difficulties, in the present paper we adopt a Monte Carlo simulation approach, previously developed on the basis of the Kolmogorov-Dmitriev theory of branching stochastic processes. The approach is here extended for describing transport through unsaturated porous media under transient flow conditions and in presence of nonlinear interchange phenomena between the liquid and solid phases. This generalization entails the determination of the functional dependence of the parameters of the proposed transport model from the water content and from the contaminant concentration, which change in space and time during the water infiltration process. The corresponding Monte Carlo simulation approach is verified with respect to a case of nonreactive transport under transient unsaturated flow and to a case of nonlinear reactive transport under stationary saturated flow. Numerical applications regarding linear and nonlinear reactive transport under transient unsaturated flow are reported
Simulation and modeling of the Gamble II self-pinched ion beam transport experiment
International Nuclear Information System (INIS)
Rose, D.V.; Ottinger, P.F.; Hinshelwood, D.D.
1999-01-01
Progress in numerical simulations and modeling of the self-pinched ion beam transport experiment at the Naval Research Laboratory (NRL) is reviewed. In the experiment, a 1.2-MeV, 100-kA proton beam enters a 1-m long, transport region filled with a low pressure gas (30--250 mTorr helium, or 1 Torr air). The time-dependent velocity distribution function of the injected ion beam is determined from an orbit code that uses a pinch-reflex ion diode model and the measured voltage and current from this diode on the Gamble II generator at NRL. This distribution function is used as the beam input condition for numerical simulations carried out using the hybrid particle-in-cell code IPROP. Results of the simulations will be described, and detailed comparisons will be made with various measurements, including line-integrated electron-density, proton-fluence, and beam radial-profile measurements. As observed in the experiment, the simulations show evidence of self-pinching for helium pressures between 35 and 80 mTorr. Simulations and measurements in 1 Torr air show ballistic transport. The relevance of these results to ion-driven inertial confinement fusion will be discussed
Simulation of perovskite solar cell with P3HT hole-transporting materials
Karimi, Elham; Ghorashi, Seyed Mohamad Bagher
2017-07-01
The performance (PCE) of perovskite solar cells was investigated using the simulation programs solar cell capacitance simulator and analysis of microelectronic and photonic structures-1-D. This paper entailed a study of the effects of hole density concentrations, defect density, thickness of perovskite active layers, P3HT hole-transporting material (HTM) layer thickness, hole mobility, working temperature, and varying illumination intensity on the PCE, of open-circuit voltage, fill factor, short-circuit current density, and the simulation of J-V curves solar cells for varying illumination intensity. Then, J-V characteristics and quantum efficiency were calculated for different thickness absorbers and HTM layers. The simulation results showed an optimal value for the absorber layer thickness and for the HTM layer. Also, a rise in the temperature had a strong effect on the perovskite solar cells PCE. These simulation results serve to provide several important guidelines for feasible fabrication of higher-PCE perovskite solar cells.
Fate and transport of phenol in a packed bed reactor containing simulated solid waste
International Nuclear Information System (INIS)
Saquing, Jovita M.; Knappe, Detlef R.U.; Barlaz, Morton A.
2012-01-01
Highlights: ► Anaerobic column experiments were conducted at 37 °C using a simulated waste mixture. ► Sorption and biodegradation model parameters were determined from batch tests. ► HYDRUS simulated well the fate and transport of phenol in a fully saturated waste column. ► The batch biodegradation rate and the rate obtained by inverse modeling differed by a factor of ∼2. ► Tracer tests showed the importance of hydrodynamic parameters to improve model estimates. - Abstract: An assessment of the risk to human health and the environment associated with the presence of organic contaminants (OCs) in landfills necessitates reliable predictive models. The overall objectives of this study were to (1) conduct column experiments to measure the fate and transport of an OC in a simulated solid waste mixture, (2) compare the results of column experiments to model predictions using HYDRUS-1D (version 4.13), a contaminant fate and transport model that can be parameterized to simulate the laboratory experimental system, and (3) determine model input parameters from independently conducted batch experiments. Experiments were conducted in which sorption only and sorption plus biodegradation influenced OC transport. HYDRUS-1D can reasonably simulate the fate and transport of phenol in an anaerobic and fully saturated waste column in which biodegradation and sorption are the prevailing fate processes. The agreement between model predictions and column data was imperfect (i.e., within a factor of two) for the sorption plus biodegradation test and the error almost certainly lies in the difficulty of measuring a biodegradation rate that is applicable to the column conditions. Nevertheless, a biodegradation rate estimate that is within a factor of two or even five may be adequate in the context of a landfill, given the extended retention time and the fact that leachate release will be controlled by the infiltration rate which can be minimized by engineering controls.
Chi, Yujie; Tian, Zhen; Jia, Xun
2016-08-07
Monte Carlo (MC) particle transport simulation on a graphics-processing unit (GPU) platform has been extensively studied recently due to the efficiency advantage achieved via massive parallelization. Almost all of the existing GPU-based MC packages were developed for voxelized geometry. This limited application scope of these packages. The purpose of this paper is to develop a module to model parametric geometry and integrate it in GPU-based MC simulations. In our module, each continuous region was defined by its bounding surfaces that were parameterized by quadratic functions. Particle navigation functions in this geometry were developed. The module was incorporated to two previously developed GPU-based MC packages and was tested in two example problems: (1) low energy photon transport simulation in a brachytherapy case with a shielded cylinder applicator and (2) MeV coupled photon/electron transport simulation in a phantom containing several inserts of different shapes. In both cases, the calculated dose distributions agreed well with those calculated in the corresponding voxelized geometry. The averaged dose differences were 1.03% and 0.29%, respectively. We also used the developed package to perform simulations of a Varian VS 2000 brachytherapy source and generated a phase-space file. The computation time under the parameterized geometry depended on the memory location storing the geometry data. When the data was stored in GPU's shared memory, the highest computational speed was achieved. Incorporation of parameterized geometry yielded a computation time that was ~3 times of that in the corresponding voxelized geometry. We also developed a strategy to use an auxiliary index array to reduce frequency of geometry calculations and hence improve efficiency. With this strategy, the computational time ranged in 1.75-2.03 times of the voxelized geometry for coupled photon/electron transport depending on the voxel dimension of the auxiliary index array, and in 0
Directory of Open Access Journals (Sweden)
Xiaosheng Lin
2016-03-01
Full Text Available Riparian buffers can influence water quality in downstream lakes or rivers by buffering non-point source pollution in upstream agricultural fields. With increasing nitrogen (N pollution in small agricultural watersheds, a major function of riparian buffers is to retain N in the soil. A series of field experiments were conducted to monitor pollutant transport in riparian buffers of small watersheds, while numerical model-based analysis is scarce. In this study, we set up a field experiment to monitor the retention rates of total N in different widths of buffer strips and used a finite element model (HYDRUS 2D/3D to simulate the total N transport in the riparian buffer of an agricultural non-point source polluted area in the Liaohe River basin. The field experiment retention rates for total N were 19.4%, 26.6%, 29.5%, and 42.9% in 1,3,4, and 6m-wide buffer strips, respectively. Throughout the simulation period, the concentration of total N of the 1mwide buffer strip reached a maximum of 1.27 mg/cm3 at 30 min, decreasing before leveling off. The concentration of total N about the 3mwide buffer strip consistently increased, with a maximum of 1.05 mg/cm3 observed at 60 min. Under rainfall infiltration, the buffer strips of different widths showed a retention effect on total N transport, and the optimum effect was simulated in the 6mwide buffer strip. A comparison between measured and simulated data revealed that finite element simulation could simulate N transport in the soil of riparian buffer strips.
SU-E-T-558: Monte Carlo Photon Transport Simulations On GPU with Quadric Geometry
International Nuclear Information System (INIS)
Chi, Y; Tian, Z; Jiang, S; Jia, X
2015-01-01
Purpose: Monte Carlo simulation on GPU has experienced rapid advancements over the past a few years and tremendous accelerations have been achieved. Yet existing packages were developed only in voxelized geometry. In some applications, e.g. radioactive seed modeling, simulations in more complicated geometry are needed. This abstract reports our initial efforts towards developing a quadric geometry module aiming at expanding the application scope of GPU-based MC simulations. Methods: We defined the simulation geometry consisting of a number of homogeneous bodies, each specified by its material composition and limiting surfaces characterized by quadric functions. A tree data structure was utilized to define geometric relationship between different bodies. We modified our GPU-based photon MC transport package to incorporate this geometry. Specifically, geometry parameters were loaded into GPU’s shared memory for fast access. Geometry functions were rewritten to enable the identification of the body that contains the current particle location via a fast searching algorithm based on the tree data structure. Results: We tested our package in an example problem of HDR-brachytherapy dose calculation for shielded cylinder. The dose under the quadric geometry and that under the voxelized geometry agreed in 94.2% of total voxels within 20% isodose line based on a statistical t-test (95% confidence level), where the reference dose was defined to be the one at 0.5cm away from the cylinder surface. It took 243sec to transport 100million source photons under this quadric geometry on an NVidia Titan GPU card. Compared with simulation time of 99.6sec in the voxelized geometry, including quadric geometry reduced efficiency due to the complicated geometry-related computations. Conclusion: Our GPU-based MC package has been extended to support photon transport simulation in quadric geometry. Satisfactory accuracy was observed with a reduced efficiency. Developments for charged
Railway optimal network simulation for the development of regional transport-logistics system
Directory of Open Access Journals (Sweden)
Mikhail Borisovich Petrov
2013-12-01
Full Text Available The dependence of logistics on mineral fuel is a stable tendency of regions development, though when making strategic plans of logistics in the regions, it is necessary to provide the alternative possibilities of power-supply sources change together with population density, transport infrastructure peculiarities, and demographic changes forecast. On the example of timber processing complex of the Sverdlovsk region, the authors suggest the algorithm of decision of the optimal logistics infrastructure allocation. The problem of regional railway network organization at the stage of slow transition from the prolonged stagnation to the new development is carried out. The transport networks’ configurations of countries on the Pacific Rim, which successfully developed nowadays, are analyzed. The authors offer some results of regional transport network simulation on the basis of artificial intelligence method. These methods let to solve the task with incomplete data. The ways of the transport network improvement in the Sverdlovsk region are offered.
Transportation system modeling and simulation in support of logistics and operations
International Nuclear Information System (INIS)
Yoshimura, R.H.; Kjeldgaard, E.A.; Turnquist, M.A.; List, G.F.
1997-12-01
Effective management of DOE's transportation operations requires better data than are currently available, a more integrated management structure for making transportation decisions, and decision support tools to provide needed analysis capabilities. This paper describes a vision of an advanced logistics management system for DOE, and the rationale for developing improved modeling and simulation capability as an integral part of that system. The authors illustrate useful types of models through four examples, addressing issues of transportation package allocation, fleet sizing, routing/scheduling, and emergency responder location. The overall vision for the advanced logistics management system, and the specific examples of potential capabilities, provide the basis for a conclusion that such a system would meet a critical DOE need in the area of radioactive material and waste transportation
Transportation system modeling and simulation in support of logistics and operations
International Nuclear Information System (INIS)
Yoshimura, R.H.; Kjeldgaard, E.A.; Turnquist, M.A.; List, G.F.
1998-01-01
Effective management of DOE's transportation operations requires better data than are currently available, a more integrated management structure for making transportation decisions, and decision support tools to provide needed analysis capabilities. This paper describes a vision of an advanced logistics management system for DOE, and the rationale for developing improved modeling and simulation capability as an integral part of that system. We illustrate useful types of models through four examples, addressing issues of transportation package allocation, fleet sizing, routing/Scheduling, and emergency responder location. The overall vision for the advanced logistics management system, and the specific examples of potential capabilities, provide the basis for a conclusion that such a system would meet a critical DOE need in the area of radioactive material and waste transportation. (authors)
Timetable-based simulation method for choice set generation in large-scale public transport networks
DEFF Research Database (Denmark)
Rasmussen, Thomas Kjær; Anderson, Marie Karen; Nielsen, Otto Anker
2016-01-01
The composition and size of the choice sets are a key for the correct estimation of and prediction by route choice models. While existing literature has posed a great deal of attention towards the generation of path choice sets for private transport problems, the same does not apply to public...... transport problems. This study proposes a timetable-based simulation method for generating path choice sets in a multimodal public transport network. Moreover, this study illustrates the feasibility of its implementation by applying the method to reproduce 5131 real-life trips in the Greater Copenhagen Area...... and to assess the choice set quality in a complex multimodal transport network. Results illustrate the applicability of the algorithm and the relevance of the utility specification chosen for the reproduction of real-life path choices. Moreover, results show that the level of stochasticity used in choice set...
Rans-Based Numerical Simulation of Wave-Induced Sheet-Flow Transport of Graded Sediments
DEFF Research Database (Denmark)
Fuhrman, David R.; Caliskan, Ugur
An existing one-dimensional vertical (1DV) turbulence-closure flow model, coupled with sediment transport capabilities, is extended to incorporate graded sediment mixtures. The hydrodynamic model solves the horizontal component of the incompressible Reynolds-averaged Navier–Stokes (RANS) equations...... coupled with k–ω turbulence closure. In addition to standard bed and suspended load descriptions, the sediment transport model incorporates so-called high-concentration effects (turbulence damping and hindered settling velocities). The sediment transport model treats the bed and suspended load......, and then translated to a common level, which conveniently enables use of a single computational grid for the simulation of suspended sediments. Parametric study shows that these effects combine to help alleviate an otherwise systematic tendency towards over- and under- predicted transport rates for fine and coarse...
Simulation of reactive geochemical transport in groundwater using a semi-analytical screening model
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.
Gyrokinetic Particle Simulation of Turbulent Transport in Burning Plasmas (GPS - TTBP) Final Report
Energy Technology Data Exchange (ETDEWEB)
Chame, Jacqueline
2011-05-27
The goal of this project is the development of the Gyrokinetic Toroidal Code (GTC) Framework and its applications to problems related to the physics of turbulence and turbulent transport in tokamaks,. The project involves physics studies, code development, noise effect mitigation, supporting computer science efforts, diagnostics and advanced visualizations, verification and validation. Its main scientific themes are mesoscale dynamics and non-locality effects on transport, the physics of secondary structures such as zonal flows, and strongly coherent wave-particle interaction phenomena at magnetic precession resonances. Special emphasis is placed on the implications of these themes for rho-star and current scalings and for the turbulent transport of momentum. GTC-TTBP also explores applications to electron thermal transport, particle transport; ITB formation and cross-cuts such as edge-core coupling, interaction of energetic particles with turbulence and neoclassical tearing mode trigger dynamics. Code development focuses on major initiatives in the development of full-f formulations and the capacity to simulate flux-driven transport. In addition to the full-f -formulation, the project includes the development of numerical collision models and methods for coarse graining in phase space. Verification is pursued by linear stability study comparisons with the FULL and HD7 codes and by benchmarking with the GKV, GYSELA and other gyrokinetic simulation codes. Validation of gyrokinetic models of ion and electron thermal transport is pursed by systematic stressing comparisons with fluctuation and transport data from the DIII-D and NSTX tokamaks. The physics and code development research programs are supported by complementary efforts in computer sciences, high performance computing, and data management.
Simulation of business processes of processing and distribution of orders in transportation
Directory of Open Access Journals (Sweden)
Ольга Ігорівна Проніна
2017-06-01
Full Text Available Analyzing modern passenger transportation in Ukraine, we can conclude that with the increasing number of urban population the necessity to develop passenger traffic, as well as to improve the quality of transport services is increasing too. The paper examines the three existing models of private passenger transportation (taxi: a model with the use of dispatching service, without dispatching service model and a mixed model. An algorithm of getting an order, processing it, and its implementation according to the given model has been considered. Several arrangements schemes that characterize the operation of the system have been shown in the work as well. The interrelation of the client making an order and the driver who receives the order and executes it has been represented, the server being a connecting link between the customer and the driver and regulating the system as a whole. Business process of private passenger transportation without dispatching service was simulated. Basing on the simulation results it was proposed to supplement the model of private transportation by the making advice system, as well as improving the car selection algorithm. Advice system provides the optimum choice of the car, taking into account a lot of factors. And it will also make it possible to use more efficiently the specific additional services provided by the drivers. Due to the optimization of the order handling process it becomes possible to increase the capacity of the drivers thus increasing their profits. Passenger transportation without the use of dispatching service has some weak points and they were identified. Application of the system will improve transport structure in modern conditions, and improve the transportation basing on modern operating system
COMSOL-PHREEQC: a tool for high performance numerical simulation of reactive transport phenomena
International Nuclear Information System (INIS)
Nardi, Albert; Vries, Luis Manuel de; Trinchero, Paolo; Idiart, Andres; Molinero, Jorge
2012-01-01
Document available in extended abstract form only. Comsol Multiphysics (COMSOL, from now on) is a powerful Finite Element software environment for the modelling and simulation of a large number of physics-based systems. The user can apply variables, expressions or numbers directly to solid and fluid domains, boundaries, edges and points, independently of the computational mesh. COMSOL then internally compiles a set of equations representing the entire model. The availability of extremely powerful pre and post processors makes COMSOL a numerical platform well known and extensively used in many branches of sciences and engineering. On the other hand, PHREEQC is a freely available computer program for simulating chemical reactions and transport processes in aqueous systems. It is perhaps the most widely used geochemical code in the scientific community and is openly distributed. The program is based on equilibrium chemistry of aqueous solutions interacting with minerals, gases, solid solutions, exchangers, and sorption surfaces, but also includes the capability to model kinetic reactions with rate equations that are user-specified in a very flexible way by means of Basic statements directly written in the input file. Here we present COMSOL-PHREEQC, a software interface able to communicate and couple these two powerful simulators by means of a Java interface. The methodology is based on Sequential Non Iterative Approach (SNIA), where PHREEQC is compiled as a dynamic subroutine (iPhreeqc) that is called by the interface to solve the geochemical system at every element of the finite element mesh of COMSOL. The numerical tool has been extensively verified by comparison with computed results of 1D, 2D and 3D benchmark examples solved with other reactive transport simulators. COMSOL-PHREEQC is parallelized so that CPU time can be highly optimized in multi-core processors or clusters. Then, fully 3D detailed reactive transport problems can be readily simulated by means of
A Test of Sensitivity to Convective Transport in a Global Atmospheric CO2 Simulation
Bian, H.; Kawa, S. R.; Chin, M.; Pawson, S.; Zhu, Z.; Rasch, P.; Wu, S.
2006-01-01
Two approximations to convective transport have been implemented in an offline chemistry transport model (CTM) to explore the impact on calculated atmospheric CO2 distributions. GlobalCO2 in the year 2000 is simulated using theCTM driven by assimilated meteorological fields from the NASA s Goddard Earth Observation System Data Assimilation System, Version 4 (GEOS-4). The model simulates atmospheric CO2 by adopting the same CO2 emission inventory and dynamical modules as described in Kawa et al. (convective transport scheme denoted as Conv1). Conv1 approximates the convective transport by using the bulk convective mass fluxes to redistribute trace gases. The alternate approximation, Conv2, partitions fluxes into updraft and downdraft, as well as into entrainment and detrainment, and has potential to yield a more realistic simulation of vertical redistribution through deep convection. Replacing Conv1 by Conv2 results in an overestimate of CO2 over biospheric sink regions. The largest discrepancies result in a CO2 difference of about 7.8 ppm in the July NH boreal forest, which is about 30% of the CO2 seasonality for that area. These differences are compared to those produced by emission scenario variations constrained by the framework of Intergovernmental Panel on Climate Change (IPCC) to account for possible land use change and residual terrestrial CO2 sink. It is shown that the overestimated CO2 driven by Conv2 can be offset by introducing these supplemental emissions.
Stovern, Michael; Felix, Omar; Csavina, Janae; Rine, Kyle P.; Russell, MacKenzie R.; Jones, Robert M.; King, Matt; Betterton, Eric A.; Sáez, A. Eduardo
2014-09-01
Mining operations are potential sources of airborne particulate metal and metalloid contaminants through both direct smelter emissions and wind erosion of mine tailings. The warmer, drier conditions predicted for the Southwestern US by climate models may make contaminated atmospheric dust and aerosols increasingly important, due to potential deleterious effects on human health and ecology. Dust emissions and dispersion of dust and aerosol from the Iron King Mine tailings in Dewey-Humboldt, Arizona, a Superfund site, are currently being investigated through in situ field measurements and computational fluid dynamics modeling. These tailings are heavily contaminated with lead and arsenic. Using a computational fluid dynamics model, we model dust transport from the mine tailings to the surrounding region. The model includes gaseous plume dispersion to simulate the transport of the fine aerosols, while individual particle transport is used to track the trajectories of larger particles and to monitor their deposition locations. In order to improve the accuracy of the dust transport simulations, both regional topographical features and local weather patterns have been incorporated into the model simulations. Results show that local topography and wind velocity profiles are the major factors that control deposition.
Finite element simulation of moisture movement and solute transport in a large caisson
International Nuclear Information System (INIS)
Huyakorn, P.S.; Jones, B.G.; Parker, J.C.; Wadsworth, T.D.; White, H.O. Jr.
1987-01-01
The results of the solute transport experiments performed on compacted, crushed Bandelier Tuff in caisson B of the experimental cluster described by DePoorter (1981) are simulated. Both one- and three-dimensional simulations of solute transport have been performed using two selected finite element codes. Results of bromide and iodide tracer experiments conducted during near-steady flow conditions have been analyzed for pulse additions made on December 6, 1984, and followed over a period of up to 60 days. In addition, a pulse addition of nonconservative strontium tracer on September 28, 1984, during questionably steady flow conditions has been analyzed over a period of 240 days. One-dimensional finite element flow and transport simulations were carried out assuming the porous medium to be homogeneous and the injection source uniformly distributed. To evaluate effects of the nonuniform source distribution and also to investigate effects of inhomogeneous porous medium properties, three dimensional finite element analyses of transport were carried out. Implications of the three-dimensional effects for the design and analysis of future tracer studies are discussed
Energy Technology Data Exchange (ETDEWEB)
Carleson, T.E.; Drown, D.C.; Hart, R.E.; Peterson, M.E.
1987-09-01
The Department of Chemical Engineering at the University of Idaho conducted research on the transport and resuspension of a simulated high-level nuclear waste slurry. In the United States, the reference process for treating both defense and civilian HLLW is vitrification using the liquid-fed ceramic melter process. The non-Newtonian behavior of the slurry complicates the evaluation of the transport and resuspension characteristics of the slurry. The resuspension of a simulated (nonradioactive) melter feed slurry was evaluated using a slurry designated as WV-205. The simulated slurry was developed for the West Valley Demonstration Project and was used during a pilot-scale ceramic melter (PSCM) experiment conducted at PNL in July 1985 (PSCM-21). This study involved determining the transport characteristics of a fully suspended slurry and the resuspension characteristics of settled solids in a pilot-scale pipe loop. The goal was to predict the transport and resuspension of a full-scale system based on rheological data for a specific slurry. The rheological behavior of the slurry was evaluated using a concentric cylinder rotational viscometer, a capillary tube viscometer, and the pilot-scale pipe loop. The results obtained from the three approaches were compared. 40 refs., 74 figs., 15 tabs.
International Nuclear Information System (INIS)
Carleson, T.E.; Drown, D.C.; Hart, R.E.; Peterson, M.E.
1987-09-01
The Department of Chemical Engineering at the University of Idaho conducted research on the transport and resuspension of a simulated high-level nuclear waste slurry. In the United States, the reference process for treating both defense and civilian HLLW is vitrification using the liquid-fed ceramic melter process. The non-Newtonian behavior of the slurry complicates the evaluation of the transport and resuspension characteristics of the slurry. The resuspension of a simulated (nonradioactive) melter feed slurry was evaluated using a slurry designated as WV-205. The simulated slurry was developed for the West Valley Demonstration Project and was used during a pilot-scale ceramic melter (PSCM) experiment conducted at PNL in July 1985 (PSCM-21). This study involved determining the transport characteristics of a fully suspended slurry and the resuspension characteristics of settled solids in a pilot-scale pipe loop. The goal was to predict the transport and resuspension of a full-scale system based on rheological data for a specific slurry. The rheological behavior of the slurry was evaluated using a concentric cylinder rotational viscometer, a capillary tube viscometer, and the pilot-scale pipe loop. The results obtained from the three approaches were compared. 40 refs., 74 figs., 15 tabs
Zhang, Kai; Wang, Feng-hui; Lu, Yong-jun
2018-01-01
It is necessary to understand and predict the behavior of continuous nanoflow, especially inside the nanochannel with uneven wettability. Because the properties of fluid confined in the nanochannel are different from the macroscopic fluid, molecular level understanding is critical for future applications. In this work, a series of molecular dynamics simulations were executed to investigate the effect of the wettability gradient on the continuous nanofluid. In the simulations, different osmotic pressures were applied to make the water transport through different nanochannels. Simulation data was analyzed to obtain water flow rate, shear viscosity, capillary force, density distributions along the height directions of channel and apparent friction factor. Results show that the uneven wettability has a significant effect on the transportation of confined water only under the proper applied osmotic pressure and the height of channel. Under the appropriate conditions, the uneven wettability has a promotion on the transportation of water when it is at the exit of channel. When the uneven wettability locates in the entrance and middle of the channel, the uneven wettability will hinder the transportation of water. Especially, it is worth mentioning that there is a special phenomenon when the height of the nanochannel becomes 0.8 nm. Depending on the applied osmotic pressure, the uneven wettability has a double-sided effect on the confined fluid inside the channel with H = 0.8 nm. Our work may contribute to the design of nanochannels.
International Nuclear Information System (INIS)
Kanaroglou, P.; Maoh, H.; Woudsma, C.; Marshall, S.
2008-01-01
Extreme weather events resulting from climate change will have a significant impact of the performance of the Canadian transportation system. This presentation described a simulation tool designed to investigate the potential ramifications of future climate change on transportation and the economy. The CLIMATE-C tool was designed to simulate future weather scenarios for the years 2020 and 2050 using weather parameters obtained from a global general circulation model. The model accounted for linkages between weather, transportation, and economic systems. A random utility-based multi-regional input-output model was used to predict inter-regional trade flows by truck and rail in Canada. Simulated weather scenarios were used to describe predicted changes in demographic, social, economic, technological and environmental developments to 2100. Various changes in population and economic growth were considered. Six additional scenarios were formulated to consider moderate and high rainfall events, moderate, high and extreme snowfall, and cold temperatures. Results of the preliminary analysis indicated that the model is sensitive to changes in weather events. Future research is needed to evaluate future weather scenarios and analyze weather-transport data in order to quantify travel speed reduction parameters. tabs., figs.
Energy Technology Data Exchange (ETDEWEB)
Ploeger, Felix
2011-07-06
The chemical and dynamical processes in the tropical tropopause layer (TTL) control the amount of radiatively active species like water vapour and ozone in the stratosphere, and hence turn out to be crucial for atmospheric trends and climate change. Chemistry transport models and chemistry climate models are suitable tools to understand these processes. But model results are subject to uncertainties arising from the parametrization of model physics. In this thesis the sensitivity of model predictions to the choice of the vertical transport representation will be analysed. Therefore, backtrajectories are calculated in the TTL, based on different diabatic and kinematic transport representations using ERA-Interim and operational ECMWF data. For diabatic transport on potential temperature levels, the vertical velocity is deduced from the ERA-Interim diabatic heat budget. For kinematic transport on pressure levels, the vertical wind is used as vertical velocity. It is found that all terms in the diabatic heat budget are necessary to cause transport from the troposphere to the stratosphere. In particular, clear-sky heating rates alone miss very important processes. Many characteristics of transport in the TTL turn out to depend very sensitively on the choice of the vertical transport representation. Timescales for tropical troposphere-to-stratosphere transport vary between one and three months, with respect to the chosen representation. Moreover, for diabatic transport ascent is found throughout the upper TTL, whereas for kinematic transport regions of mean subsidence occur, particularly above the maritime continent. To investigate the sensitivity of simulated trace gas distributions in the TTL to the transport representation, a conceptual approach is presented to predict water vapour and ozone concentrations from backtrajectories, based on instantaneous freeze-drying and photochemical ozone production. It turns out that ozone predictions and vertical dispersion of the
Parkhurst, David L.; Kipp, Kenneth L.; Engesgaard, Peter; Charlton, Scott R.
2004-01-01
The computer program PHAST simulates multi-component, reactive solute transport in three-dimensional saturated ground-water flow systems. PHAST is a versatile ground-water flow and solute-transport simulator with capabilities to model a wide range of equilibrium and kinetic geochemical reactions. The flow and transport calculations are based on a modified version of HST3D that is restricted to constant fluid density and constant temperature. The geochemical reactions are simulated with the geochemical model PHREEQC, which is embedded in PHAST. PHAST is applicable to the study of natural and contaminated ground-water systems at a variety of scales ranging from laboratory experiments to local and regional field scales. PHAST can be used in studies of migration of nutrients, inorganic and organic contaminants, and radionuclides; in projects such as aquifer storage and recovery or engineered remediation; and in investigations of the natural rock-water interactions in aquifers. PHAST is not appropriate for unsaturated-zone flow, multiphase flow, density-dependent flow, or waters with high ionic strengths. A variety of boundary conditions are available in PHAST to simulate flow and transport, including specified-head, flux, and leaky conditions, as well as the special cases of rivers and wells. Chemical reactions in PHAST include (1) homogeneous equilibria using an ion-association thermodynamic model; (2) heterogeneous equilibria between the aqueous solution and minerals, gases, surface complexation sites, ion exchange sites, and solid solutions; and (3) kinetic reactions with rates that are a function of solution composition. The aqueous model (elements, chemical reactions, and equilibrium constants), minerals, gases, exchangers, surfaces, and rate expressions may be defined or modified by the user. A number of options are available to save results of simulations to output files. The data may be saved in three formats: a format suitable for viewing with a text editor; a
Simulating nanoparticle transport in 3D geometries with MNM3D
Bianco, Carlo; Tosco, Tiziana; Sethi, Rajandrea
2017-04-01
The application of NP transport to real cases, such as the design of a field-scale injection or the prediction of the long term fate of nanoparticles (NPs) in the environment, requires the support of mathematical tools to effectively assess the expected NP mobility at the field scale. In general, micro- and nanoparticle transport in porous media is controlled by particle-particle and particle-porous media interactions, which are in turn affected by flow velocity and pore water chemistry. During the injection, a strong perturbation of the flow field is induced around the well, and the NP transport is mainly controlled by the consequent sharp variation of pore-water velocity. Conversely, when the injection is stopped, the particles are transported solely due to the natural flow, and the influence of groundwater geochemistry (ionic strength, IS, in particular) on the particle behaviour becomes predominant. Pore-water velocity and IS are therefore important parameters influencing particle transport in groundwater, and have to be taken into account by the numerical codes used to simulate NP transport. Several analytical and numerical tools have been developed in recent years to model the transport of colloidal particles in simplified geometry and boundary conditions. For instance, the numerical tool MNMs was developed by the authors of this work to simulate colloidal transport in 1D Cartesian and radial coordinates. Only few simulation tools are instead available for 3D colloid transport, and none of them implements direct correlations accounting for variations of groundwater IS and flow velocity. In this work a new modelling tool, MNM3D (Micro and Nanoparticle transport Model in 3D geometries), is proposed for the simulation of injection and transport of nanoparticle suspensions in generic complex scenarios. MNM3D implements a new formulation to account for the simultaneous dependency of the attachment and detachment kinetic coefficients on groundwater IS and velocity
Srna-Monte Carlo codes for proton transport simulation in combined and voxelized geometries
International Nuclear Information System (INIS)
Ilic, R.D.; Lalic, D.; Stankovic, S.J.
2002-01-01
This paper describes new Monte Carlo codes for proton transport simulations in complex geometrical forms and in materials of different composition. The SRNA codes were developed for three dimensional (3D) dose distribution calculation in proton therapy and dosimetry. The model of these codes is based on the theory of proton multiple scattering and a simple model of compound nucleus decay. The developed package consists of two codes: SRNA-2KG and SRNA-VOX. The first code simulates proton transport in combined geometry that can be described by planes and second order surfaces. The second one uses the voxelized geometry of material zones and is specifically adopted for the application of patient computer tomography data. Transition probabilities for both codes are given by the SRNADAT program. In this paper, we will present the models and algorithms of our programs, as well as the results of the numerical experiments we have carried out applying them, along with the results of proton transport simulation obtained through the PETRA and GEANT programs. The simulation of the proton beam characterization by means of the Multi-Layer Faraday Cup and spatial distribution of positron emitters obtained by our program indicate the imminent application of Monte Carlo techniques in clinical practice. (author)
Benchmark test of drift-kinetic and gyrokinetic codes through neoclassical transport simulations
International Nuclear Information System (INIS)
Satake, S.; Sugama, H.; Watanabe, T.-H.; Idomura, Yasuhiro
2009-09-01
Two simulation codes that solve the drift-kinetic or gyrokinetic equation in toroidal plasmas are benchmarked by comparing the simulation results of neoclassical transport. The two codes are the drift-kinetic δf Monte Carlo code (FORTEC-3D) and the gyrokinetic full- f Vlasov code (GT5D), both of which solve radially-global, five-dimensional kinetic equation with including the linear Fokker-Planck collision operator. In a tokamak configuration, neoclassical radial heat flux and the force balance relation, which relates the parallel mean flow with radial electric field and temperature gradient, are compared between these two codes, and their results are also compared with the local neoclassical transport theory. It is found that the simulation results of the two codes coincide very well in a wide rage of plasma collisionality parameter ν * = 0.01 - 10 and also agree with the theoretical estimations. The time evolution of radial electric field and particle flux, and the radial profile of the geodesic acoustic mode frequency also coincide very well. These facts guarantee the capability of GT5D to simulate plasma turbulence transport with including proper neoclassical effects of collisional diffusion and equilibrium radial electric field. (author)
Srna - Monte Carlo codes for proton transport simulation in combined and voxelized geometries
Directory of Open Access Journals (Sweden)
Ilić Radovan D.
2002-01-01
Full Text Available This paper describes new Monte Carlo codes for proton transport simulations in complex geometrical forms and in materials of different composition. The SRNA codes were developed for three dimensional (3D dose distribution calculation in proton therapy and dosimetry. The model of these codes is based on the theory of proton multiple scattering and a simple model of compound nucleus decay. The developed package consists of two codes: SRNA-2KG and SRNA-VOX. The first code simulates proton transport in combined geometry that can be described by planes and second order surfaces. The second one uses the voxelized geometry of material zones and is specifically adopted for the application of patient computer tomography data. Transition probabilities for both codes are given by the SRNADAT program. In this paper, we will present the models and algorithms of our programs, as well as the results of the numerical experiments we have carried out applying them, along with the results of proton transport simulation obtained through the PETRA and GEANT programs. The simulation of the proton beam characterization by means of the Multi-Layer Faraday Cup and spatial distribution of positron emitters obtained by our program indicate the imminent application of Monte Carlo techniques in clinical practice.
Final Report for the "Fusion Application for Core-Edge Transport Simulations (FACETS)"
Energy Technology Data Exchange (ETDEWEB)
Cary, John R; Kruger, Scott
2014-10-02
The FACETS project over its lifetime developed the first self-consistent core-edge coupled capabilities, a new transport solver for modeling core transport in tokamak cores, developed a new code for modeling wall physics over long time scales, and significantly improved the capabilities and performance of legacy components, UEDGE, NUBEAM, GLF23, GYRO, and BOUT++. These improved capabilities leveraged the team’s expertise in applied mathematics (solvers and algorithms) and computer science (performance improvements and language interoperability). The project pioneered new methods for tackling the complexity of simulating the concomitant complexity of tokamak experiments.
Thermodynamic and transport properties of nitrogen fluid: Molecular theory and computer simulations
Eskandari Nasrabad, A.; Laghaei, R.
2018-04-01
Computer simulations and various theories are applied to compute the thermodynamic and transport properties of nitrogen fluid. To model the nitrogen interaction, an existing potential in the literature is modified to obtain a close agreement between the simulation results and experimental data for the orthobaric densities. We use the Generic van der Waals theory to calculate the mean free volume and apply the results within the modified Cohen-Turnbull relation to obtain the self-diffusion coefficient. Compared to experimental data, excellent results are obtained via computer simulations for the orthobaric densities, the vapor pressure, the equation of state, and the shear viscosity. We analyze the results of the theory and computer simulations for the various thermophysical properties.
Sensitivity analysis of the titan hybrid deterministic transport code for SPECT simulation
International Nuclear Information System (INIS)
Royston, Katherine K.; Haghighat, Alireza
2011-01-01
Single photon emission computed tomography (SPECT) has been traditionally simulated using Monte Carlo methods. The TITAN code is a hybrid deterministic transport code that has recently been applied to the simulation of a SPECT myocardial perfusion study. For modeling SPECT, the TITAN code uses a discrete ordinates method in the phantom region and a combined simplified ray-tracing algorithm with a fictitious angular quadrature technique to simulate the collimator and generate projection images. In this paper, we compare the results of an experiment with a physical phantom with predictions from the MCNP5 and TITAN codes. While the results of the two codes are in good agreement, they differ from the experimental data by ∼ 21%. In order to understand these large differences, we conduct a sensitivity study by examining the effect of different parameters including heart size, collimator position, collimator simulation parameter, and number of energy groups. (author)
Energy Technology Data Exchange (ETDEWEB)
Fahey, Mark R. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Candy, Jeff [General Atomics, San Diego, CA (United States)
2013-11-07
This project initiated the development of TGYRO - a steady-state Gyrokinetic transport code (SSGKT) that integrates micro-scale GYRO turbulence simulations into a framework for practical multi-scale simulation of conventional tokamaks as well as future reactors. Using a lightweight master transport code, multiple independent (each massively parallel) gyrokinetic simulations are coordinated. The capability to evolve profiles using the TGLF model was also added to TGYRO and represents a more typical use-case for TGYRO. The goal of the project was to develop a steady-state Gyrokinetic transport code (SSGKT) that integrates micro-scale gyrokinetic turbulence simulations into a framework for practical multi-scale simulation of a burning plasma core ? the International Thermonuclear Experimental Reactor (ITER) in particular. This multi-scale simulation capability will be used to predict the performance (the fusion energy gain, Q) given the H-mode pedestal temperature and density. At present, projections of this type rely on transport models like GLF23, which are based on rather approximate fits to the results of linear and nonlinear simulations. Our goal is to make these performance projections with precise nonlinear gyrokinetic simulations. The method of approach is to use a lightweight master transport code to coordinate multiple independent (each massively parallel) gyrokinetic simulations using the GYRO code. This project targets the practical multi-scale simulation of a reactor core plasma in order to predict the core temperature and density profiles given the H-mode pedestal temperature and density. A master transport code will provide feedback to O(16) independent gyrokinetic simulations (each massively parallel). A successful feedback scheme offers a novel approach to predictive modeling of an important national and international problem. Success in this area of fusion simulations will allow US scientists to direct the research path of ITER over the next two
Penelope-2006: a code system for Monte Carlo simulation of electron and photon transport
International Nuclear Information System (INIS)
2006-01-01
The computer code system PENELOPE (version 2006) performs Monte Carlo simulation of coupled electron-photon transport in arbitrary materials for a wide energy range, from a few hundred eV to about 1 GeV. Photon transport is simulated by means of the standard, detailed simulation scheme. Electron and positron histories are generated on the basis of a mixed procedure, which combines detailed simulation of hard events with condensed simulation of soft interactions. A geometry package called PENGEOM permits the generation of random electron-photon showers in material systems consisting of homogeneous bodies limited by quadric surfaces, i.e. planes, spheres, cylinders, etc. This report is intended not only to serve as a manual of the PENELOPE code system, but also to provide the user with the necessary information to understand the details of the Monte Carlo algorithm. These proceedings contain the corresponding manual and teaching notes of the PENELOPE-2006 workshop and training course, held on 4-7 July 2006 in Barcelona, Spain. (author)
Simulation of neutron transport process, photons and charged particles within the Monte Carlo method
International Nuclear Information System (INIS)
Androsenko, A.A.; Androsenko, P.A.; Artamonov, S.N.; Bolonkina, G.V.; Lomtev, V.L.; Pupko, S.V.
1991-01-01
Description is given to the program system BRAND designed for the accurate solution of non-stationary transport equation of neutrons, photons and charged particles in the conditions of real three-dimensional geometry. An extensive set of local and non-local estimates provides an opportunity of calculating a great set of linear functionals normally being of interest in the calculation of reactors, radiation protection and experiment simulation. The process of particle interaction with substance is simulated on the basis of individual non-group data on each isotope of the composition. 24 refs
International Nuclear Information System (INIS)
Onishi, Y.; Arnold, E.M.; Serne, R.J.; Cowan, C.E.; Thompson, F.L.; Mayer, D.W.
1979-01-01
Various pathways exist for exposure of humans and biota to radioactive materials released from nuclear facilities. Hydrologic transport (liquid pathway) is one element in the evaluation of the total radiation dose to man. Mathematical models supported by well-planned field data collection programs can be useful tools in assessing the hydrologic transport and ultimate fate of radionuclides. Radionuclides with high distribution coefficients or radionuclides in surface waters with high suspended sediment concentrations are, to a great extent, adsorbed by river and marine sediments. Thus, otherwise dilute contaminants are concentrated. Contaminated sediments may be deposited on the river and ocean beds creating a significant pathway to man. Contaminated bed sediment in turn may become a long-term source of pollution through desorption and resuspension. In order to assess migration and accumulation of radionuclides in surface waters, mathematical models must correctly simulate essential mechanisms of radionuclide transport. The objectives of this study were: (1) to conduct a critical review of (a) radionuclide transport models as well as sediment transport and representative water quality models in rivers, estuaries, oceans, lakes, and reservoirs, and (b) adsorption and desorption mechanisms of radionuclides with sediments in surface waters; (2) to synthesize a mathematical model capable of predicting short- and long-term transport and accumulation of radionuclides in marine environments
Modeling of Quasi-ballistic transport in multi-gate MOSFET for circuit simulations
International Nuclear Information System (INIS)
Martinie, Sebastien
2009-01-01
Today, the MOSFET transistor reaches deca-nanometer dimensions for which the effects of ballistic transport can no longer be neglected. The challenge is therefore to be able to introduce (quasi-)ballistic transport in the modeling of new devices and evaluates its impact at the circuit level. In this context, our work focuses on the introduction of (quasi-)ballistic transport in compact model of multi-gate transistor for the simulation of circuit elements. Firstly, the McKelvey's method applied to MOSFET has been used to synthesize existing works on analytical modeling of ballistic / quasi-ballistic transport. Then, we built a macroscopic model called 'quasi-ballistic mobility' (starting from pioneering work of Rhew et al), following the comparison between the moment method and the McKelvey method to describe (quasi-)ballistic transport in TCAD environment. Secondly, results from this first model have led us to build our (quasi-)ballistic current by adapting or creating new approaches to take into account various effects of nano-scale devices: short-channel effects, quantum confinement and scattering mechanisms. Finally, our work investigates the impact of the transport properties on the performances of circuit operation. (author)
Matin, Rastin; Hernandez, Anier; Misztal, Marek; Mathiesen, Joachim
2015-04-01
Many hydrodynamic phenomena ranging from flows at micron scale in porous media, large Reynolds numbers flows, non-Newtonian and multiphase flows have been simulated on computers using the lattice Boltzmann (LB) method. By solving the Lattice Boltzmann Equation on unstructured meshes in three dimensions, we have developed methods to efficiently model the fluid flow in real rock samples. We use this model to study the spatio-temporal statistics of the velocity field inside three-dimensional real geometries and investigate its relation to the, in general, anomalous transport of passive tracers for a wide range of Peclet and Reynolds numbers. We extend this model by free-energy based method, which allows us to simulate binary systems with large-density ratios in a thermodynamically consistent way and track the interface explicitly. In this presentation we will present our recent results on both anomalous transport and multiphase segregation.
International Nuclear Information System (INIS)
Apisit, Patchimpattapong; Alireza, Haghighat; Shedlock, D.
2003-01-01
An expert system for generating an effective mesh distribution for the SN particle transport simulation has been developed. This expert system consists of two main parts: 1) an algorithm for generating an effective mesh distribution in a serial environment, and 2) an algorithm for inference of an effective domain decomposition strategy for parallel computing. For the first part, the algorithm prepares an effective mesh distribution considering problem physics and the spatial differencing scheme. For the second part, the algorithm determines a parallel-performance-index (PPI), which is defined as the ratio of the granularity to the degree-of-coupling. The parallel-performance-index provides expected performance of an algorithm depending on computing environment and resources. A large index indicates a high granularity algorithm with relatively low coupling among processors. This expert system has been successfully tested within the PENTRAN (Parallel Environment Neutral-Particle Transport) code system for simulating real-life shielding problems. (authors)
PATH: a lumped-element beam-transport simulation program with space charge
International Nuclear Information System (INIS)
Farrell, J.A.
1983-01-01
PATH is a group of computer programs for simulating charged-particle beam-transport systems. It was developed for evaluating the effects of some aberrations without a time-consuming integration of trajectories through the system. The beam-transport portion of PATH is derived from the well-known program, DECAY TURTLE. PATH contains all features available in DECAY TURTLE (including the input format) plus additional features such as a more flexible random-ray generator, longitudinal phase space, some additional beamline elements, and space-charge routines. One of the programs also provides a simulation of an Alvarez linear accelerator. The programs, originally written for a CDC 7600 computer system, also are available on a VAX-VMS system. All of the programs are interactive with input prompting for ease of use
Directory of Open Access Journals (Sweden)
Coman Marin-Marian
2017-09-01
Full Text Available The urban transportation system is characterized by the urban roads development and growth of road traffic, which leads, most of the time, to a series of congestions in the vehicles traffic. Consequently, due to a high time duration spent on the road traffic, the travel time from a location to another one could be very upsetting for any car drivers, or embarrassing for emergency services and vehicle convoys that carry goods or sensitive items. Those are mainly reasons for using simulation modeling to analyze and optimize the travel time of the road traffic actors in the an urban transportation system. This paper focuses on optimization vehicles flow in a crowded area of Sibiu city, by using agent-based modeling concept and AnyLogic simulation modeling software.
Tokamak electron heat transport by direct numerical simulation of small scale turbulence
International Nuclear Information System (INIS)
Labit, B.
2002-10-01
In a fusion machine, understanding plasma turbulence, which causes a degradation of the measured energy confinement time, would constitute a major progress in this field. In tokamaks, the measured ion and electron thermal conductivities are of comparable magnitude. The possible sources of turbulence are the temperature and density gradients occurring in a fusion plasma. Whereas the heat losses in the ion channel are reasonably well understood, the origin of the electron losses is more uncertain. In addition to the radial velocity associated to the fluctuations of the electric field, electrons are more affected than ions by the magnetic field fluctuations. In experiments, the confinement time can be conveniently expressed in terms of dimensionless parameters. Although still somewhat too imprecise, these scaling laws exhibit strong dependencies on the normalized pressure β or the normalized Larmor radius, ρ * . The present thesis assesses whether a tridimensional, electromagnetic, nonlinear fluid model of plasma turbulence driven by a specific instability can reproduce the dependence of the experimental electron heat losses on the dimensionless parameters β and ρ * . The investigated interchange instability is the Electron Temperature Gradient driven one (ETG). The model is built by using the set of Braginskii equations. The developed simulation code is global in the sense that a fixed heat flux is imposed at the inner boundary, leaving the gradients free to evolve. From the nonlinear simulations, we have put in light three characteristics for the ETG turbulence: the turbulent transport is essentially electrostatic; the potential and pressure fluctuations form radially elongated cells called streamers; the transport level is very low compared to the experimental values. The thermal transport dependence study has shown a very small role of the normalized pressure, which is in contradiction with the Ohkama's formula. On the other hand, the crucial role of the
Shultz, Christopher D.; Bailey, Ryan T.; Gates, Timothy K.; Heesemann, Brent E.; Morway, Eric D.
2018-01-01
Elevated levels of selenium (Se) in aqueous environments can harm aquatic life and endanger livestock and human health. Although Se occurs naturally in the rocks and soils of many alluvial aquifers, mining and agricultural activities can increase its rate of mobilization and transport to surface waters. Attention is given here to regions where nonpoint source return flows from irrigated lands carry pollutant loads to aquifers and streams, contributing to concentrations that violate regulatory and performance standards. Of particular concern is the heightened level and mobilization of Se influenced by nitrate (NO3), a harmful pollutant in its own right. We present a numerical model that simulates the reactive transport of Se and nitrogen (N) species in a coupled groundwater-surface water system. Building upon a conceptual model that incorporates the major processes affecting Se and NO3 transport in an irrigated watershed, the model links the finite-difference models MODFLOW, UZF-RT3D, and OTIS, to simulate flow and reactive transport of multiple chemical species in both the aquifer and a stream network, with mass exchange between the two. The capability of the new model is showcased by calibration, testing, and application to a 500 km2 region in Colorado’s Lower Arkansas River Valley using a rich data set gathered over a 10-yr period. Simulation of spatial and temporal distributions of Se concentration reveals conditions that exceed standards in groundwater for approximately 20% of the area. For the Arkansas River, standards are exceeded by 290%–450%. Simulation indicates that river concentrations of NO3 alone are near the current interim standard for the total of all dissolved N species. These results indicate the need for future use of the developed model to investigate the prospects for land and water best management practices to decrease pollutant levels.
Shultz, Christopher D.; Bailey, Ryan T.; Gates, Timothy K.; Heesemann, Brent E.; Morway, Eric D.
2018-05-01
Elevated levels of selenium (Se) in aqueous environments can harm aquatic life and endanger livestock and human health. Although Se occurs naturally in the rocks and soils of many alluvial aquifers, mining and agricultural activities can increase its rate of mobilization and transport to surface waters. Attention is given here to regions where nonpoint source return flows from irrigated lands carry pollutant loads to aquifers and streams, contributing to concentrations that violate regulatory and performance standards. Of particular concern is the heightened level and mobilization of Se influenced by nitrate (NO3), a harmful pollutant in its own right. We present a numerical model that simulates the reactive transport of Se and nitrogen (N) species in a coupled groundwater-surface water system. Building upon a conceptual model that incorporates the major processes affecting Se and NO3 transport in an irrigated watershed, the model links the finite-difference models MODFLOW, UZF-RT3D, and OTIS, to simulate flow and reactive transport of multiple chemical species in both the aquifer and a stream network, with mass exchange between the two. The capability of the new model is showcased by calibration, testing, and application to a 500 km2 region in Colorado's Lower Arkansas River Valley using a rich data set gathered over a 10-yr period. Simulation of spatial and temporal distributions of Se concentration reveals conditions that exceed standards in groundwater for approximately 20% of the area. For the Arkansas River, standards are exceeded by 290%-450%. Simulation indicates that river concentrations of NO3 alone are near the current interim standard for the total of all dissolved N species. These results indicate the need for future use of the developed model to investigate the prospects for land and water best management practices to decrease pollutant levels.
Simulation of W dust transport in the KSTAR tokamak, comparison with fast camera data
Directory of Open Access Journals (Sweden)
A. Autricque
2017-08-01
Full Text Available In this paper, dust transport in tokamak plasmas is studied through both experimental and modeling aspects. Image processing routines allowing dust tracking on CCD camera videos are presented. The DUMPRO (DUst Movie PROcessing code features a dust detection method and a trajectory reconstruction algorithm. In addition, a dust transport code named DUMBO (DUst Migration in a plasma BOundary is briefly described. It has been developed at CEA in order to simulate dust grains transport in tokamaks and to evaluate the contribution of dust to the impurity inventory of the plasma. Like other dust transport codes, DUMBO integrates the Orbital Motion Limited (OML approach for dust/plasma interactions modeling. OML gives direct expressions for plasma ions and electrons currents, forces and heat fluxes on a dust grain. The equation of motion is solved, giving access to the dust trajectory. An attempt of model validation is made through comparison of simulated and measured trajectories on the 2015 KSTAR dust injection experiment, where W dust grains were successfully injected in the plasma using a gun-type injector. The trajectories of the injected particles, estimated using the DUMPRO routines applied on videos from the fast CCD camera in KSTAR, show two distinct general dust behaviors, due to different dust sizes. Simulations were made with DUMBO to match the measurements. Plasma parameters were estimated using different diagnostics during the dust injection experiment plasma discharge. The experimental trajectories show longer lifetimes than the simulated ones. This can be due to the substitution of a boiling/sublimation point to the usual vaporization/sublimation cooling, OML limitations (eventual potential barriers in the vicinity of a dust grain are neglected and/or to the lack of a vapor shielding model in DUMBO.
Simulation of the tunnelling transport in ferromagnetic GaAs/ZnO heterojunctions
Energy Technology Data Exchange (ETDEWEB)
Comesana, E; Aldegunde, M; Garcia-Loureiro, A J [Department de Electronica e Computacion, Universidade de Santiago de Compostela, 15782 Spain (Spain); Gehring, G A, E-mail: enrique.comesana@usc.e [Department of Physics and Astronomy, University of Sheffield, Sheffield S3 7RH (United Kingdom)
2010-07-01
In this work we have implemented a numerical simulator and analytical model to study the dependence of the tunnelling current on the polarization ratio of the carrier spin for a degenerate and ferromagnetic heterojunction. We have applied these models to study the behaviour of a magnetically doped GaAs/ZnO PN junction and the current transport in a PN heterojunction where the polarization of the spin of the charge carriers is also a control variable.
Baräo, Fernando; Nakagawa, Masayuki; Távora, Luis; Vaz, Pedro
2001-01-01
This book focusses on the state of the art of Monte Carlo methods in radiation physics and particle transport simulation and applications, the latter involving in particular, the use and development of electron--gamma, neutron--gamma and hadronic codes. Besides the basic theory and the methods employed, special attention is paid to algorithm development for modeling, and the analysis of experiments and measurements in a variety of fields ranging from particle to medical physics.
The simulation of L-H transition in tokamak plasma using MMM95 transport model
International Nuclear Information System (INIS)
Intharat, P; Poolyarat, N; Chatthong, B; Onjun, T; Picha, R
2015-01-01
BALDUR integrative predictive modelling code together with a Multimode (MMM95) anomalous transport model is used to simulate the evolution profiles, including plasma current, temperature, density and energy in a tokamak reactor. It is found that a self - transition from low confinement mode (L-mode) to high confinement mode (H-mode) regimes can be achieved once a sufficient auxiliary heating applied to the plasma is reached. The result agrees with experimental observations from various tokamaks. A strong reduction of turbulent transport near the edge of plasma is also observed, which is related to the formation of steep radial electric field near the edge regime. From transport analysis, it appears that the resistive ballooning mode is the dominant term near the plasma edge regime, which is significantly reduced during the transition. (paper)
RANS-based simulation of turbulent wave boundary layer and sheet-flow sediment transport processes
DEFF Research Database (Denmark)
Fuhrman, David R.; Schløer, Signe; Sterner, Johanna
2013-01-01
with bed and suspended load descriptions, the latter based on an unsteady turbulent-diffusion equation, for simulation of sheet-flow sediment transport processes. In addition to standard features common within such RANS-based approaches, the present model includes: (1) hindered settling velocities at high...... of a number of local factors important within cross-shore wave boundary layer and sediment transport dynamics. The hydrodynamic model is validated for both hydraulically smooth and rough conditions, based on wave friction factor diagrams and boundary layer streaming profiles, with the results in excellent...... agreement with experimental and/or previous numerical work. The sediment transport model is likewise validated against oscillatory tunnel experiments involving both velocity-skewed and acceleration-skewed flows, as well as against measurements beneath real progressive waves.Model capabilities are exploited...
Energy Technology Data Exchange (ETDEWEB)
Mueller, Bernhard
2009-05-07
In this thesis, we have presented the first multi-dimensional models of core-collapse supernovae that combine a detailed, up-to-date treatment of neutrino transport, the equation of state, and - in particular - general relativistic gravity. Building on the well-tested neutrino transport code VERTEX and the GR hydrodynamics code CoCoNuT, we developed and implemented a relativistic generalization of a ray-by-ray-plus method for energy-dependent neutrino transport. The result of these effort, the VERTEX-CoCoNuT code, also incorporates a number of improved numerical techniques that have not been used in the code components VERTEX and CoCoNuT before. In order to validate the VERTEX-CoCoNuT code, we conducted several test simulations in spherical symmetry, most notably a comparison with the one-dimensional relativistic supernova code AGILE-BOLTZTRAN and the Newtonian PROMETHEUSVERTEX code. (orig.)
Application of Transaction Costs in Analyzing Transport Corridors Using Multi-Agent-Based Simulation
Directory of Open Access Journals (Sweden)
Lawrence E. Henesey
2006-03-01
Full Text Available In analyzing the freight transportation systems, such as thetransport of intermodal containers, often direct monetary costsassociated with transportation are used to evaluate or determinethe choice of transport corridor. In forming decisions ontransport co"idor choice, this paper proposes that transactioncosts can be considered as an additional determinant in conductingtransport corridor analysis. The application of transactioncosts theory in analyzing the organizations and the transactionsthat occur, assists in indicating as to which governancestructure results in higher efficiencies. Efficiency is seen as eitherthe minimisation on costs or the maximisation of customerservice levels. The use of multi-agent based simulation for modellingthe organisational structure and mechanisms provides anovel approach in understanding the relationships in a regionaltransport co"idor.
Monte Carlo transport simulation of velocity undershoot in zinc blende and wurtzite InN
Energy Technology Data Exchange (ETDEWEB)
Wang, Shulong; Liu, Hongxia; Gao, Bo; Zhuo, Qingqing [School of Microelectronics, Key Laboratory of Wide Band-gap Semiconductor Materials and Device, Xidian University, Xi& #x27; an, 710071 (China)
2012-09-15
Velocity undershoot in zinc blende (ZB) and wurtzite (WZ) InN is investigated by ensemble Monte Carlo (EMC) calculation. The results show that velocity undershoot arises from the relatively long energy relaxation time compared with momentum. Monte Carlo transport simulations over wide range of electric fields is presented in the paper. The results show that velocity undershoot impacts the electron transport greatly, compared with velocity overshoot, when the electric field changes quickly with time and space. A comparison study between WZ and ZB InN shows that WZ InN has more advantages in device applications due to its excellent electron transport properties. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)
International Nuclear Information System (INIS)
Mueller, Bernhard
2009-01-01
In this thesis, we have presented the first multi-dimensional models of core-collapse supernovae that combine a detailed, up-to-date treatment of neutrino transport, the equation of state, and - in particular - general relativistic gravity. Building on the well-tested neutrino transport code VERTEX and the GR hydrodynamics code CoCoNuT, we developed and implemented a relativistic generalization of a ray-by-ray-plus method for energy-dependent neutrino transport. The result of these effort, the VERTEX-CoCoNuT code, also incorporates a number of improved numerical techniques that have not been used in the code components VERTEX and CoCoNuT before. In order to validate the VERTEX-CoCoNuT code, we conducted several test simulations in spherical symmetry, most notably a comparison with the one-dimensional relativistic supernova code AGILE-BOLTZTRAN and the Newtonian PROMETHEUSVERTEX code. (orig.)
Energy Technology Data Exchange (ETDEWEB)
Cowee, Misa M [Los Alamos National Laboratory; Winske, Dan [Los Alamos National Laboratory; Gary, S Peter [Los Alamos National Laboratory
2009-01-01
Two-dimensional hybrid (kinetic ions, massless fluid electrons) simulations of the Kelvin Helmholtz Instability (KHI) for a magnetopause configuration with a magnetic shear across the boundary are carried out to examine how the transport of magnetosheath plasma into the magnetosphere is affected by the shear field. Low magnetic shear conditions where the magnetosheath magnetic field is within 30{sup o} of northward is included in the simulations because KHI is thought to be important for plasma transport only for northward or near-northward interplanetary magnetic field orientations. The simulations show that coherent vortices can grow for these near-northward angles, and that they are sometimes more coherent than for pure northward conditions because the turbulence which breaks-down these vortices is reduced when there are magnetic tension forces. With increasing magnetic shear angle, the growth rate is reduced, and the vortices do not grow to as large of size which reduces the plasma transport. By tracking the individual particle motions diffusion coefficients can be obtained for the system, where the diffusion is not classical in nature but instead has a time dependence resulting from both the increasingly large-scale vortex motion and the small-scale turbulence generated in the break-down of the instabilities. Results indicate that diffusion on the order of 10{sup 9} m{sup 2}/s could possibly be generated by KHI on the flanks of the magnetosphere.
Srna-Monte Carlo codes for proton transport simulation in combined and voxelized geometries
Ilic, R D; Stankovic, S J
2002-01-01
This paper describes new Monte Carlo codes for proton transport simulations in complex geometrical forms and in materials of different composition. The SRNA codes were developed for three dimensional (3D) dose distribution calculation in proton therapy and dosimetry. The model of these codes is based on the theory of proton multiple scattering and a simple model of compound nucleus decay. The developed package consists of two codes: SRNA-2KG and SRNA-VOX. The first code simulates proton transport in combined geometry that can be described by planes and second order surfaces. The second one uses the voxelized geometry of material zones and is specifically adopted for the application of patient computer tomography data. Transition probabilities for both codes are given by the SRNADAT program. In this paper, we will present the models and algorithms of our programs, as well as the results of the numerical experiments we have carried out applying them, along with the results of proton transport simulation obtaine...
A heuristic simulation model of Lake Ontario circulation and mass balance transport
McKenna, J.E.; Chalupnicki, M.A.
2011-01-01
The redistribution of suspended organisms and materials by large-scale currents is part of natural ecological processes in large aquatic systems but can contribute to ecosystem disruption when exotic elements are introduced into the system. Toxic compounds and planktonic organisms spend various lengths of time in suspension before settling to the bottom or otherwise being removed. We constructed a simple physical simulation model, including the influence of major tributaries, to qualitatively examine circulation patterns in Lake Ontario. We used a simple mass balance approach to estimate the relative water input to and export from each of 10 depth regime-specific compartments (nearshore vs. offshore) comprising Lake Ontario. Despite its simplicity, our model produced circulation patterns similar to those reported by more complex studies in the literature. A three-gyre pattern, with the classic large counterclockwise central lake circulation, and a simpler two-gyre system were both observed. These qualitative simulations indicate little offshore transport along the south shore, except near the mouths of the Niagara River and Oswego River. Complex flow structure was evident, particularly near the Niagara River mouth and in offshore waters of the eastern basin. Average Lake Ontario residence time is 8 years, but the fastest model pathway indicated potential transport of plankton through the lake in as little as 60 days. This simulation illustrates potential invasion pathways and provides rough estimates of planktonic larval dispersal or chemical transport among nearshore and offshore areas of Lake Ontario. ?? 2011 Taylor & Francis.
Simulation of the Twin Lake tracer tests using different transport models
International Nuclear Information System (INIS)
Kaleris, V.; Klukas, M.; Moltyaner, G.L.
1990-01-01
The 1983 Twin Lake tracer test was simulated using two different sets of the aquifer parameters and three different numerical models. The purpose of the simulations was to identify the parameter set and the model most appropriate to describe the transport phenomena in the Twin Lake aquifer. It is shown that a reliable estimation of the aquifer parameters cannot be obtained from the flow model alone. Transport models must also be used to obtain a reliable estimate of parameters. The method-of-characteristics and random-walk models were used for this purpose. The sensitivity of the results to different execution parameters was evaluated and the required computational efforts were compared. Finally, results obtained by the method of characteristics were compared with the results of a finite element simulation carried out with the same spatial discretization. The comparison demonstrates the influence of the numerical dispersion on the results of the finite element method. Travel time calculations represent a simple way to test the accuracy of the aquifer parameters before transport modeling is done. (Author) (14 refs, 19 figs., 3 tabs.)
Magnetically Modulated Heat Transport in a Global Simulation of Solar Magneto-convection
Energy Technology Data Exchange (ETDEWEB)
Cossette, Jean-Francois [Laboratory for Atmospheric and Space Physics, Campus Box 600, University of Colorado, Boulder, CO 80303 (United States); Charbonneau, Paul [Département de Physique, Université de Montréal, C.P. 6128, Succ. Centre-Ville, Montréal, QC H3C 3J7 (Canada); Smolarkiewicz, Piotr K. [European Centre for Medium-Range Weather Forecasts, Reading, RG2 9AX (United Kingdom); Rast, Mark P., E-mail: Jean-Francois.Cossette@lasp.colorado.edu, E-mail: paulchar@astro.umontreal.ca, E-mail: smolar@ecmwf.int, E-mail: Mark.Rast@lasp.colorado.edu [Department of Astrophysical and Planetary Sciences, Laboratory for Atmospheric and Space Physics, Campus Box 391, University of Colorado, Boulder, CO 80303 (United States)
2017-05-20
We present results from a global MHD simulation of solar convection in which the heat transported by convective flows varies in-phase with the total magnetic energy. The purely random initial magnetic field specified in this experiment develops into a well-organized large-scale antisymmetric component undergoing hemispherically synchronized polarity reversals on a 40 year period. A key feature of the simulation is the use of a Newtonian cooling term in the entropy equation to maintain a convectively unstable stratification and drive convection, as opposed to the specification of heating and cooling terms at the bottom and top boundaries. When taken together, the solar-like magnetic cycle and the convective heat flux signature suggest that a cyclic modulation of the large-scale heat-carrying convective flows could be operating inside the real Sun. We carry out an analysis of the entropy and momentum equations to uncover the physical mechanism responsible for the enhanced heat transport. The analysis suggests that the modulation is caused by a magnetic tension imbalance inside upflows and downflows, which perturbs their respective contributions to heat transport in such a way as to enhance the total convective heat flux at cycle maximum. Potential consequences of the heat transport modulation for solar irradiance variability are briefly discussed.
International Nuclear Information System (INIS)
Ross, D.W.
1988-06-01
An overview of the program has been given in the recent proposal. The principal objectives are to provide theoretical interpretation and computer modelling for the TEXT tokamak, and to advance the simulation studies of tokamaks generally, functioning as a national transport computation facility. We also carry out equilibrium and stability studies in support of the TEXT upgrade, and work continues, at low levels, on Alfven waves and MFEnet software development. The specific focus of the program is to lay the groundwork for detailed comparison with experiment of the various transport theories, so that physics understanding and confidence in predictions of future machine behavior will be enhanced. This involves to collect, in retrievable form, the data from TEXT and other tokamaks to make the data available through easy-to-use interfaces; to develop criteria for success in fitting models to the data; to maintain the Texas transport code, CHAPO, and make it available to users; to collect theoretical models and implement them in the transport code; and to carry out the simulation studies and evaluate the fits to the data. 37 refs
Using travel times to simulate multi-dimensional bioreactive transport in time-periodic flows.
Sanz-Prat, Alicia; Lu, Chuanhe; Finkel, Michael; Cirpka, Olaf A
2016-04-01
In travel-time models, the spatially explicit description of reactive transport is replaced by associating reactive-species concentrations with the travel time or groundwater age at all locations. These models have been shown adequate for reactive transport in river-bank filtration under steady-state flow conditions. Dynamic hydrological conditions, however, can lead to fluctuations of infiltration velocities, putting the validity of travel-time models into question. In transient flow, the local travel-time distributions change with time. We show that a modified version of travel-time based reactive transport models is valid if only the magnitude of the velocity fluctuates, whereas its spatial orientation remains constant. We simulate nonlinear, one-dimensional, bioreactive transport involving oxygen, nitrate, dissolved organic carbon, aerobic and denitrifying bacteria, considering periodic fluctuations of velocity. These fluctuations make the bioreactive system pulsate: The aerobic zone decreases at times of low velocity and increases at those of high velocity. For the case of diurnal fluctuations, the biomass concentrations cannot follow the hydrological fluctuations and a transition zone containing both aerobic and obligatory denitrifying bacteria is established, whereas a clear separation of the two types of bacteria prevails in the case of seasonal velocity fluctuations. We map the 1-D results to a heterogeneous, two-dimensional domain by means of the mean groundwater age for steady-state flow in both domains. The mapped results are compared to simulation results of spatially explicit, two-dimensional, advective-dispersive-bioreactive transport subject to the same relative fluctuations of velocity as in the one-dimensional model. The agreement between the mapped 1-D and the explicit 2-D results is excellent. We conclude that travel-time models of nonlinear bioreactive transport are adequate in systems of time-periodic flow if the flow direction does not change
International Nuclear Information System (INIS)
Satake, Shinsuke; Okamoto, Masao; Nakajima, Noriyoshi; Takamaru, Hisanori
2005-11-01
A neoclassical transport simulation code (FORTEC-3D) applicable to three-dimensional configurations has been developed using High Performance Fortran (HPF). Adoption of computing techniques for parallelization and a hybrid simulation model to the δf Monte-Carlo method transport simulation, including non-local transport effects in three-dimensional configurations, makes it possible to simulate the dynamism of global, non-local transport phenomena with a self-consistent radial electric field within a reasonable computation time. In this paper, development of the transport code using HPF is reported. Optimization techniques in order to achieve both high vectorization and parallelization efficiency, adoption of a parallel random number generator, and also benchmark results, are shown. (author)
Philip, S.; Martin, R. V.; Keller, C. A.
2015-11-01
Chemical transport models involve considerable computational expense. Fine temporal resolution offers accuracy at the expense of computation time. Assessment is needed of the sensitivity of simulation accuracy to the duration of chemical and transport operators. We conduct a series of simulations with the GEOS-Chem chemical transport model at different temporal and spatial resolutions to examine the sensitivity of simulated atmospheric composition to temporal resolution. Subsequently, we compare the tracers simulated with operator durations from 10 to 60 min as typically used by global chemical transport models, and identify the timesteps that optimize both computational expense and simulation accuracy. We found that longer transport timesteps increase concentrations of emitted species such as nitrogen oxides and carbon monoxide since a more homogeneous distribution reduces loss through chemical reactions and dry deposition. The increased concentrations of ozone precursors increase ozone production at longer transport timesteps. Longer chemical timesteps decrease sulfate and ammonium but increase nitrate due to feedbacks with in-cloud sulfur dioxide oxidation and aerosol thermodynamics. The simulation duration decreases by an order of magnitude from fine (5 min) to coarse (60 min) temporal resolution. We assess the change in simulation accuracy with resolution by comparing the root mean square difference in ground-level concentrations of nitrogen oxides, ozone, carbon monoxide and secondary inorganic aerosols with a finer temporal or spatial resolution taken as truth. Simulation error for these species increases by more than a factor of 5 from the shortest (5 min) to longest (60 min) temporal resolution. Chemical timesteps twice that of the transport timestep offer more simulation accuracy per unit computation. However, simulation error from coarser spatial resolution generally exceeds that from longer timesteps; e.g. degrading from 2° × 2.5° to 4° × 5
Philip, Sajeev; Martin, Randall V.; Keller, Christoph A.
2016-05-01
Chemistry-transport models involve considerable computational expense. Fine temporal resolution offers accuracy at the expense of computation time. Assessment is needed of the sensitivity of simulation accuracy to the duration of chemical and transport operators. We conduct a series of simulations with the GEOS-Chem chemistry-transport model at different temporal and spatial resolutions to examine the sensitivity of simulated atmospheric composition to operator duration. Subsequently, we compare the species simulated with operator durations from 10 to 60 min as typically used by global chemistry-transport models, and identify the operator durations that optimize both computational expense and simulation accuracy. We find that longer continuous transport operator duration increases concentrations of emitted species such as nitrogen oxides and carbon monoxide since a more homogeneous distribution reduces loss through chemical reactions and dry deposition. The increased concentrations of ozone precursors increase ozone production with longer transport operator duration. Longer chemical operator duration decreases sulfate and ammonium but increases nitrate due to feedbacks with in-cloud sulfur dioxide oxidation and aerosol thermodynamics. The simulation duration decreases by up to a factor of 5 from fine (5 min) to coarse (60 min) operator duration. We assess the change in simulation accuracy with resolution by comparing the root mean square difference in ground-level concentrations of nitrogen oxides, secondary inorganic aerosols, ozone and carbon monoxide with a finer temporal or spatial resolution taken as "truth". Relative simulation error for these species increases by more than a factor of 5 from the shortest (5 min) to longest (60 min) operator duration. Chemical operator duration twice that of the transport operator duration offers more simulation accuracy per unit computation. However, the relative simulation error from coarser spatial resolution generally
Phast4Windows: A 3D graphical user interface for the reactive-transport simulator PHAST
Charlton, Scott R.; Parkhurst, David L.
2013-01-01
Phast4Windows is a Windows® program for developing and running groundwater-flow and reactive-transport models with the PHAST simulator. This graphical user interface allows definition of grid-independent spatial distributions of model properties—the porous media properties, the initial head and chemistry conditions, boundary conditions, and locations of wells, rivers, drains, and accounting zones—and other parameters necessary for a simulation. Spatial data can be defined without reference to a grid by drawing, by point-by-point definitions, or by importing files, including ArcInfo® shape and raster files. All definitions can be inspected, edited, deleted, moved, copied, and switched from hidden to visible through the data tree of the interface. Model features are visualized in the main panel of the interface, so that it is possible to zoom, pan, and rotate features in three dimensions (3D). PHAST simulates single phase, constant density, saturated groundwater flow under confined or unconfined conditions. Reactions among multiple solutes include mineral equilibria, cation exchange, surface complexation, solid solutions, and general kinetic reactions. The interface can be used to develop and run simple or complex models, and is ideal for use in the classroom, for analysis of laboratory column experiments, and for development of field-scale simulations of geochemical processes and contaminant transport.
Numerical simulations of self-pinched transport of intense ion beams in low-pressure gases
International Nuclear Information System (INIS)
Rose, D.V.; Ottinger, P.F.; Welch, D.R.; Oliver, B.V.; Olson, C.L.
1999-01-01
The self-pinched transport of intense ion beams in low-pressure background gases is studied using numerical simulations and theoretical analysis. The simulations are carried out in a parameter regime that is similar to proton beam experiments being fielded on the Gamble II pulsed power generator [J. D. Shipman, Jr., IEEE Trans. Nucl. Sci. NS-18, 243 (1971)] at the Naval Research Laboratory. Simulation parameter variations provide information on scaling with background gas species, gas pressure, beam current, beam energy, injection angles, and boundaries. The simulation results compare well with simple analytic scaling arguments for the gas pressure at which the effective net current should peak and with estimates for the required confinement current. The analysis indicates that the self-pinched transport of intense proton beams produced on Gamble II (1.5 MeV, 100 kA, 3 cm radius) is expected to occur at gas pressures between 30 and 80 mTorr of He or between 3 and 10 mTorr of Ar. The significance of these results to ion-driven inertial confinement fusion is discussed. copyright 1999 American Institute of Physics
Simulation of photon and charge transport in X-ray imaging semiconductor sensors
Nilsson, H E; Hjelm, M; Bertilsson, K
2002-01-01
A fully stochastic model for the imaging properties of X-ray silicon pixel detectors is presented. Both integrating and photon counting configurations have been considered, as well as scintillator-coated structures. The model is based on three levels of Monte Carlo simulations; photon transport and absorption using MCNP, full band Monte Carlo simulation of charge transport and system level Monte Carlo simulation of the imaging performance of the detector system. In the case of scintillator-coated detectors, the light scattering in the detector layers has been simulated using a Monte Carlo method. The image resolution was found to be much lower in scintillator-coated systems due to large light spread in thick scintillator layers. A comparison between integrating and photon counting readout methods shows that the image resolution can be slightly enhanced using a photon-counting readout. In addition, the proposed model has been used to study charge-sharing effects on the energy resolution in photon counting dete...
GPU-accelerated Red Blood Cells Simulations with Transport Dissipative Particle Dynamics.
Blumers, Ansel L; Tang, Yu-Hang; Li, Zhen; Li, Xuejin; Karniadakis, George E
2017-08-01
Mesoscopic numerical simulations provide a unique approach for the quantification of the chemical influences on red blood cell functionalities. The transport Dissipative Particles Dynamics (tDPD) method can lead to such effective multiscale simulations due to its ability to simultaneously capture mesoscopic advection, diffusion, and reaction. In this paper, we present a GPU-accelerated red blood cell simulation package based on a tDPD adaptation of our red blood cell model, which can correctly recover the cell membrane viscosity, elasticity, bending stiffness, and cross-membrane chemical transport. The package essentially processes all computational workloads in parallel by GPU, and it incorporates multi-stream scheduling and non-blocking MPI communications to improve inter-node scalability. Our code is validated for accuracy and compared against the CPU counterpart for speed. Strong scaling and weak scaling are also presented to characterizes scalability. We observe a speedup of 10.1 on one GPU over all 16 cores within a single node, and a weak scaling efficiency of 91% across 256 nodes. The program enables quick-turnaround and high-throughput numerical simulations for investigating chemical-driven red blood cell phenomena and disorders.
Premar-2: a Monte Carlo code for radiative transport simulation in atmospheric environments
International Nuclear Information System (INIS)
Cupini, E.
1999-01-01
The peculiarities of the PREMAR-2 code, aimed at radiation transport Monte Carlo simulation in atmospheric environments in the infrared-ultraviolet frequency range, are described. With respect to the previously developed PREMAR code, besides plane multilayers, spherical multilayers and finite sequences of vertical layers, each one with its own atmospheric behaviour, are foreseen in the new code, together with the refraction phenomenon, so that long range, highly slanted paths can now be more faithfully taken into account. A zenithal angular dependence of the albedo coefficient has moreover been introduced. Lidar systems, with spatially independent source and telescope, are allowed again to be simulated, and, in this latest version of the code, sensitivity analyses to be performed. According to this last feasibility, consequences on radiation transport of small perturbations in physical components of the atmospheric environment may be analyze and the related effects on searched results estimated. The availability of a library of physical data (reaction coefficients, phase functions and refraction indexes) is required by the code, providing the essential features of the environment of interest needed of the Monte Carlo simulation. Variance reducing techniques have been enhanced in the Premar-2 code, by introducing, for instance, a local forced collision technique, especially apt to be used in Lidar system simulations. Encouraging comparisons between code and experimental results carried out at the Brasimone Centre of ENEA, have so far been obtained, even if further checks of the code are to be performed [it
GPU-accelerated red blood cells simulations with transport dissipative particle dynamics
Blumers, Ansel L.; Tang, Yu-Hang; Li, Zhen; Li, Xuejin; Karniadakis, George E.
2017-08-01
Mesoscopic numerical simulations provide a unique approach for the quantification of the chemical influences on red blood cell functionalities. The transport Dissipative Particle Dynamics (tDPD) method can lead to such effective multiscale simulations due to its ability to simultaneously capture mesoscopic advection, diffusion, and reaction. In this paper, we present a GPU-accelerated red blood cell simulation package based on a tDPD adaptation of our red blood cell model, which can correctly recover the cell membrane viscosity, elasticity, bending stiffness, and cross-membrane chemical transport. The package essentially processes all computational workloads in parallel by GPU, and it incorporates multi-stream scheduling and non-blocking MPI communications to improve inter-node scalability. Our code is validated for accuracy and compared against the CPU counterpart for speed. Strong scaling and weak scaling are also presented to characterize scalability. We observe a speedup of 10 . 1 on one GPU over all 16 cores within a single node, and a weak scaling efficiency of 91% across 256 nodes. The program enables quick-turnaround and high-throughput numerical simulations for investigating chemical-driven red blood cell phenomena and disorders.
Bailey, R. T.; Gates, T. K.
2011-12-01
The fate and transport of nitrogen (N) species in irrigated agricultural groundwater systems is governed by irrigation patterns, cultivation practices, aquifer-surface water exchanges, and chemical reactions such as oxidation-reduction, volatilization, and sorption, as well as the presence of dissolved oxygen (O2). We present results of applying the newly-developed numerical model RT3D-AG to a 50,400-ha regional study site within the Lower Arkansas River Valley in southeastern Colorado, where elevated concentrations of NO3 have been observed in both groundwater and surface water during the recent decade. Furthermore, NO3 has a strong influence on the fate and transport of other contaminants in the aquifer system such as selenium (Se) through inhibition of reduction of dissolved Se as well as oxidation of precipitate Se from outcropped and bedrock shale. RT3D-AG, developed by appending the multi-species reactive transport finite-difference model RT3D with modular packages that account for variably-saturated transport, the cycling of carbon (C) and N, and the fate and transport of O2 within the soil and aquifer system, simulates organic C and organic N decomposition and mineralization, oxidation-reduction reactions, and sorption. System sources/sinks consist of applied fertilizer and manure; crop uptake of ammonium (NH4) and NO3 during the growing season; mass of O2, NO3, and NH4 associated with irrigation water and canal seepage; mass of O2, NO3, and NH4 transferred to canals and the Arkansas River from the aquifer; and dead root mass and after-harvest stover mass incorporated into the soil organic matter at the end of the growing season. Chemical reactions are simulated using first-order Monod kinetics, wherein the rate of reaction is dependent on the concentration of the reactants as well as temperature and water content of the soil. Fertilizer and manure application timing and loading, mass of seasonal crop uptake, and end-of-season root mass and stover mass are
Interfacing MCNPX and McStas for simulation of neutron transport
DEFF Research Database (Denmark)
Klinkby, Esben Bryndt; Lauritzen, Bent; Nonbøl, Erik
2013-01-01
Stas[4, 5, 6, 7]. The coupling between the two simulation suites typically consists of providing analytical fits of MCNPX neutron spectra to McStas. This method is generally successful but has limitations, as it e.g. does not allow for re-entry of neutrons into the MCNPX regime. Previous work to resolve......Simulations of target-moderator-reflector system at spallation sources are conventionally carried out using Monte Carlo codes such as MCNPX[1] or FLUKA[2, 3] whereas simulations of neutron transport from the moderator and the instrument response are performed by neutron ray tracing codes such as Mc...... geometries, backgrounds, interference between beam-lines as well as shielding requirements along the neutron guides....
FINAL REPORT:Observation and Simulations of Transport of Molecules and Ions Across Model Membranes
Energy Technology Data Exchange (ETDEWEB)
MURAD, SOHAIL [University of Illinois at Chicago; JAMESON, CYNTHIA J [University of Illinois at Chicago
2013-10-22
During the this new grant we developed a robust methodology for investigating a wide range of properties of phospho-lipid bilayers. The approach developed is unique because despite using periodic boundary conditions, we can simulate an entire experiment or process in detail. For example, we can follow the entire permeation process in a lipid-membrane. This includes transport from the bulk aqueous phase to the lipid surface; permeation into the lipid; transport inside the lipid; and transport out of the lipid to the bulk aqueous phase again. We studied the transport of small gases in both the lipid itself and in model protein channels. In addition, we have examined the transport of nanocrystals through the lipid membrane, with the main goal of understanding the mechanical behavior of lipids under stress including water and ion leakage and lipid flip flop. Finally we have also examined in detail the deformation of lipids when under the influence of external fields, both mechanical and electrostatic (currently in progress). The important observations and conclusions from our studies are described in the main text of the report
Stochastic Simulations of Colloid-Facilitated Transport for Long Time and Space Scales
Painter, S.; Pickett, D.; Cvetkovic, V.
2004-12-01
Although it is widely recognized that naturally occurring inorganic colloids can potentially enhance the transport of radionuclides in the subsurface, comparatively few analyses have considered the long times and large travel distances associated with potential nuclear waste repositories. One-dimensional transient simulations in a stochastic Lagrangian framework are used to explore model and parameter sensitivities for colloid-facilitated transport at large scales. The model accounts for (i) advection and dispersion of radionuclides and colloids, (ii) radionuclide decay, (iii) exchange of radionuclides among colloid-bound, dissolved, and fixed substrate phases, and (iv) attachment and detachment of colloids to the fixed substrate. Kinetics of the exchanges between dissolved and colloid-bound states are addressed using linear and non-linear models. Generic sensitivity studies addressing both fractured and granular aquifers are considered, as is an example based on the groundwater transport pathway for the potential repository at Yucca Mountain, Nevada. In the absence of mitigating factors such as permanent filtration of colloids, transport may be enhanced over the situation without colloids, but only for strongly sorbing radionuclides. Mass transfer between solution and immobilized colloids makes colloid retardation relatively ineffective at reducing facilitated transport except when the retardation factor is large. Results are particularly sensitive to the rate of desorption from colloids, a parameter that is difficult to measure with short-duration experiments. This paper is an independent product of the CNWRA and does not necessarily reflect the view or regulatory position of the U.S. Nuclear Regulatory Commission.
Directory of Open Access Journals (Sweden)
Orozco Gustavo A.
2014-09-01
Full Text Available Using molecular simulation techniques such as Monte Carlo (MC and molecular dynamics (MD, we present several simulation results of thermodynamic and transport properties for primary, secondary and tertiary amines. These calculations are based on a recently proposed force field for amines that follows the Anisotropic United Atom approach (AUA. Different amine molecules have been studied, including n-ButylAmine, di-n-ButylAmine, tri-n-ButylAmine and 1,4-ButaneDiAmine for primary, secondary, tertiary and multi-functional amines respectively. For the transport properties, we have calculated the viscosity coefficients as a function of temperature using the isothermal-isobaric (NPT ensemble. In the case of the pure components, we have investigated different thermodynamic properties using NVT Gibbs ensemble simulations such as liquid-vapor phase equilibrium diagrams, vaporization enthalpies, vapor pressures, normal boiling points, critical temperatures and critical densities. We have also calculated the excess enthalpies for water-n-ButylAmine and n-heptane-n-ButylAmine mixtures using Monte Carlo simulations in the NPT ensemble. In addition, we present the calculation of liquid-vapor surface tensions of n-ButylAmine using a two-phase NVT simulation as well as the radial distribution functions. Finally, we have investigated the physical Henry constants of nitrous oxide (N2O and nitrogen (N2 in an aqueous solutions of n-ButylAmine. In general, we found a good agreement between the available experimental information and our simulation results for all the studied properties, ratifying the predictive capability of the AUA force field for amines.
A test of sensitivity to convective transport in a global atmospheric CO{sub 2} simulation
Energy Technology Data Exchange (ETDEWEB)
Bian, H. [NASA Goddard Space Flight Center, Greenbelt, MD (United States). UMBC Goddard Earth Science and Technology Center; Kawa, S.R.; Chin, M.; Pawson, S.; Zhu, Z. [NASA Goddard Space Flight Center, Greenbelt, MD (United States); Rasch, P. [National Center for Atmospheric Research, Boulder, CO (United States); Wu, S. [Harvard Univ., Cambridge, MA (United States)
2006-11-15
Two approximations to convective transport have been implemented in an offline chemistry transport model (CTM) to explore the impact on calculated atmospheric CO{sub 2} distributions. Global CO{sub 2} in the year 2000 is simulated using the CTM driven by assimilated meteorological fields from the NASA's Goddard Earth Observation System Data Assimilation System, Version 4 (GEOS-4). The model simulates atmospheric CO{sub 2} by adopting the same CO{sub 2} emission inventory and dynamical modules as described in Kawa et al. (convective transport scheme denoted as Conv1). Conv1 approximates the convective transport by using the bulk convective mass fluxes to redistribute trace gases. The alternate approximation, Conv2, partitions fluxes into updraft and downdraft, as well as into entrainment and detrainment, and has potential to yield a more realistic simulation of vertical redistribution through deep convection.Replacing Conv1 by Conv2 results in an overestimate of CO{sub 2} over biospheric sink regions. The largest discrepancies result in a CO{sub 2} difference of about 7.8 ppm in the July NH boreal forest, which is about 30% of the CO{sub 2} seasonality for that area. These differences are compared to those produced by emission scenario variations constrained by the framework of Intergovernmental Panel on Climate Change (IPCC) to account for possible land use change and residual terrestrial CO{sub 2} sink. It is shown that the overestimated CO{sub 2} driven by Conv2 can be offset by introducing these supplemental emissions.
Vadose Zone Fate and Transport Simulation of Chemicals Associated with Coal Seam Gas Extraction
Simunek, J.; Mallants, D.; Jacques, D.; Van Genuchten, M.
2017-12-01
The HYDRUS-1D and HYDRUS (2D/3D) computer software packages are widely used finite element models for simulating the one-, and two- or three-dimensional movement of water, heat, and multiple solutes in variably-saturated media, respectively. While the standard HYDRUS models consider only the fate and transport of individual solutes or solutes subject to first-order degradation reactions, several specialized HYDRUS add-on modules can simulate far more complex biogeochemical processes. The objective of this presentation is to provide an overview of the HYDRUS models and their add-on modules, and to demonstrate applications of the software to the subsurface fate and transport of chemicals involved in coal seam gas extraction and water management operations. One application uses the standard HYDRUS model to evaluate the natural soil attenuation potential of hydraulic fracturing chemicals and their transformation products in case of an accidental release. By coupling the processes of retardation, first-order degradation and convective-dispersive transport of the biocide bronopol and its degradation products, we demonstrated how natural attenuation reduces initial concentrations by more than a factor of hundred in the top 5 cm of the vadose zone. A second application uses the UnsatChem module to explore the possible use of coal seam gas produced water for sustainable irrigation. Simulations with different irrigation waters (untreated, amended with surface water, and reverse osmosis treated) provided detailed results regarding chemical indicators of soil and plant health, notably SAR, EC and sodium concentrations. A third application uses the coupled HYDRUS-PHREEQC module to analyze trace metal transport involving cation exchange and surface complexation sorption reactions in the vadose zone leached with coal seam gas produced water following some accidental water release scenario. Results show that the main process responsible for trace metal migration is complexation of
A parallel finite element simulator for ion transport through three-dimensional ion channel systems.
Tu, Bin; Chen, Minxin; Xie, Yan; Zhang, Linbo; Eisenberg, Bob; Lu, Benzhuo
2013-09-15
A parallel finite element simulator, ichannel, is developed for ion transport through three-dimensional ion channel systems that consist of protein and membrane. The coordinates of heavy atoms of the protein are taken from the Protein Data Bank and the membrane is represented as a slab. The simulator contains two components: a parallel adaptive finite element solver for a set of Poisson-Nernst-Planck (PNP) equations that describe the electrodiffusion process of ion transport, and a mesh generation tool chain for ion channel systems, which is an essential component for the finite element computations. The finite element method has advantages in modeling irregular geometries and complex boundary conditions. We have built a tool chain to get the surface and volume mesh for ion channel systems, which consists of a set of mesh generation tools. The adaptive finite element solver in our simulator is implemented using the parallel adaptive finite element package Parallel Hierarchical Grid (PHG) developed by one of the authors, which provides the capability of doing large scale parallel computations with high parallel efficiency and the flexibility of choosing high order elements to achieve high order accuracy. The simulator is applied to a real transmembrane protein, the gramicidin A (gA) channel protein, to calculate the electrostatic potential, ion concentrations and I - V curve, with which both primitive and transformed PNP equations are studied and their numerical performances are compared. To further validate the method, we also apply the simulator to two other ion channel systems, the voltage dependent anion channel (VDAC) and α-Hemolysin (α-HL). The simulation results agree well with Brownian dynamics (BD) simulation results and experimental results. Moreover, because ionic finite size effects can be included in PNP model now, we also perform simulations using a size-modified PNP (SMPNP) model on VDAC and α-HL. It is shown that the size effects in SMPNP can
Energy Technology Data Exchange (ETDEWEB)
Flores O, F.E.; Mireles G, F.; Davila R, J.I.; Pinedo V, J.L.; Risorios M, C.; Lopez del Rio, H. [UAZ, Unidad Academica de Estudios Nucleares, 98068 Zacatecas (Mexico)
2008-07-01
The MCNP code is used to simulate the radiation transport taking as tools the transport physics of each particle, either photon, neutron or electron, and the generation of random numbers. Developed in the Los Alamos National Laboratory, this code has been used thoroughly with great success, because the results of the simulations are broadly validated with representative experiments. In the one present work the room of radiotherapy of the Institute Zacatecano of the Tumor it is simulated, located in the city of Zacatecas where one is Theratron 780C machine manufactured by MSD Nordion, with the purpose of estimating the contribution to the dose that would be received in different points of the structure, included three directly under the source. Three results of analytical calculations for points located at different distances from the source are presented, and they are compared against those obtained by the simulation. Its are also presented results for the simulation of 10 points more distributed around the source. (Author)
Comparison of heavy-ion transport simulations: Collision integral in a box
Zhang, Ying-Xun; Wang, Yong-Jia; Colonna, Maria; Danielewicz, Pawel; Ono, Akira; Tsang, Manyee Betty; Wolter, Hermann; Xu, Jun; Chen, Lie-Wen; Cozma, Dan; Feng, Zhao-Qing; Das Gupta, Subal; Ikeno, Natsumi; Ko, Che-Ming; Li, Bao-An; Li, Qing-Feng; Li, Zhu-Xia; Mallik, Swagata; Nara, Yasushi; Ogawa, Tatsuhiko; Ohnishi, Akira; Oliinychenko, Dmytro; Papa, Massimo; Petersen, Hannah; Su, Jun; Song, Taesoo; Weil, Janus; Wang, Ning; Zhang, Feng-Shou; Zhang, Zhen
2018-03-01
Simulations by transport codes are indispensable to extract valuable physical information from heavy-ion collisions. In order to understand the origins of discrepancies among different widely used transport codes, we compare 15 such codes under controlled conditions of a system confined to a box with periodic boundary, initialized with Fermi-Dirac distributions at saturation density and temperatures of either 0 or 5 MeV. In such calculations, one is able to check separately the different ingredients of a transport code. In this second publication of the code evaluation project, we only consider the two-body collision term; i.e., we perform cascade calculations. When the Pauli blocking is artificially suppressed, the collision rates are found to be consistent for most codes (to within 1 % or better) with analytical results, or completely controlled results of a basic cascade code. In orderto reach that goal, it was necessary to eliminate correlations within the same pair of colliding particles that can be present depending on the adopted collision prescription. In calculations with active Pauli blocking, the blocking probability was found to deviate from the expected reference values. The reason is found in substantial phase-space fluctuations and smearing tied to numerical algorithms and model assumptions in the representation of phase space. This results in the reduction of the blocking probability in most transport codes, so that the simulated system gradually evolves away from the Fermi-Dirac toward a Boltzmann distribution. Since the numerical fluctuations are weaker in the Boltzmann-Uehling-Uhlenbeck codes, the Fermi-Dirac statistics is maintained there for a longer time than in the quantum molecular dynamics codes. As a result of this investigation, we are able to make judgements about the most effective strategies in transport simulations for determining the collision probabilities and the Pauli blocking. Investigation in a similar vein of other ingredients
Liu, Zhongqiu; Li, Linmin; Li, Baokuan; Jiang, Maofa
2014-07-01
The current study developed a coupled computational model to simulate the transient fluid flow, solidification, and particle transport processes in a slab continuous-casting mold. Transient flow of molten steel in the mold is calculated using the large eddy simulation. An enthalpy-porosity approach is used for the analysis of solidification processes. The transport of bubble and non-metallic inclusion inside the liquid pool is calculated using the Lagrangian approach based on the transient flow field. A criterion of particle entrapment in the solidified shell is developed using the user-defined functions of FLUENT software (ANSYS, Inc., Canonsburg, PA). The predicted results of this model are compared with the measurements of the ultrasonic testing of the rolled steel plates and the water model experiments. The transient asymmetrical flow pattern inside the liquid pool exhibits quite satisfactory agreement with the corresponding measurements. The predicted complex instantaneous velocity field is composed of various small recirculation zones and multiple vortices. The transport of particles inside the liquid pool and the entrapment of particles in the solidified shell are not symmetric. The Magnus force can reduce the entrapment ratio of particles in the solidified shell, especially for smaller particles, but the effect is not obvious. The Marangoni force can play an important role in controlling the motion of particles, which increases the entrapment ratio of particles in the solidified shell obviously.
Wei, Xiaohui; Li, Weishan; Tian, Hailong; Li, Hongliang; Xu, Haixiao; Xu, Tianfu
2015-07-01
The numerical simulation of multiphase flow and reactive transport in the porous media on complex subsurface problem is a computationally intensive application. To meet the increasingly computational requirements, this paper presents a parallel computing method and architecture. Derived from TOUGHREACT that is a well-established code for simulating subsurface multi-phase flow and reactive transport problems, we developed a high performance computing THC-MP based on massive parallel computer, which extends greatly on the computational capability for the original code. The domain decomposition method was applied to the coupled numerical computing procedure in the THC-MP. We designed the distributed data structure, implemented the data initialization and exchange between the computing nodes and the core solving module using the hybrid parallel iterative and direct solver. Numerical accuracy of the THC-MP was verified through a CO2 injection-induced reactive transport problem by comparing the results obtained from the parallel computing and sequential computing (original code). Execution efficiency and code scalability were examined through field scale carbon sequestration applications on the multicore cluster. The results demonstrate successfully the enhanced performance using the THC-MP on parallel computing facilities.
A semi-analytical method for simulating matrix diffusion in numerical transport models.
Falta, Ronald W; Wang, Wenwen
2017-02-01
A semi-analytical approximation for transient matrix diffusion is developed for use in numerical contaminant transport simulators. This method is an adaptation and extension of the heat conduction method of Vinsome and Westerveld (1980) used to simulate heat losses during thermally enhanced oil recovery. The semi-analytical method is used in place of discretization of the low permeability materials, and it represents the concentration profile in the low permeability materials with a fitting function that is adjusted in each element at each time-step. The resulting matrix diffusion fluxes are added to the numerical model as linear concentration-dependent source/sink terms. Since only the high permeability zones need to be discretized, the numerical formulation is extremely efficient compared to traditional approaches that require discretization of both the high and low permeability zones. The semi-analytical method compares favorably with the analytical solution for transient one-dimensional diffusion with first order decay, with a two-layer aquifer/aquitard solution, with the solution for transport in a fracture with matrix diffusion and decay, and with a fully numerical solution for transport in a thin sand zone bounded by clay with variable decay rates. Copyright © 2017 Elsevier B.V. All rights reserved.
Foucart, Francois
2018-04-01
General relativistic radiation hydrodynamic simulations are necessary to accurately model a number of astrophysical systems involving black holes and neutron stars. Photon transport plays a crucial role in radiatively dominated accretion discs, while neutrino transport is critical to core-collapse supernovae and to the modelling of electromagnetic transients and nucleosynthesis in neutron star mergers. However, evolving the full Boltzmann equations of radiative transport is extremely expensive. Here, we describe the implementation in the general relativistic SPEC code of a cheaper radiation hydrodynamic method that theoretically converges to a solution of Boltzmann's equation in the limit of infinite numerical resources. The algorithm is based on a grey two-moment scheme, in which we evolve the energy density and momentum density of the radiation. Two-moment schemes require a closure that fills in missing information about the energy spectrum and higher order moments of the radiation. Instead of the approximate analytical closure currently used in core-collapse and merger simulations, we complement the two-moment scheme with a low-accuracy Monte Carlo evolution. The Monte Carlo results can provide any or all of the missing information in the evolution of the moments, as desired by the user. As a first test of our methods, we study a set of idealized problems demonstrating that our algorithm performs significantly better than existing analytical closures. We also discuss the current limitations of our method, in particular open questions regarding the stability of the fully coupled scheme.
International Nuclear Information System (INIS)
Tan, Xianhua; Zhu, Yiying; Shi, Tielin; Tang, Zirong; Liao, Guanglan
2016-01-01
We demonstrate spontaneous droplet transportation and water collection on wedge-shaped gradient surfaces consisting of alternating hydrophilic and hydrophobic regions. Droplets on the surfaces are modeled and simulated to analyze the Gibbs free energy and free energy gradient distributions. Big half-apex angle and great wettability difference result in considerable free energy gradient, corresponding to large driving force for spontaneous droplet transportation, thus causing the droplets to move towards the open end of the wedge-shaped hydrophilic regions, where the Gibbs free energy is low. Gradient surfaces are then fabricated and tested. Filmwise condensation begins on the hydrophilic regions, forming wedge-shaped tracks for water collection. Dropwise condensation occurs on the hydrophobic regions, where the droplet size distribution and departure diameters are controlled by the width of the regions. Condensate water from both the hydrophilic and hydrophobic regions are collected directionally to the open end of the wedge-shaped hydrophilic regions, agreeing with the simulations. Directional droplet transport and controllable departure diameters make the branched gradient surfaces more efficient than smooth surfaces for water collection, which proves that gradient surfaces are potential in water collection, microfluidic devices, anti-fogging and self-cleaning. (paper)
Chatterjee, Dipankar; Amiroudine, Sakir
2011-02-01
A comprehensive non-isothermal Lattice Boltzmann (LB) algorithm is proposed in this article to simulate the thermofluidic transport phenomena encountered in a direct-current (DC) magnetohydrodynamic (MHD) micropump. Inside the pump, an electrically conducting fluid is transported through the microchannel by the action of an electromagnetic Lorentz force evolved out as a consequence of the interaction between applied electric and magnetic fields. The fluid flow and thermal characteristics of the MHD micropump depend on several factors such as the channel geometry, electromagnetic field strength and electrical property of the conducting fluid. An involved analysis is carried out following the LB technique to understand the significant influences of the aforementioned controlling parameters on the overall transport phenomena. In the LB framework, the hydrodynamics is simulated by a distribution function, which obeys a single scalar kinetic equation associated with an externally imposed electromagnetic force field. The thermal history is monitored by a separate temperature distribution function through another scalar kinetic equation incorporating the Joule heating effect. Agreement with analytical, experimental and other available numerical results is found to be quantitative.
El-Amin, Mohamed
2012-09-03
Geological storage of anthropogenic CO2 emissions in deep saline aquifers has recently received tremendous attention in the scientific literature. Injected CO2 plume buoyantly accumulates at the top part of the deep aquifer under a sealing cap rock, and some concern that the high-pressure CO2 could breach the seal rock. However, CO2 will diffuse into the brine underneath and generate a slightly denser fluid that may induce instability and convective mixing. Onset times of instability and convective mixing performance depend on the physical properties of the rock and fluids, such as permeability and density contrast. The novel idea is to adding nanoparticles to the injected CO2 to increase density contrast between the CO2-rich brine and the underlying resident brine and, consequently, decrease onset time of instability and increase convective mixing. As far as it goes, only few works address the issues related to mathematical and numerical modeling aspects of the nanoparticles transport phenomena in CO2 storages. In the current work, we will present mathematical models to describe the nanoparticles transport carried by injected CO2 in porous media. Buoyancy and capillary forces as well as Brownian diffusion are important to be considered in the model. IMplicit Pressure Explicit Saturation-Concentration (IMPESC) scheme is used and a numerical simulator is developed to simulate the nanoparticles transport in CO2 storages.
Simulation analysis of dust-particle transport in the peripheral plasma in the Large Helical Device
International Nuclear Information System (INIS)
Shoji, Mamoru; Masuzaki, Suguru; Kawamura, Gakushi; Yamada, Hiroshi; Tanaka, Yasunori; Uesugi, Yoshihiko; Pigarov, Alexander Yu.; Smirnov, Roman D.
2014-01-01
The function of the peripheral plasma in the Large Helical Device (LHD) on transport of dusts is investigated using a dust transport simulation code (DUSTT) in a non-axisymmetric geometry. The simulation shows that the transport of the dusts is dominated by the plasma flow (mainly by ion drag force) formed in the peripheral plasma. The trajectories of dusts are investigated in two probable situations: release of spherical iron dusts from the inboard side of the torus, and drop of spherical carbon dusts from a divertor plate installed near an edge of an upper port. The trajectories in these two situations are calculated in various sized dust cases. From a viewpoint of protection of the main plasma from dust penetration, it proves that there are two functions in the LHD peripheral plasma. One is sweeping of dusts by the effect of the plasma flow in the divertor legs, and another one is evaporation/sublimation of dusts by heat load onto the dusts in the ergodic layer. (author)
Parkhurst, David L.; Kipp, Kenneth L.; Charlton, Scott R.
2010-01-01
The computer program PHAST (PHREEQC And HST3D) simulates multicomponent, reactive solute transport in three-dimensional saturated groundwater flow systems. PHAST is a versatile groundwater flow and solute-transport simulator with capabilities to model a wide range of equilibrium and kinetic geochemical reactions. The flow and transport calculations are based on a modified version of HST3D that is restricted to constant fluid density and constant temperature. The geochemical reactions are simulated with the geochemical model PHREEQC, which is embedded in PHAST. Major enhancements in PHAST Version 2 allow spatial data to be defined in a combination of map and grid coordinate systems, independent of a specific model grid (without node-by-node input). At run time, aquifer properties are interpolated from the spatial data to the model grid; regridding requires only redefinition of the grid without modification of the spatial data. PHAST is applicable to the study of natural and contaminated groundwater systems at a variety of scales ranging from laboratory experiments to local and regional field scales. PHAST can be used in studies of migration of nutrients, inorganic and organic contaminants, and radionuclides; in projects such as aquifer storage and recovery or engineered remediation; and in investigations of the natural rock/water interactions in aquifers. PHAST is not appropriate for unsaturated-zone flow, multiphase flow, or density-dependent flow. A variety of boundary conditions are available in PHAST to simulate flow and transport, including specified-head, flux (specified-flux), and leaky (head-dependent) conditions, as well as the special cases of rivers, drains, and wells. Chemical reactions in PHAST include (1) homogeneous equilibria using an ion-association or Pitzer specific interaction thermodynamic model; (2) heterogeneous equilibria between the aqueous solution and minerals, ion exchange sites, surface complexation sites, solid solutions, and gases; and
Intercomparison of Multiscale Modeling Approaches in Simulating Subsurface Flow and Transport
Yang, X.; Mehmani, Y.; Barajas-Solano, D. A.; Song, H. S.; Balhoff, M.; Tartakovsky, A. M.; Scheibe, T. D.
2016-12-01
Hybrid multiscale simulations that couple models across scales are critical to advance predictions of the larger system behavior using understanding of fundamental processes. In the current study, three hybrid multiscale methods are intercompared: multiscale loose-coupling method, multiscale finite volume (MsFV) method and multiscale mortar method. The loose-coupling method enables a parallel workflow structure based on the Swift scripting environment that manages the complex process of executing coupled micro- and macro-scale models without being intrusive to the at-scale simulators. The MsFV method applies microscale and macroscale models over overlapping subdomains of the modeling domain and enforces continuity of concentration and transport fluxes between models via restriction and prolongation operators. The mortar method is a non-overlapping domain decomposition approach capable of coupling all permutations of pore- and continuum-scale models with each other. In doing so, Lagrange multipliers are used at interfaces shared between the subdomains so as to establish continuity of species/fluid mass flux. Subdomain computations can be performed either concurrently or non-concurrently depending on the algorithm used. All the above methods have been proven to be accurate and efficient in studying flow and transport in porous media. However, there has not been any field-scale applications and benchmarking among various hybrid multiscale approaches. To address this challenge, we apply all three hybrid multiscale methods to simulate water flow and transport in a conceptualized 2D modeling domain of the hyporheic zone, where strong interactions between groundwater and surface water exist across multiple scales. In all three multiscale methods, fine-scale simulations are applied to a thin layer of riverbed alluvial sediments while the macroscopic simulations are used for the larger subsurface aquifer domain. Different numerical coupling methods are then applied between
Goldberg, Louis F.
1992-01-01
Aspects of the information propagation modeling behavior of integral machine computer simulation programs are investigated in terms of a transmission line. In particular, the effects of pressure-linking and temporal integration algorithms on the amplitude ratio and phase angle predictions are compared against experimental and closed-form analytic data. It is concluded that the discretized, first order conservation balances may not be adequate for modeling information propagation effects at characteristic numbers less than about 24. An entropy transport equation suitable for generalized use in Stirling machine simulation is developed. The equation is evaluated by including it in a simulation of an incompressible oscillating flow apparatus designed to demonstrate the effect of flow oscillations on the enhancement of thermal diffusion. Numerical false diffusion is found to be a major factor inhibiting validation of the simulation predictions with experimental and closed-form analytic data. A generalized false diffusion correction algorithm is developed which allows the numerical results to match their analytic counterparts. Under these conditions, the simulation yields entropy predictions which satisfy Clausius' inequality.
Simulation of decay processes and radiation transport times in radioactivity measurements
García-Toraño, E.; Peyres, V.; Bé, M.-M.; Dulieu, C.; Lépy, M.-C.; Salvat, F.
2017-04-01
The Fortran subroutine package PENNUC, which simulates random decay pathways of radioactive nuclides, is described. The decay scheme of the active nuclide is obtained from the NUCLEIDE database, whose web application has been complemented with the option of exporting nuclear decay data (possible nuclear transitions, branching ratios, type and energy of emitted particles) in a format that is readable by the simulation subroutines. In the case of beta emitters, the initial energy of the electron or positron is sampled from the theoretical Fermi spectrum. De-excitation of the atomic electron cloud following electron capture and internal conversion is described using transition probabilities from the LLNL Evaluated Atomic Data Library and empirical or calculated energies of released X rays and Auger electrons. The time evolution of radiation showers is determined by considering the lifetimes of nuclear and atomic levels, as well as radiation propagation times. Although PENNUC is designed to operate independently, here it is used in conjunction with the electron-photon transport code PENELOPE, and both together allow the simulation of experiments with radioactive sources in complex material structures consisting of homogeneous bodies limited by quadric surfaces. The reliability of these simulation tools is demonstrated through comparisons of simulated and measured energy spectra from radionuclides with complex multi-gamma spectra, nuclides with metastable levels in their decay pathways, nuclides with two daughters, and beta plus emitters.
Turbulent transport coefficients in spherical wedge dynamo simulations of solar-like stars
Warnecke, J.; Rheinhardt, M.; Tuomisto, S.; Käpylä, P. J.; Käpylä, M. J.; Brandenburg, A.
2018-01-01
Aims: We investigate dynamo action in global compressible solar-like convective dynamos in the framework of mean-field theory. Methods: We simulate a solar-type star in a wedge-shaped spherical shell, where the interplay between convection and rotation self-consistently drives a large-scale dynamo. To analyze the dynamo mechanism we apply the test-field method for azimuthally (φ) averaged fields to determine the 27 turbulent transport coefficients of the electromotive force, of which six are related to the α tensor. This method has previously been used either in simulations in Cartesian coordinates or in the geodynamo context and is applied here for the first time to fully compressible simulations of solar-like dynamos. Results: We find that the φφ-component of the α tensor does not follow the profile expected from that of kinetic helicity. The turbulent pumping velocities significantly alter the effective mean flows acting on the magnetic field and therefore challenge the flux transport dynamo concept. All coefficients are significantly affected by dynamically important magnetic fields. Quenching as well as enhancement are being observed. This leads to a modulation of the coefficients with the activity cycle. The temporal variations are found to be comparable to the time-averaged values and seem to be responsible for a nonlinear feedback on the magnetic field generation. Furthermore, we quantify the validity of the Parker-Yoshimura rule for the equatorward propagation of the mean magnetic field in the present case.
Particle-in-Cell Simulations of the VENUS Ion Beam Transport System
Todd, Damon; Leitner, Daniela; Lyneis, Claude; Qiang, Ji
2005-01-01
The next-generation superconducting ECR ion source VENUS serves as the prototype injector ion source for the linac driver of the proposed Rare Isotope Accelerator (RIA). The high-intensity heavy ion beams required by the RIA driver linac present significant challenges for the design and simulation of an ECR extraction and low energy ion beam transport system. Extraction and beam formation take place in a strong (up to 3T) axial magnetic field, which leads to significantly different focusing properties for the different ion masses and charge states of the extracted beam. Typically, beam simulations must take into account the contributions of up to 30 different charge states and ion masses. Two three-dimensional, particle-in-cell codes developed for other purposes, IMPACT and WARP, have been adapted in order to model intense, multi-species DC beams. A discussion of the differences of these codes and the advantages of each in the simulation of the low energy beam transport system of an ECR ion source is given. D...
Application of State Quantization-Based Methods in HEP Particle Transport Simulation
Santi, Lucio; Ponieman, Nicolás; Jun, Soon Yung; Genser, Krzysztof; Elvira, Daniel; Castro, Rodrigo
2017-10-01
Simulation of particle-matter interactions in complex geometries is one of the main tasks in high energy physics (HEP) research. An essential aspect of it is an accurate and efficient particle transportation in a non-uniform magnetic field, which includes the handling of volume crossings within a predefined 3D geometry. Quantized State Systems (QSS) is a family of numerical methods that provides attractive features for particle transportation processes, such as dense output (sequences of polynomial segments changing only according to accuracy-driven discrete events) and lightweight detection and handling of volume crossings (based on simple root-finding of polynomial functions). In this work we present a proof-of-concept performance comparison between a QSS-based standalone numerical solver and an application based on the Geant4 simulation toolkit, with its default Runge-Kutta based adaptive step method. In a case study with a charged particle circulating in a vacuum (with interactions with matter turned off), in a uniform magnetic field, and crossing up to 200 volume boundaries twice per turn, simulation results showed speedups of up to 6 times in favor of QSS while it being 10 times slower in the case with zero volume boundaries.
Simulating Multi-Scale Mercury Fate and Transport in a Coastal Plain Watershed
Knightes, C. D.; Davis, G. M.; Golden, H. E.; Conrads, P. A.; Bradley, P. M.; Journey, C. A.
2012-12-01
Mercury is the toxicant responsible for the largest number of fish advisories across the United States, with 1.1 million river miles under advisory. The processes governing fate, transport, and transformation of mercury in streams and rivers are not well understood, in large part, because these systems are intimately linked with their surrounding watersheds and are often highly spatially variable. In this study, we applied a linked watershed hydrology and biogeochemical cycling (N, C, and Hg) model (VELMA, Visualizing Ecosystems for Land Management Assessment) to simulate daily flow, fluxes, and soil and stream concentrations of total mercury (THg) and methylmercury (MeHg) at multiple spatial scales in McTier Creek, a Coastal Plain watershed within the Edisto River basin of South Carolina, USA. Our goals were to (1) calibrate and simulate Hg fate and transport processes at a focused reach scale (0.1 km2) and (2) assess how representative the reach-scale parameters and processes are when multi-scale watershed information is included in Hg cycling simulations. Thus, reach-scale parameterization was applied to multi-scaled watersheds, including two headwater sub-watersheds (28 km2 and 25 km2) nested within the McTier Creek watershed (79 km2), to evaluate model performance and how well reach-scale parameterization and processes characterize nested watersheds with increasing drainage areas. The current VELMA simulations suggest that stream water column THg concentration predictions perform reasonably well at different scales based on reach-scale calibrations, but the model simulations of MeHg reach, sub-watershed, and watershed stream concentrations are out-of-phase with observed MeHg concentrations. This result suggests that processes governing MeHg loading to the main channel may be under-represented in the current model structure and underscores the complexity of simulating MeHg dynamics in watershed models. This work supports the importance of hydrology in
Energy Technology Data Exchange (ETDEWEB)
McConnell, Paul E. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Koenig, Greg John [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Uncapher, William Leonard [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Grey, Carissa [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Engelhardt, Charles [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Saltzstein, Sylvia J. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Sorenson, Ken B. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
2016-05-12
This report describes the third set of tests (the “DCL^{a} shaker tests”) of an instrumented surrogate PWR fuel assembly. The purpose of this set of tests was to measure strains and accelerations on Zircaloy-4 fuel rods when the PWR assembly was subjected to rail and truck loadings simulating normal conditions of transport when affixed to a multi-axis shaker. This is the first set of tests of the assembly simulating rail normal conditions of transport.
Energy Technology Data Exchange (ETDEWEB)
McConnell, Paul E. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Koenig, Greg John [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Uncapher, William Leonard [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Grey, Carissa [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Engelhardt, Charles [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Saltzstein, Sylvia J. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Sorenson, Ken B. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
2016-05-01
This report describes the third set of tests (the “DCLa shaker tests”) of an instrumented surrogate PWR fuel assembly. The purpose of this set of tests was to measure strains and accelerations on Zircaloy-4 fuel rods when the PWR assembly was subjected to rail and truck loadings simulating normal conditions of transport when affixed to a multi-axis shaker. This is the first set of tests of the assembly simulating rail normal conditions of transport.
5D simulation study of suprathermal electron transport in non-axisymmetric plasmas
International Nuclear Information System (INIS)
Murakami, S.; Idei, H.; Kubo, S.; Nakajima, N.; Okamoto, M.; Gasparino, U.; Maassberg, H.; Rome, M.; Marushchenko, N.
1999-01-01
ECRH-driven transport of suprathermal electrons is studied in non-axisymmetric plasmas using a new Monte Carlo simulation technique in 5D phase space. Two different phases of the ECRH-driven transport of suprathermal electrons can be seen; one is a rapid convective phase due to the direct radial motion of trapped electrons and the other is a slower phase due to the collisional transport. The important role of the radial transport of suprathermal electrons in the broadening of the ECRH deposition profile is clarified in W7-AS. The ECRH driven flux is also evaluated and put in relation with the 'electron root' feature recently observed in W7-AS. It is found that, at low collisionalities, the ECRH driven flux due to the suprathermal electrons can play a dominant role in the condition of ambipolarity and, thus, the observed 'electron root' feature in W7-AS is thought to be driven by the radial (convective) flux of ECRH generated suprathermal electrons. The possible scenario of this 'ECRH-driven electron root' is considered in the LHD plasma. (author)
5D simulation study of suprathermal electron transport in non-axisymmetric plasmas
International Nuclear Information System (INIS)
Murakami, S.; Idei, H.; Kubo, S.; Nakajima, N.; Okamoto, M.; Gasparino, U.; Maassberg, H.; Rome, M.; Marushchenko, N.
2001-01-01
ECRH-driven transport of is studied in using a new Monte Carlo simulation technique in 5D phase space. Two different phases of the ECRH-driven transport of suprathermal electrons can be seen; one is a rapid convective phase due to the direct radial motion of trapped electrons and the other is a slower phase due to the collisional transport. The important role of the radial transport of suprathermal electrons in the broadening of the ECRH deposition profile is clarified in W7-AS. The ECRH driven flux is also evaluated and put in relation with the ''electron root'' feature recently observed in W7-AS. It is found that, at low collisionalities, the ECRH driven flux due to the suprathermal electrons can play a dominant role in the condition of ambipolarity and, thus, the observed ''electron root'' feature in W7-AS is thought to be driven by the radial (convective) flux of ECRH generated suprathermal electrons. The possible scenario of this ''ECRH-driven electron root'' is considered in the LHD plasma. (author)
Studies on the transportation dynamics of 60Co in simulated ecosystem
International Nuclear Information System (INIS)
Wei Jianpeng; Chen Chuanqun; Wang Shouxiang; Sun Zhiming; Wang Jiyan
1999-12-01
The isotope tracer techniques were applied to study the transportation, accumulation and distribution of 60 Co in the pot-cultivated tomato-soil, aquatic and terrestrial ecosystems. Based on the principle of tracer dynamic compartment models, the mathematical formulae were established via computer simulation to describe the 60 Co behavior patterns in ecosystems and thus provided some basic information for elucidating the behavior of 60 Co in the environment. The results are as follows: (1) When 60 Co was introduced into the tomato-soil system, 60 Co was transported and accumulated in the soil and adsorbed by tomato root quickly, then transported to the above-ground plant. (2) The behavior patterns of 60 Co in the tomato-soil system could be described using the opened two-compartment model. (3) When 60 Co was introduced into aquatic system in the form of 60 Co-CoCl 2 , it was transported and transformed via deposit, complexation with other ions, adsorption and absorption by aquatic living things and led to the distribution and accumulation in individual part of the living things. (4) The behavior pattern of 60 Co in the aquatic-terrestrial ecosystem could be described by using opened five-compartment model
Wigner Transport Simulation of Resonant Tunneling Diodes with Auxiliary Quantum Wells
Lee, Joon-Ho; Shin, Mincheol; Byun, Seok-Joo; Kim, Wangki
2018-03-01
Resonant-tunneling diodes (RTDs) with auxiliary quantum wells ( e.g., emitter prewell, subwell, and collector postwell) are studied using a Wigner transport equation (WTE) discretized by a thirdorder upwind differential scheme. A flat-band potential profile is used for the WTE simulation. Our calculations revealed functions of the auxiliary wells as follows: The prewell increases the current density ( J) and the peak voltage ( V p ) while decreasing the peak-to-valley current ratio (PVCR), and the postwell decreases J while increasing the PVCR. The subwell affects J and PVCR, but its main effect is to decrease V p . When multiple auxiliary wells are used, each auxiliary well contributes independently to the transport without producing side effects.
Computer simulations for intense continuous beam transport in electrostatic lens systems
International Nuclear Information System (INIS)
Zhao Xiaosong; Lv Jianqin
2008-01-01
A code LEADS based on the Lie algebraic analysis for the continuous beam dynamics with space charge effect in beam transport has been developed. The program is used for the simulations of axial-symmetric and unsymmetrical intense continuous beam in the channels including drift spaces, electrostatic lenses and DC electrostatic accelerating tubes. In order to get the accuracy required, all elements are divided into many small segments, and the electric field in the segments is regarded as uniform field, and the dividing points are treated as thin lenses. Iteration procedures are adopted in the program to obtain self-consistent solutions. The code can be used in the designs of low energy beam transport systems, electrostatic accelerators and ion implantation machines. (authors)
DEFF Research Database (Denmark)
Koldsø, Heidi; Noer, Pernille Rimmer; Grouleff, Julie
2011-01-01
transporter has resulted in homology models of the monoamine transporters. Here we present extended molecular dynamics simulations of an experimentally supported homology model of hSERT with and without the natural substrate yielding a total of more than 1.5 µs of simulation of the protein dimer....... The simulations reveal a transition of hSERT from an outward-facing occluded conformation to an inward-facing conformation in a one-substrate-bound state. Simulations with a second substrate in the proposed symport effector site did not lead to conformational changes associated with translocation. The central...... substrate binding site becomes fully exposed to the cytoplasm leaving both the Na+-ion in the Na2-site and the substrate in direct contact with the cytoplasm through water interactions. The simulations reveal how sodium is released and show indications of early events of substrate transport. The notion...
DEFF Research Database (Denmark)
Jørgensen, Anne Marie; Tagmose, L.; Jørgensen, A.M.M.
2007-01-01
We have performed molecular dynamics simulations of a homology model of the human serotonin transporter (hSERT) in a membrane environment and in complex with either the natural substrate S-HT or the selective serotonin reuptake inhibitor escitaloprom. We have also included a transporter homologue...
Huang, Zhengfeng; Zheng, Pengjun; Ma, Yanqiang; Li, Xuan; Xu, Wenjun; Zhu, Wanlu
2016-01-01
The choice of investment strategy has a great impact on the performance of transport infrastructure. Positive projects such as the "Subway plus Property" model in Hong Kong have created sustainable financial profits for the public transport projects. Owing to a series of public debt and other constraints, public-private partnership (PPP) was introduced as an innovative investment model to address this issue and help develop transport infrastructure. Yet, few studies provide a deeper understanding of relationships between PPP strategy and the performance of such transport projects (particularly the whole transport system). This paper defines the research scope as a regional network of freeway. With a popular PPP model, travel demand prediction method, and relevant parameters as input, agents in a simulation framework can simulate the choice of PPP freeway over time. The simulation framework can be used to analyze the relationship between the PPP strategy and performance of the regional freeway network. This study uses the Freeway Network of Yangtze River Delta (FN-YRD) in China as the context. The results demonstrate the value of using simulation models of complex transportation systems to help decision makers choose the right PPP projects. Such a tool is viewed as particularly important given the ongoing transformation of functions of the Chinese transportation sector, including franchise rights of transport projects, and freeway charging mechanism.
DEFF Research Database (Denmark)
Rolsted, Kamilla; Rapin, Nicolas; Steffansen, Bente
2011-01-01
Substances that compete for the same saturable intestinal transporters may when dosed together lead to altered permeability and hence influence bioavailability. The aim was to simulate kinetic parameters, i.e. K(m) and J(max), for transporter mediated E(1)S permeability across Caco-2 cells...
Evaluation of the transport matrix method for simulation of ocean biogeochemical tracers
Kvale, Karin F.; Khatiwala, Samar; Dietze, Heiner; Kriest, Iris; Oschlies, Andreas
2017-06-01
Conventional integration of Earth system and ocean models can accrue considerable computational expenses, particularly for marine biogeochemical applications. Offline numerical schemes in which only the biogeochemical tracers are time stepped and transported using a pre-computed circulation field can substantially reduce the burden and are thus an attractive alternative. One such scheme is the transport matrix method (TMM), which represents tracer transport as a sequence of sparse matrix-vector products that can be performed efficiently on distributed-memory computers. While the TMM has been used for a variety of geochemical and biogeochemical studies, to date the resulting solutions have not been comprehensively assessed against their online counterparts. Here, we present a detailed comparison of the two. It is based on simulations of the state-of-the-art biogeochemical sub-model embedded within the widely used coarse-resolution University of Victoria Earth System Climate Model (UVic ESCM). The default, non-linear advection scheme was first replaced with a linear, third-order upwind-biased advection scheme to satisfy the linearity requirement of the TMM. Transport matrices were extracted from an equilibrium run of the physical model and subsequently used to integrate the biogeochemical model offline to equilibrium. The identical biogeochemical model was also run online. Our simulations show that offline integration introduces some bias to biogeochemical quantities through the omission of the polar filtering used in UVic ESCM and in the offline application of time-dependent forcing fields, with high latitudes showing the largest differences with respect to the online model. Differences in other regions and in the seasonality of nutrients and phytoplankton distributions are found to be relatively minor, giving confidence that the TMM is a reliable tool for offline integration of complex biogeochemical models. Moreover, while UVic ESCM is a serial code, the TMM can
Evaluation of the transport matrix method for simulation of ocean biogeochemical tracers
Directory of Open Access Journals (Sweden)
K. F. Kvale
2017-06-01
Full Text Available Conventional integration of Earth system and ocean models can accrue considerable computational expenses, particularly for marine biogeochemical applications. Offline numerical schemes in which only the biogeochemical tracers are time stepped and transported using a pre-computed circulation field can substantially reduce the burden and are thus an attractive alternative. One such scheme is the transport matrix method (TMM, which represents tracer transport as a sequence of sparse matrix–vector products that can be performed efficiently on distributed-memory computers. While the TMM has been used for a variety of geochemical and biogeochemical studies, to date the resulting solutions have not been comprehensively assessed against their online counterparts. Here, we present a detailed comparison of the two. It is based on simulations of the state-of-the-art biogeochemical sub-model embedded within the widely used coarse-resolution University of Victoria Earth System Climate Model (UVic ESCM. The default, non-linear advection scheme was first replaced with a linear, third-order upwind-biased advection scheme to satisfy the linearity requirement of the TMM. Transport matrices were extracted from an equilibrium run of the physical model and subsequently used to integrate the biogeochemical model offline to equilibrium. The identical biogeochemical model was also run online. Our simulations show that offline integration introduces some bias to biogeochemical quantities through the omission of the polar filtering used in UVic ESCM and in the offline application of time-dependent forcing fields, with high latitudes showing the largest differences with respect to the online model. Differences in other regions and in the seasonality of nutrients and phytoplankton distributions are found to be relatively minor, giving confidence that the TMM is a reliable tool for offline integration of complex biogeochemical models. Moreover, while UVic ESCM is a serial
International Nuclear Information System (INIS)
Xu Chang; Li Baoan
2010-01-01
Taking into account more accurately the isospin dependence of nucleon-nucleon interactions in the in-medium many-body force term of the Gogny effective interaction, new expressions for the single-nucleon potential and the symmetry energy are derived. Effects of both the spin (isospin) and the density dependence of nuclear effective interactions on the symmetry potential and the symmetry energy are examined. It is shown that they both play a crucial role in determining the symmetry potential and the symmetry energy at suprasaturation densities. The improved single-nucleon potential will be useful for more accurate simulation of nuclear reactions induced by rare-isotope beams within transport models.
Directory of Open Access Journals (Sweden)
S Hadji
2008-09-01
Full Text Available This study deals with the simulation of transport and interaction betweenbodies considered as a rectangular shape particles, in urban flow. We usedan hydrodynamic two-dimensional finite elements model coupled to theparticles model based on Maxey-Riley equations, and taking into accountof contact between bodies. The finite element discretization is based onthe velocity field richer than pressure field, and the particles displacementsare computed by using a rigid body motion method. A collision strategy isalso developed to handle cases in which bodies touch.
Simulation of the transport of low-energy electrons in various forms of carbon
Energy Technology Data Exchange (ETDEWEB)
Terrissol, M.; Combes, M.A.; Patau, J.P. (Centre de Physique Atomique, Toulouse (France))
1981-10-01
This work describes a Monte Carlo transport simulation of electrons with energies ranging from 10 eV to 30 keV in homogeneous and porous graphites and amorphous carbon. We have used results of Lindhard theory adapted by Ritchie for the free electron model and by Ashley who takes electron bond into account. In the case of porous graphite we have considered the pore crossing as an interaction with the possibility of surface plasmon creation at interfaces. We compare our results with Jacobi experiments and Ashley calculations.
Numerical simulation of sediment transport from Ba Lat Mouth and the process of coastal morphology
International Nuclear Information System (INIS)
Chung, Dang Huu
2008-01-01
This paper presents an application of a 3D numerical model to simulate one vertical layer sediment transport and coastal morphodynamical process for the Hai Hau coastal area located in the north of Vietnam, where a very large amount of suspended sediment is carried into the sea from Ba Lat Mouth every year. Four simulations are based on the real data of waves supplied by the observation station close to Ba Lat Mouth. The conditions of wind and suspended sand concentration at Ba Lat Mouth are basically assumed from practice. The computed results show that the hydrodynamic factors strongly depend on the wind condition and these factors govern the direction and the range of suspended sand transport, especially in the shallow-water region. In the deep-water region this influence is not really clear when the wind force is not strong enough to modify the tidal current. In the area close to Ba Lat Mouth the flow velocity is very large with the maximum flood flow about 2.6 m s −1 and the maximum ebb flow about 1 m s −1 at the mouth, and this is one of the reasons for strong erosion. In the case of tidal flow only, the suspended sand concentration decreases resulting in local deposition. Therefore, the area influenced by suspended transport is small, about 12 km from the mouth. In the condition of wind and waves, the suspended sand transport reaches the end of the computation area within a few days, especially the cases with wind from the north-east-north. Through these simulation results, a common tendency of sediment movement from the north to the south is specified for the Hai Hau coastal area. In addition, the results also show that the coast suffers from strong erosion, especially the region near Ba Lat Mouth. From the simulation results it can be seen that the movement of the Red River sand along the Vietnamese coast is quite possible, which is an answer to a long-standing question. Furthermore, although the suspended sediment concentration is quite large, it is
Energy Technology Data Exchange (ETDEWEB)
Pruess, Karsten
2003-08-08
Numerical simulation has become a widely practiced andaccepted technique for studying flow and transport processes in thevadose zone and other subsurface flow systems. This article discusses asuite of codes, developed primarily at Lawrence Berkeley NationalLaboratory (LBNL), with the capability to model multiphase flows withphase change. We summarize history and goals in the development of theTOUGH codes, and present the governing equations for multiphase,multicomponent flow. Special emphasis is given to space discretization bymeans of integral finite differences (IFD). Issues of code implementationand architecture are addressed, as well as code applications,maintenance, and future developments.
TMCC: a transient three-dimensional neutron transport code by the direct simulation method - 222
International Nuclear Information System (INIS)
Shen, H.; Li, Z.; Wang, K.; Yu, G.
2010-01-01
A direct simulation method (DSM) is applied to solve the transient three-dimensional neutron transport problems. DSM is based on the Monte Carlo method, and can be considered as an application of the Monte Carlo method in the specific type of problems. In this work, the transient neutronics problem is solved by simulating the dynamic behaviors of neutrons and precursors of delayed neutrons during the transient process. DSM gets rid of various approximations which are always necessary to other methods, so it is precise and flexible in the requirement of geometric configurations, material compositions and energy spectrum. In this paper, the theory of DSM is introduced first, and the numerical results obtained with the new transient analysis code, named TMCC (Transient Monte Carlo Code), are presented. (authors)
Turbulence and transport in enhanced confinement regimes of tokamaks: Simulation and theory
International Nuclear Information System (INIS)
Hahm, T.S.; Artun, M.; Beer, M.A.
1996-01-01
An integrated program of theory and computation has been developed to understand the physics responsible for the favorable confinement trends exhibited by, for example, enhanced reversed shear (ERS) plasmas in TFTR and DIII-D. This paper reports on (1) the quantitative assessment of ExB shear suppression of turbulence by comparison of the linear growth rate calculated from the gyrofluid/comprehensive kinetic codes and the experimentally measured shearing rate in TFTR ERS plasmas; (2) the first self-consistent nonlinear demonstration of ion temperature gradient turbulence reduction due to angle P i driven ExB shear by the global gyrokinetic simulation; (3) a revised neoclassical analysis and gyrokinetic particle simulation results in agreement with trends in ERS plasmas; (4) Shafranov shift induced stabilization of trapped electron mode in ERS plasmas calculated by the gyrofluid code; and (5) new nonlinear gyrokinetic equations for turbulence in core transport barriers
Drift-kinetic simulations of axisymmetric plasma transport at the edge of a divertor tokamak
Dorf, M.; Dorr, M.; Ghosh, D.; Hittinger, J.; Lee, W.; Cohen, R.
2017-10-01
Eulerian kinetic calculations are presented for the axisymmetric cross-separatrix transport of plasma at the edge of a tokamak. The simulations are performed with a high-order finite-volume code COGENT that solves the full-F drift-kinetic equation for the ion species including the effects of fully-nonlinear Fokker-Plank ion-ion collisions. The ion kinetic response is coupled to two-dimensional self-consistent electrostatic potential variations, which are obtained from the vorticity equation with the isothermal fluid electron model. The paper also presents recent progress toward the full-edge turbulence code. The slab-geometry 5D version has recently become available and is successfully verified in simulations of the collisionless drift-wave instability. Work performed for USDOE, at LLNL under contract DE-AC52-07NA27344.
Geant4 simulations of the neutron production and transport in the n_TOF spallation target
Lerendegui-Marco, J; Guerrero, C; Quesada,, J , M
2016-01-01
The neutron production and transport in the spallation target of the n TOF facility at CERN has been simulated with Geant4. The results obtained with the different hadronic Physics Lists provided by Geant4 have been compared with the experimental neutron flux in n TOF-EAR1. The best overall agreement in both the absolute value and the energy dependence of the flux from thermal to 1 GeV, is obtained with the INCL++ model coupled with the Fritiof Model(FTFP). This Physics List has been thus used to simulate and study the main features of the new n TOF-EAR2 beam line, currently in its commissioning phase.
Yu, Leiming; Nina-Paravecino, Fanny; Kaeli, David; Fang, Qianqian
2018-01-01
We present a highly scalable Monte Carlo (MC) three-dimensional photon transport simulation platform designed for heterogeneous computing systems. Through the development of a massively parallel MC algorithm using the Open Computing Language framework, this research extends our existing graphics processing unit (GPU)-accelerated MC technique to a highly scalable vendor-independent heterogeneous computing environment, achieving significantly improved performance and software portability. A number of parallel computing techniques are investigated to achieve portable performance over a wide range of computing hardware. Furthermore, multiple thread-level and device-level load-balancing strategies are developed to obtain efficient simulations using multiple central processing units and GPUs. (2018) COPYRIGHT Society of Photo-Optical Instrumentation Engineers (SPIE).
Liu, Yi-Chin; Fan, Jiwen; Zhang, Guang J.; Xu, Kuan-Man; Ghan, Steven J.
2015-04-01
Following Part I, in which 3-D cloud-resolving model (CRM) simulations of a squall line and mesoscale convective complex in the midlatitude continental and the tropical regions are conducted and evaluated, we examine the scale dependence of eddy transport of water vapor, evaluate different eddy transport formulations, and improve the representation of convective transport across all scales by proposing a new formulation that more accurately represents the CRM-calculated eddy flux. CRM results show that there are strong grid-spacing dependencies of updraft and downdraft fractions regardless of altitudes, cloud life stage, and geographical location. As for the eddy transport of water vapor, updraft eddy flux is a major contributor to total eddy flux in the lower and middle troposphere. However, downdraft eddy transport can be as large as updraft eddy transport in the lower atmosphere especially at the mature stage of midlatitude continental convection. We show that the single-updraft approach significantly underestimates updraft eddy transport of water vapor because it fails to account for the large internal variability of updrafts, while a single downdraft represents the downdraft eddy transport of water vapor well. We find that using as few as three updrafts can account for the internal variability of updrafts well. Based on the evaluation with the CRM simulated data, we recommend a simplified eddy transport formulation that considers three updrafts and one downdraft. Such formulation is similar to the conventional one but much more accurately represents CRM-simulated eddy flux across all grid scales.
International Nuclear Information System (INIS)
Chen, Zhenping; Song, Jing; Zheng, Huaqing; Wu, Bin; Hu, Liqin
2015-01-01
Highlights: • The subdivision combines both advantages of uniform and non-uniform schemes. • The grid models were proved to be more efficient than traditional CSG models. • Monte Carlo simulation performance was enhanced by Optimal Spatial Subdivision. • Efficiency gains were obtained for realistic whole reactor core models. - Abstract: Geometry navigation is one of the key aspects of dominating Monte Carlo particle transport simulation performance for large-scale whole reactor models. In such cases, spatial subdivision is an easily-established and high-potential method to improve the run-time performance. In this study, a dedicated method, named Optimal Spatial Subdivision, is proposed for generating numerically optimal spatial grid models, which are demonstrated to be more efficient for geometry navigation than traditional Constructive Solid Geometry (CSG) models. The method uses a recursive subdivision algorithm to subdivide a CSG model into non-overlapping grids, which are labeled as totally or partially occupied, or not occupied at all, by CSG objects. The most important point is that, at each stage of subdivision, a conception of quality factor based on a cost estimation function is derived to evaluate the qualities of the subdivision schemes. Only the scheme with optimal quality factor will be chosen as the final subdivision strategy for generating the grid model. Eventually, the model built with the optimal quality factor will be efficient for Monte Carlo particle transport simulation. The method has been implemented and integrated into the Super Monte Carlo program SuperMC developed by FDS Team. Testing cases were used to highlight the performance gains that could be achieved. Results showed that Monte Carlo simulation runtime could be reduced significantly when using the new method, even as cases reached whole reactor core model sizes
Neutral Transport Simulations of Gas Puff Imaging Experiments on Alcator C-Mod
International Nuclear Information System (INIS)
Stotler, D.P.; LaBombard, B.; Terry, J.L.; Zweben, S.J.
2002-01-01
Visible imaging of gas puffs has been used on the Alcator C-Mod tokamak to characterize edge plasma turbulence, yielding data that can be compared with plasma turbulence codes. Simulations of these experiments with the DEGAS 2 Monte Carlo neutral transport code have been carried out to explore the relationship between the plasma fluctuations and the observed light emission. By imposing two-dimensional modulations on the measured time-average plasma density and temperature profiles, we demonstrate that the spatial structure of the emission cloud reflects that of the underlying turbulence. However, the photon emission rate depends on the plasma density and temperature in a complicated way, and no simple scheme for inferring the plasma parameters directly from the light emission patterns is apparent. The simulations indicate that excited atoms generated by molecular dissociation are a significant source of photons, further complicating interpretation of the gas puff imaging results.Visibl e imaging of gas puffs has been used on the Alcator C-Mod tokamak to characterize edge plasma turbulence, yielding data that can be compared with plasma turbulence codes. Simulations of these experiments with the DEGAS 2 Monte Carlo neutral transport code have been carried out to explore the relationship between the plasma fluctuations and the observed light emission. By imposing two-dimensional modulations on the measured time-average plasma density and temperature profiles, we demonstrate that the spatial structure of the emission cloud reflects that of the underlying turbulence. However, the photon emission rate depends on the plasma density and temperature in a complicated way, and no simple scheme for inferring the plasma parameters directly from the light emission patterns is apparent. The simulations indicate that excited atoms generated by molecular dissociation are a significant source of photons, further complicating interpretation of the gas puff imaging results
Crider, Dennis; Foster, John V.
2012-01-01
In-flight loss of control remains the leading contributor to aviation accident fatalities, with stall upsets being the leading causal factor. The February 12, 2009. Colgan Air, Inc., Continental Express flight 3407 accident outside Buffalo, New York, brought this issue to the forefront of public consciousness and resulted in recommendations from the National Transportation Safety Board to conduct training that incorporates stalls that are fully developed and develop simulator standards to support such training. In 2010, Congress responded to this accident with Public Law 11-216 (Section 208), which mandates full stall training for Part 121 flight operations. Efforts are currently in progress to develop recommendations on implementation of stall training for airline pilots. The International Committee on Aviation Training in Extended Envelopes (ICATEE) is currently defining simulator fidelity standards that will be necessary for effective stall training. These recommendations will apply to all civil transport aircraft including straight-wing turboprop aircraft. Government-funded research over the previous decade provides a strong foundation for stall/post-stall simulation for swept-wing, conventional tail jets to respond to this mandate, but turboprops present additional and unique modeling challenges. First among these challenges is the effect of power, which can provide enhanced flow attachment behind the propellers. Furthermore, turboprops tend to operate for longer periods in an environment more susceptible to ice. As a result, there have been a significant number of turboprop accidents as a result of the early (lower angle of attack) stalls in icing. The vulnerability of turboprop configurations to icing has led to studies on ice accumulation and the resulting effects on flight behavior. Piloted simulations of these effects have highlighted the important training needs for recognition and mitigation of icing effects, including the reduction of stall margins
Numerical simulation of two-phase multicomponent flow with reactive transport in porous media
International Nuclear Information System (INIS)
Vostrikov, Viatcheslav
2014-01-01
The subject of this thesis is the numerical simulation of water-gas flow in the subsurface together with chemical reactions. The subject has applications to various situations in environmental modeling, though we are mainly concerned with CO 2 storage in deep saline aquifers. In Carbon Capture and Storage studies, CO 2 is first captured from its sources of origin, transport in liquefied form and injected as gas under high pressure in deep saline aquifers. Numerical simulation is an essential tool to make sure that gaseous CO 2 will remain trapped for several hundreds or thousands of years. Several trapping mechanisms can be brought to bear to achieve this goal. Of particular interest in this thesis are solubility trapping (whereby gaseous CO 2 dissolves in the brine as it moves upward) and, on a longer term, mineral trapping (which causes CO 2 to react with the surrounding rock to form minerals such as calcite). Thus, understanding how CO 2 reacts chemically becomes an important issue for its long term fate. The thesis is composed of four chapters. The first chapter is an introduction to multicomponent two-phase flow in porous media, with or without chemical reactions. It presents a review of the existing literature, and gives an outline of the whole thesis. Chapter 2 presents a quantitative discussion of the physical and chemical phenomena involved, and of their mathematical modeling. The model we use is that of two-phase two-component flow in porous media, coupled to reactive transport. This model leads to a large set of partial differential equations, coupled to algebraic equations, describing the evolution of the concentration of each species at each grid point. A direct solution of this problem (a fully coupled solution) is possible, but presents many difficulties form the numerical point of view. Moreover, it makes it difficult to reuse codes already written, and validated, to simulate the simpler phenomena of (uncoupled) two-phase flow and reactive transport
Simulating the fate and transport of TCE from groundwater to indoor air.
Yu, Soonyoung; Unger, Andre J A; Parker, Beth
2009-07-21
This work provides an exploratory analysis on the relative importance of various factors controlling the fate and transport of volatile organic contaminants (in this case, TCE) from a DNAPL source zone located below the water table and into the indoor air. The analysis is conducted using the multi-phase compositional model CompFlow Bio, with the base scenario problem geometry reminiscent of a field experiment conducted by Rivett [Rivett, M.O., (1995), Soil-gas signatures from volatile chlorinated solvents: Borden field experiments. Groundwater, 33(1), 84-98.] at the Borden aquifer where groundwater was observed to transport a contaminant plume a substantial distance without vertical mass transport of the contaminant across the capillary fringe and into the vadose zone. Results for the base scenario model indicate that the structure of the permeability field was largely responsible for deflecting the groundwater plume upward towards the capillary fringe, permitting aqueous phase diffusion to transport the TCE into the vadose zone. Alternative permeability realizations, generated as part of a Monte Carlo simulation process, at times deflected the groundwater plume downwards causing the extended thickness of the saturated zone to insulate the vadose zone from exposure to the TCE by upward diffusive transport. Comparison of attenuation coefficients calculated using the CompFlow Bio and Johnson and Ettinger [Johnson, P.C. and Ettinger, R.A., (1991), Heuristic model for predicting the intrusion rate of contaminant vapors into buildings. Environmental Science and Technology, 25, 1445-1452.] heuristic model exhibited fortuitous agreement for the base scenario problem geometry, with this agreement diverging for the alternative permeability realizations as well as when parameters such as the foundation slab fracture aperture, the indoor air pressure drop, the capillary fringe thickness, and the infiltration rate were varied over typical ranges.
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)
Simulating endosulfan transport in runoff from cotton fields in Australia with the GLEAMS model.
Connolly, R D; Kennedy, I R; Silburn, D M; Simpson, B W; Freebairn, D M
2001-01-01
Endosulfan (6,7,8,9,10,10-hexachloro-1,5,5a,6,9,9a-hexahydro-6,9methano-2,4,3-benzodioxathiepin 3-oxide), a pesticide that is highly toxic to aquatic organisms, is widely used in the cotton (Gossypium hirsutum L.) industry in Australia and is a risk to the downstream riverine environment. We used the GLEAMS model to evaluate the effectiveness of a range of management scenarios aimed at minimizing endosulfan transport in runoff at the field scale. The field management scenarios simulated were (i) Conventional, bare soil at the beginning of the cotton season and seven irrigations per season; (ii) Improved Irrigation, irrigation amounts reduced and frequency increased to reduce runoff from excess irrigation; (iii) Dryland, no irrigation; (iv) Stubble Retained, increased soil cover created by retaining residue from the previous crop or a specially planted winter cover crop; and (v) Reduced Sprays, a fewer number of sprays. Stubble Retained was the most effective scenario for minimizing endosulfan transport because infiltration was increased and erosion reduced, and the stubble intercepted and neutralized a proportion of the applied endosulfan. Reducing excess irrigation reduced annual export rates by 80 to 90%, but transport in larger storm events was still high. Reducing the number of pesticide applications only reduced transport when three or fewer sprays were applied. We conclude that endosulfan transport from cotton farms can be minimized with a combination of field management practices that reduce excess irrigation and concentration of pesticide on the soil at any point in time; however, discharges, probably with endosulfan concentrations exceeding guideline values, will still occur in storm events.
Directory of Open Access Journals (Sweden)
Nam Huynh
2015-10-01
Full Text Available Agent based modelling has been widely accepted as a promising tool for urban planning purposes thanks to its capability to provide sophisticated insights into the social behaviours and the interdependencies that characterise urban systems. In this paper, we report on an agent based model, called TransMob, which explicitly simulates the mutual dynamics between demographic evolution, transport demands, housing needs and the eventual change in the average satisfaction of the residents of an urban area. The ability to reproduce such dynamics is a unique feature that has not been found in many of the like agent based models in the literature. TransMob, is constituted by six major modules: synthetic population, perceived liveability, travel diary assignment, traffic micro-simulator, residential location choice, and travel mode choice. TransMob is used to simulate the dynamics of a metropolitan area in South East of Sydney, Australia, in 2006 and 2011, with demographic evolution. The results are favourably compared against survey data for the area in 2011, therefore validating the capability of TransMob to reproduce the observed complexity of an urban area. We also report on the application of TransMob to simulate various hypothetical scenarios of urban planning policies. We conclude with discussions on current limitations of TransMob, which serve as suggestions for future developments.
Comparison of TITAN hybrid deterministic transport code and MCNP5 for simulation of SPECT
International Nuclear Information System (INIS)
Royston, K.; Haghighat, A.; Yi, C.
2010-01-01
Traditionally, Single Photon Emission Computed Tomography (SPECT) simulations use Monte Carlo methods. The hybrid deterministic transport code TITAN has recently been applied to the simulation of a SPECT myocardial perfusion study. The TITAN SPECT simulation uses the discrete ordinates formulation in the phantom region and a simplified ray-tracing formulation outside of the phantom. A SPECT model has been created in the Monte Carlo Neutral particle (MCNP)5 Monte Carlo code for comparison. In MCNP5 the collimator is directly modeled, but TITAN instead simulates the effect of collimator blur using a circular ordinate splitting technique. Projection images created using the TITAN code are compared to results using MCNP5 for three collimator acceptance angles. Normalized projection images for 2.97 deg, 1.42 deg and 0.98 deg collimator acceptance angles had maximum relative differences of 21.3%, 11.9% and 8.3%, respectively. Visually the images are in good agreement. Profiles through the projection images were plotted to find that the TITAN results followed the shape of the MCNP5 results with some differences in magnitude. A timing comparison on 16 processors found that the TITAN code completed the calculation 382 to 2787 times faster than MCNP5. Both codes exhibit good parallel performance. (author)
The programme library for numerical simulation of charged particle dynamics in transportation lines
International Nuclear Information System (INIS)
Aleksandrov, V.S.; Shevtsov, V.F.; Shirkov, G.D.; Batygin, Yu.K.
1998-01-01
The description of a PC codes library to simulate the beam transportation of charged particles is presented. The codes are realized on IBM PC in Visual Basic common interface. It is destined for the simulation and optimization of beam dynamics and based on the successive and consistent use of two methods: the momentum method of distribution functions (RMS technique) and the particle-particle method (PP-Method). The library allows to calculate the RMS parameters of electron and ion beams, passing through a set of quadrupoles, solenoids, bends, accelerating sections. The RMS code is a fast code very suitable for the first test, design and optimization of the beam line parameters. The PP code requires more time for execution but provides a high accuracy of simulation taking into account the space charge effects, aberrations and beam losses. One of the main advantages of PP code presented here is an ability to simulate a real multicomponent beam of different masses and charged states of ions from ion sources
SciDAC GSEP: Gyrokinetic Simulation of Energetic Particle Turbulence and Transport
Energy Technology Data Exchange (ETDEWEB)
Lin, Zhihong [Univ. of California, Irvine, CA (United States)
2017-12-30
Energetic particle (EP) confinement is a key physics issue for burning plasma experiment ITER, the crucial next step in the quest for clean and abundant energy, since ignition relies on self-heating by energetic fusion products (α-particles). Due to the strong coupling of EP with burning thermal plasmas, plasma confinement property in the ignition regime is one of the most uncertain factors when extrapolating from existing fusion devices to the ITER tokamak. EP population in current tokamaks are mostly produced by auxiliary heating such as neutral beam injection (NBI) and radio frequency (RF) heating. Remarkable progress in developing comprehensive EP simulation codes and understanding basic EP physics has been made by two concurrent SciDAC EP projects GSEP funded by the Department of Energy (DOE) Office of Fusion Energy Science (OFES), which have successfully established gyrokinetic turbulence simulation as a necessary paradigm shift for studying the EP confinement in burning plasmas. Verification and validation have rapidly advanced through close collaborations between simulation, theory, and experiment. Furthermore, productive collaborations with computational scientists have enabled EP simulation codes to effectively utilize current petascale computers and emerging exascale computers. We review here key physics progress in the GSEP projects regarding verification and validation of gyrokinetic simulations, nonlinear EP physics, EP coupling with thermal plasmas, and reduced EP transport models. Advances in high performance computing through collaborations with computational scientists that enable these large scale electromagnetic simulations are also highlighted. These results have been widely disseminated in numerous peer-reviewed publications including many Phys. Rev. Lett. papers and many invited presentations at prominent fusion conferences such as the biennial International Atomic Energy Agency (IAEA) Fusion Energy Conference and the annual meeting of the
Strahan, Susan E.; Douglass, Anne R.
2003-01-01
The Global Modeling Initiative has integrated two 35-year simulations of an ozone recovery scenario with an offline chemistry and transport model using two different meteorological inputs. Physically based diagnostics, derived from satellite and aircraft data sets, are described and then used to evaluate the realism of temperature and transport processes in the simulations. Processes evaluated include barrier formation in the subtropics and polar regions, and extratropical wave-driven transport. Some diagnostics are especially relevant to simulation of lower stratospheric ozone, but most are applicable to any stratospheric simulation. The temperature evaluation, which is relevant to gas phase chemical reactions, showed that both sets of meteorological fields have near climatological values at all latitudes and seasons at 30 hPa and below. Both simulations showed weakness in upper stratospheric wave driving. The simulation using input from a general circulation model (GMI(sub GCM)) showed a very good residual circulation in the tropics and northern hemisphere. The simulation with input from a data assimilation system (GMI(sub DAS)) performed better in the midlatitudes than at high latitudes. Neither simulation forms a realistic barrier at the vortex edge, leading to uncertainty in the fate of ozone-depleted vortex air. Overall, tracer transport in the offline GMI(sub GCM) has greater fidelity throughout the stratosphere than the GMI(sub DAS).
International Nuclear Information System (INIS)
Hirata, Yosuke; Nakahara, Katsuhiko; Sano, Akira; Sato, Mitsuyoshi; Aoyama, Yoshio; Miyamoto, Yasuaki; Yamaguchi, Hiromi; Nanbu, Kenichi; Takahashi, Hiroyuki; Oda, Akinori
2007-01-01
An innovative alpha radioactivity monitor for clearance level inspection has been developed. This apparatus measures an ion current resulting from air ionization by alpha particles. Ions generated in the measurement chamber of about 1 m 3 in volume are transported by airflow to a sensor and measured. This paper presents computational estimation of ion transport efficiencies for two pipes with different lengths, the inner surfaces of which were covered with a thin layer of uranium. These ion transport efficiencies were compared with those experimentally obtained for the purpose of our model validation. Good agreement was observed between transport efficiencies from simulations and those experimentally estimated. Dependence of the transport efficiencies on the region of uranium coating was also examined, based on which anticipated errors arising from unclear positions of contamination are also discussed. (author)
Collatz, G. James; Kawa, R.
2007-01-01
Progress in better determining CO2 sources and sinks will almost certainly rely on utilization of more extensive and intensive CO2 and related observations including those from satellite remote sensing. Use of advanced data requires improved modeling and analysis capability. Under NASA Carbon Cycle Science support we seek to develop and integrate improved formulations for 1) atmospheric transport, 2) terrestrial uptake and release, 3) biomass and 4) fossil fuel burning, and 5) observational data analysis including inverse calculations. The transport modeling is based on meteorological data assimilation analysis from the Goddard Modeling and Assimilation Office. Use of assimilated met data enables model comparison to CO2 and other observations across a wide range of scales of variability. In this presentation we focus on the short end of the temporal variability spectrum: hourly to synoptic to seasonal. Using CO2 fluxes at varying temporal resolution from the SIB 2 and CASA biosphere models, we examine the model's ability to simulate CO2 variability in comparison to observations at different times, locations, and altitudes. We find that the model can resolve much of the variability in the observations, although there are limits imposed by vertical resolution of boundary layer processes. The influence of key process representations is inferred. The high degree of fidelity in these simulations leads us to anticipate incorporation of realtime, highly resolved observations into a multiscale carbon cycle analysis system that will begin to bridge the gap between top-down and bottom-up flux estimation, which is a primary focus of NACP.
Energy Technology Data Exchange (ETDEWEB)
Lu, Tianfeng [Univ. of Connecticut, Storrs, CT (United States)
2017-02-16
The goal of the proposed research is to create computational flame diagnostics (CFLD) that are rigorous numerical algorithms for systematic detection of critical flame features, such as ignition, extinction, and premixed and non-premixed flamelets, and to understand the underlying physicochemical processes controlling limit flame phenomena, flame stabilization, turbulence-chemistry interactions and pollutant emissions etc. The goal has been accomplished through an integrated effort on mechanism reduction, direct numerical simulations (DNS) of flames at engine conditions and a variety of turbulent flames with transport fuels, computational diagnostics, turbulence modeling, and DNS data mining and data reduction. The computational diagnostics are primarily based on the chemical explosive mode analysis (CEMA) and a recently developed bifurcation analysis using datasets from first-principle simulations of 0-D reactors, 1-D laminar flames, and 2-D and 3-D DNS (collaboration with J.H. Chen and S. Som at Argonne, and C.S. Yoo at UNIST). Non-stiff reduced mechanisms for transportation fuels amenable for 3-D DNS are developed through graph-based methods and timescale analysis. The flame structures, stabilization mechanisms, local ignition and extinction etc., and the rate controlling chemical processes are unambiguously identified through CFLD. CEMA is further employed to segment complex turbulent flames based on the critical flame features, such as premixed reaction fronts, and to enable zone-adaptive turbulent combustion modeling.
Proton generation and transport in the fuel cell environment: atomistic computer simulations
Spohr, Eckhard
2007-12-01
Hydrogen atoms in direct methanol fuel cells are produced ’in situ’ by dissociation of methanol on precious metal catalysts (Pt, Pt/Ru) in an aqueous environment. The abstraction of the first hydrogen atom via C H bond cleavage is generally considered to be the rate-limiting step of dissociative methanol adsorption on the catalyst surface. This oxidation reaction on platinum particles in a fuel cell is investigated by means of a combined approach of classical molecular dynamics (MD) simulations and ab initio calculations in order to obtain an understanding of the role of the solvent for the stabilization of intermediates and for the enhancement of proton desorption from the catalyst surface and subsequent transfer into the nearby polymer electrolyte membrane (PEM). The anodically generated protons need to migrate efficiently through the membrane to the cathode were they are consumed. At the same time water and methanol (in a direct methanol fuel cell) transport should be slow. Humidified PEMs are considered to consist of a nanometer-scale phase-separated bicontinuous network of polymer regions providing structural integrity, and of aqueous regions providing the pathways for proton conduction. MD simulations provide a powerful theoretical tool for the investigation and clarification of the relationship between molecular structure and these transport phenomena. In order to atomistically model larger fractions of a humidified PEM, a coarse-grained model of humidified polymer electrolyte membranes has been developed.
Full-dispersion Monte Carlo simulation of phonon transport in micron-sized graphene nanoribbons
Energy Technology Data Exchange (ETDEWEB)
Mei, S., E-mail: smei4@wisc.edu; Knezevic, I., E-mail: knezevic@engr.wisc.edu [Department of Electrical and Computer Engineering, University of Wisconsin-Madison, Madison, Wisconsin 53706 (United States); Maurer, L. N. [Department of Physics, University of Wisconsin-Madison, Madison, Wisconsin 53706 (United States); Aksamija, Z. [Department of Electrical and Computer Engineering, University of Massachusetts-Amherst, Amherst, Massachusetts 01003 (United States)
2014-10-28
We simulate phonon transport in suspended graphene nanoribbons (GNRs) with real-space edges and experimentally relevant widths and lengths (from submicron to hundreds of microns). The full-dispersion phonon Monte Carlo simulation technique, which we describe in detail, involves a stochastic solution to the phonon Boltzmann transport equation with the relevant scattering mechanisms (edge, three-phonon, isotope, and grain boundary scattering) while accounting for the dispersion of all three acoustic phonon branches, calculated from the fourth-nearest-neighbor dynamical matrix. We accurately reproduce the results of several experimental measurements on pure and isotopically modified samples [S. Chen et al., ACS Nano 5, 321 (2011);S. Chen et al., Nature Mater. 11, 203 (2012); X. Xu et al., Nat. Commun. 5, 3689 (2014)]. We capture the ballistic-to-diffusive crossover in wide GNRs: room-temperature thermal conductivity increases with increasing length up to roughly 100 μm, where it saturates at a value of 5800 W/m K. This finding indicates that most experiments are carried out in the quasiballistic rather than the diffusive regime, and we calculate the diffusive upper-limit thermal conductivities up to 600 K. Furthermore, we demonstrate that calculations with isotropic dispersions overestimate the GNR thermal conductivity. Zigzag GNRs have higher thermal conductivity than same-size armchair GNRs, in agreement with atomistic calculations.
Wissmeier, L. C.; Barry, D. A.
2009-12-01
Computer simulations of water availability and quality play an important role in state-of-the-art water resources management. However, many of the most utilized software programs focus either on physical flow and transport phenomena (e.g., MODFLOW, MT3DMS, FEFLOW, HYDRUS) or on geochemical reactions (e.g., MINTEQ, PHREEQC, CHESS, ORCHESTRA). In recent years, several couplings between both genres of programs evolved in order to consider interactions between flow and biogeochemical reactivity (e.g., HP1, PHWAT). Software coupling procedures can be categorized as ‘close couplings’, where programs pass information via the memory stack at runtime, and ‘remote couplings’, where the information is exchanged at each time step via input/output files. The former generally involves modifications of software codes and therefore expert programming skills are required. We present a generic recipe for remotely coupling the PHREEQC geochemical modeling framework and flow and solute transport (FST) simulators. The iterative scheme relies on operator splitting with continuous re-initialization of PHREEQC and the FST of choice at each time step. Since PHREEQC calculates the geochemistry of aqueous solutions in contact with soil minerals, the procedure is primarily designed for couplings to FST’s for liquid phase flow in natural environments. It requires the accessibility of initial conditions and numerical parameters such as time and space discretization in the input text file for the FST and control of the FST via commands to the operating system (batch on Windows; bash/shell on Unix/Linux). The coupling procedure is based on PHREEQC’s capability to save the state of a simulation with all solid, liquid and gaseous species as a PHREEQC input file by making use of the dump file option in the TRANSPORT keyword. The output from one reaction calculation step is therefore reused as input for the following reaction step where changes in element amounts due to advection
Chung, Christopher A.; Marwaha, Shweta
2005-01-01
This paper describes an interactive multimedia simulator for air transportation bomb threat training. The objective of this project is to improve the air transportation sector s capability to respond to bomb threats received by commercial airports and aircraft. The simulator provides realistic training on receiving and responding to a variety of bomb threats that might not otherwise be possible due to time, cost, or operational constraints. Validation analysis indicates that the use of the simulator resulted in statistically significant increases in individual ability to respond to these types of bomb threats.
Kinetic Monte Carlo simulation of single-electron multiple-trapping transport in disordered media
Javadi, Mohammad; Abdi, Yaser
2017-12-01
The conventional single-particle Monte Carlo simulation of charge transport in disordered media is based on the truncated density of localized states (DOLS) which benefits from very short time execution. Although this model successfully clarifies the properties of electron transport in moderately disordered media, it overestimates the electron diffusion coefficient for strongly disordered media. The origin of this deviation is discussed in terms of zero-temperature approximation in the truncated DOLS and the ignorance of spatial occupation of localized states. Here, based on the multiple-trapping regime we introduce a modified single-particle kinetic Monte Carlo model that can be used to investigate the electron transport in any disordered media independent from the value of disorder parameter. In the proposed model, instead of using a truncated DOLS we imply the raw DOLS. In addition, we have introduced an occupation index for localized states to consider the effect of spatial occupation of trap sites. The proposed model is justified in a simple cubic lattice of trap sites for broad interval of disorder parameters, Fermi levels, and temperatures.
Flux expansion effect on turbulent transport in 3D global simulations
Directory of Open Access Journals (Sweden)
D. Galassi
2017-08-01
Full Text Available The flux expansion effect on the Scrape-Off Layer equilibrium is inspected through TOKAM3X 3D turbulence simulations. Three magnetic equilibria with analytically controlled flux expansion are built, representing respectively a positive, a null and a negative Shafranov shift. Turbulent E × B fluxes across flux surfaces show similar amplitudes and poloidal distributions in all cases. The ballooning nature of the interchange instability is recovered, with an enhancement of turbulence in the vicinity of the limiter, probably due to a Kelvin–Helmoltz instability. Interestingly, the poloidally averaged density decay length is found to be shorter almost by a factor 2 in the case of flux surfaces compressed at the low-field side midplane, with respect to the opposite case, indicating the presence of unfavorable conditions for the turbulent transport. The difference in the magnetic field line shape is pointed out as a mechanism which affects the turbulent transport across the flux surfaces. Indeed the unstable region has a larger parallel extension when flux expansion in the low-field side is larger. Moreover, the configuration with a lower magnetic shear at the low-field side midplane shows a more unstable behavior. The role of this parameter in turbulence stabilization is qualitatively evaluated. The difference in the distribution of transport along the parallel direction is shown to affect also the parallel flows, which are analyzed for the three proposed cases.
Directory of Open Access Journals (Sweden)
Shalini Kurapati
2018-02-01
Full Text Available Synchromodality is described as a network of well-synchronised and interconnected transportation modes. One of the most important advantages of synchromodality is the development of a sustainable transportation system. Given the numerous stakeholders and network interdependencies within freight transport corridors, achieving efficient coordination and management is complex. In this paper, we regard information exchange as one of the main enablers of collaboration between the infrastructure managers. We developed a digital single-player simulation game called “Modal Manager” comprising logistic service providers and infrastructure managers. Each player takes over the role of an infrastructure manager who must use information provision as a tool to control flows in a network where various planned and unplanned disruptions occur. We include the game in a session where participants are able to interact with the game and with each other. The first gameplay session with Dutch experts revealed that infrastructure managers perceive synchromodality as a way to cope with disruptions more efficiently. On the other hand, the concept of synchromodal corridor management is ambiguous and various legal and governance barriers exist that hinder its implementation.
A hybrid transport-diffusion method for Monte Carlo radiative-transfer simulations
International Nuclear Information System (INIS)
Densmore, Jeffery D.; Urbatsch, Todd J.; Evans, Thomas M.; Buksas, Michael W.
2007-01-01
Discrete Diffusion Monte Carlo (DDMC) is a technique for increasing the efficiency of Monte Carlo particle-transport simulations in diffusive media. If standard Monte Carlo is used in such media, particle histories will consist of many small steps, resulting in a computationally expensive calculation. In DDMC, particles take discrete steps between spatial cells according to a discretized diffusion equation. Each discrete step replaces many small Monte Carlo steps, thus increasing the efficiency of the simulation. In addition, given that DDMC is based on a diffusion equation, it should produce accurate solutions if used judiciously. In practice, DDMC is combined with standard Monte Carlo to form a hybrid transport-diffusion method that can accurately simulate problems with both diffusive and non-diffusive regions. In this paper, we extend previously developed DDMC techniques in several ways that improve the accuracy and utility of DDMC for nonlinear, time-dependent, radiative-transfer calculations. The use of DDMC in these types of problems is advantageous since, due to the underlying linearizations, optically thick regions appear to be diffusive. First, we employ a diffusion equation that is discretized in space but is continuous in time. Not only is this methodology theoretically more accurate than temporally discretized DDMC techniques, but it also has the benefit that a particle's time is always known. Thus, there is no ambiguity regarding what time to assign a particle that leaves an optically thick region (where DDMC is used) and begins transporting by standard Monte Carlo in an optically thin region. Also, we treat the interface between optically thick and optically thin regions with an improved method, based on the asymptotic diffusion-limit boundary condition, that can produce accurate results regardless of the angular distribution of the incident Monte Carlo particles. Finally, we develop a technique for estimating radiation momentum deposition during the
Hall-Effect Thruster Simulations with 2-D Electron Transport and Hydrodynamic Ions
Mikellides, Ioannis G.; Katz, Ira; Hofer, Richard H.; Goebel, Dan M.
2009-01-01
A computational approach that has been used extensively in the last two decades for Hall thruster simulations is to solve a diffusion equation and energy conservation law for the electrons in a direction that is perpendicular to the magnetic field, and use discrete-particle methods for the heavy species. This "hybrid" approach has allowed for the capture of bulk plasma phenomena inside these thrusters within reasonable computational times. Regions of the thruster with complex magnetic field arrangements (such as those near eroded walls and magnets) and/or reduced Hall parameter (such as those near the anode and the cathode plume) challenge the validity of the quasi-one-dimensional assumption for the electrons. This paper reports on the development of a computer code that solves numerically the 2-D axisymmetric vector form of Ohm's law, with no assumptions regarding the rate of electron transport in the parallel and perpendicular directions. The numerical challenges related to the large disparity of the transport coefficients in the two directions are met by solving the equations in a computational mesh that is aligned with the magnetic field. The fully-2D approach allows for a large physical domain that extends more than five times the thruster channel length in the axial direction, and encompasses the cathode boundary. Ions are treated as an isothermal, cold (relative to the electrons) fluid, accounting for charge-exchange and multiple-ionization collisions in the momentum equations. A first series of simulations of two Hall thrusters, namely the BPT-4000 and a 6-kW laboratory thruster, quantifies the significance of ion diffusion in the anode region and the importance of the extended physical domain on studies related to the impact of the transport coefficients on the electron flow field.
Mesoscale plasma dynamics, transport barriers and zonal flows: simulations and paradigms
Energy Technology Data Exchange (ETDEWEB)
Thyagaraja, A.; Knight, P.J. [Euratom/Ukaea Fusion Association, Culham Science Centre, Abingdon, OX (United Kingdom); Loureiro, N. [Plasma Physics Group, Imperial College of Science, Technology and Medicine, London (United Kingdom)
2004-06-01
Tokamaks are magnetic confinement fusion devices which seek to produce power from fusion reactions between the isotopes of hydrogen (deuterium and tritium). The understanding of turbulent transport processes which govern the energy, momentum and current distributions in tokamak plasmas is important to optimising the economically viable design of future power plants based on the tokamak concept. With the advent of powerful modern computers it has become possible to model the plasma dynamics on the so-called 'mesoscale' which consists of electromagnetic turbulence with wavelengths intermediate to the ion gyro radius and the system size of typical tokamaks. This paper attempts to describe one such approach which evolves the two-fluid model of a tokamak plasma globally (i.e., both on the macro-scale and the mesoscale), using a nonlinear, electromagnetic, three-dimensional code CUTIE. Recent researches, both theoretical and experimental, on tokamaks indicate the spontaneous (or, externally induced) generation of so-called 'zonal flows', which, under well-defined conditions, can lead to substantial reduction of turbulent transport in localized regions known as transport barriers. This type of confinement enhancement is of great importance in the design and construction of practical fusion power plants and has been the subject of intensive study. In addition to the computational approach based on CUTIE simulations, we also describe some simpler paradigmatic models which are designed to illustrate the genesis of zonal flows by characteristic drift wave fluctuations and the effects of such highly sheared advective flows on the system dynamics. These models help one to understand in a much clearer fashion the rather complex processes simulated by CUTIE. (authors)
Leitherer, S.; Jäger, C. M.; Krause, A.; Halik, M.; Clark, T.; Thoss, M.
2017-11-01
In weakly interacting organic semiconductors, static disorder and dynamic disorder often have an important impact on transport properties. Describing charge transport in these systems requires an approach that correctly takes structural and electronic fluctuations into account. Here, we present a multiscale method based on a combination of molecular-dynamics simulations, electronic-structure calculations, and a transport theory that uses time-dependent nonequilibrium Green's functions. We apply the methodology to investigate charge transport in C60-containing self-assembled monolayers, which are used in organic field-effect transistors.
DEFF Research Database (Denmark)
Leitherer, Susanne; Jager, C. M.; Krause, A.
2017-01-01
In weakly interacting organic semiconductors, static disorder and dynamic disorder often have an important impact on transport properties. Describing charge transport in these systems requires an approach that correctly takes structural and electronic fluctuations into account. Here, we present...... a multiscale method based on a combination of molecular-dynamics simulations, electronic-structure calculations, and a transport theory that uses time-dependent nonequilibrium Green's functions. We apply the methodology to investigate charge transport in C-60-containing self-assembled monolayers, which...
International Nuclear Information System (INIS)
Roncali, Emilie; Schmall, Jeffrey P; Viswanath, Varsha; Berg, Eric; Cherry, Simon R
2014-01-01
Current developments in positron emission tomography focus on improving timing performance for scanners with time-of-flight (TOF) capability, and incorporating depth-of-interaction (DOI) information. Recent studies have shown that incorporating DOI correction in TOF detectors can improve timing resolution, and that DOI also becomes more important in long axial field-of-view scanners. We have previously reported the development of DOI-encoding detectors using phosphor-coated scintillation crystals; here we study the timing properties of those crystals to assess the feasibility of providing some level of DOI information without significantly degrading the timing performance. We used Monte Carlo simulations to provide a detailed understanding of light transport in phosphor-coated crystals which cannot be fully characterized experimentally. Our simulations used a custom reflectance model based on 3D crystal surface measurements. Lutetium oxyorthosilicate crystals were simulated with a phosphor coating in contact with the scintillator surfaces and an external diffuse reflector (teflon). Light output, energy resolution, and pulse shape showed excellent agreement with experimental data obtained on 3 × 3 × 10 mm 3 crystals coupled to a photomultiplier tube. Scintillator intrinsic timing resolution was simulated with head-on and side-on configurations, confirming the trends observed experimentally. These results indicate that the model may be used to predict timing properties in phosphor-coated crystals and guide the coating for optimal DOI resolution/timing performance trade-off for a given crystal geometry. Simulation data suggested that a time stamp generated from early photoelectrons minimizes degradation of the timing resolution, thus making this method potentially more useful for TOF-DOI detectors than our initial experiments suggested. Finally, this approach could easily be extended to the study of timing properties in other scintillation crystals, with a
Simulating Landscape Sediment Transport Capacity by Using a Modified SWAT Model.
Bonumá, Nadia B; Rossi, Colleen G; Arnold, Jeffrey G; Reichert, José M; Minella, Jean P; Allen, Peter M; Volk, Martin
2014-01-01
Sediment delivery from hillslopes to rivers is spatially variable and may lead to long-term delays between initial erosion and related sediment yield at the watershed outlet. Consideration of spatial variability is important for developing sound strategies for water quality improvement and soil protection at the watershed scale. Hence, the Soil and Water Assessment Tool (SWAT) was modified and tested in this study to simulate the landscape transport capacity of sediment. The study area was the steeply sloped Arroio Lino watershed in southern Brazil. Observed sediment yield data at the watershed outlet were used to calibrate and validate a modified SWAT model. For the calibration period, the modified model performed better than the unaltered SWAT2009 version; the models achieved Nash-Sutcliffe efficiency (NSE) values of 0.7 and -0.1, respectively. Nash-Sutcliffe efficiencies were less for the validation period, but the modified model's NSE was higher than the unaltered model (-1.4 and -12.1, respectively). Despite the relatively low NSE values, the results of this first test are promising because the model modifications lowered the percent bias in sediment yield from 73 to 18%. Simulation results for the modified model indicated that approximately 60% of the mobilized soil is deposited along the landscape before it reaches the river channels. This research demonstrates the modified model's ability to simulate sediment yield in watersheds with steep slopes. The results suggest that integration of the sediment deposition routine in SWAT increases accuracy in steeper areas while significantly improving its ability to predict the spatial distribution of sediment deposition areas. Further work is needed regarding (i) improved strategies for spatially distributed sediment transport measurements (for improving process knowledge and model evaluation) and (ii) extensive model tests in other well instrumented experimental watersheds with differing topographic configurations
Li, Zhelong; Zhang, Dongxiao; Li, Xiqing
2010-02-15
Advances in pore structure characterization and lattice-Boltzmann (LB) simulations of flow fields in pore spaces are making mechanistic simulations of colloid transport in real porous media a realistic goal. The primary challenge to reach this goal may be the computational demand of LB flow simulations in discretized porous medium domains at an assemblage scale. In this work, flow fields in simple cubic and dense packing systems were simulated at different discretization resolutions using the LB method. The simulated flow fields were incorporated into to a three-dimensional particle tracking model to simulate colloid transport in the two systems. The simulated colloid deposition tended to become asymptotic at a critical discretization resolution (voxel-grain size ratio = 0.01) at groundwater flow regimes for colloids down to submicrometer level under favorable conditions and down to around 1 microm under unfavorable conditions. The average simulated fluid velocities near grain surfaces were extracted to explain the sensitivities of simulated depositions to space discretization under both conditions. At the critical discretization resolution, current computation capacity would allow flow simulations and particle tracking in assemblage porous medium domains. In addition, particle tracking simulations revealed that colloids may be retained in flow vortices under conditions both favorable and unfavorable for deposition. Colloid retention in flow vortices has been proposed only very recently. Here we provide a mechanistic confirmation to this novel retention process.
Boussen, Salah; Coulange, Mathieu; Fournier, Marc; Gainnier, Marc; Michelet, Pierre; Micoli, Christophe; Negrel, Lionel
2014-08-01
Previous studies on ventilators used for air transport showed significant effects of altitude, in particular with regard to accuracy of the tidal volume (VT) and breathing frequency. The aim of the study was to evaluate transport ventilators under hypobaric conditions. We conducted a bench study of 6 transport ventilators in a Comex hypobaric chamber to simulate mild altitude (1,500 m [4,920 feet] and 2,500 m [8,200 feet]). The ventilators were connected to a test lung to evaluate their accuracy: (1) to deliver a set VT under normal resistance and compliance conditions at F(IO2) = 0.6 and 1, (2) to establish a set PEEP (0, 5, 10, and 15 cm H2O), and (3) to establish a set inspiratory pressure in pressure controlled mode, (4) at a F(IO2) setting, and (5) and at a frequency setting. Four ventilators kept an average relative error in VT of ventilator was affected by the altitude only at F(IO2) = 1. The Osiris 3 ventilator had > 40% error even at 1,500 m. We found no change in frequency as a function of altitude for any ventilators studied. No clinically important differences were found between all altitudes with the PEEP or inspiratory pressure setting. Although F(IO2) was affected by altitude, the average error did not exceed 11%, and it is unclear whether this fact is an experimental artifact. We have shown that most of the new transport ventilators tested require no setting adjustment at moderate altitude and are as safe at altitude as at sea level under normal respiratory conditions. Older technologies still deliver more volume with altitude in volumetric mode.
Wickert, A. D.; Ng, G. H. C.; Tofelde, S.; Savi, S.; Schildgen, T. F.; Alonso, R. N.; Strecker, M. R.
2015-12-01
Changes in precipitation can drive river aggradation or incision through their influence on both hillslope processes, which supply sediment to the channel, and sediment transport capacity, which moves sediment downstream. Whether a particular change in precipitation intensity and/or duration will result in aggradation or incision is difficult to predict due to these competing effects. In particular, fluvial response to climate change is sensitive to (1) thresholds and nonlinearities involved in sediment production and sediment transport, (2) how different modes of sediment production affect the grain size of the sediment provided to the channel, and (3) impacts of drainage basin geometry on sediment storage time and locations of rapid sediment production and/or transport. A better mechanistic understanding of the relationship between rainfall and river bed elevation changes will help us to understand modern river channel response to climate change and decipher the causes for fluvial terrace formation. Here we couple a hydrologic model, the Precipitation-Runoff Modeling System (PRMS), with a model of sediment transport through a fluvial network, sedFlow, to predict patterns of bed elevation change. We first perform schematic example simulations on an idealized synthetic landscape with a single river channel to show how simple fluvial systems can respond to changes in rainfall. We then expand these numerical tests to full fluvial networks, in which the segments of the tributary network propagate signals of aggradation and incision, leading to a more complex response that embodies the interference between magnitudes and time-scales of sediment transfer in the tributary links. We showcase the possible complexity of the fluvial response with an example from the Quebrada del Toro of NW Argentina, which is currently experiencing rapid and spatially-variable aggradation and incision, possibly in response to an increase in extreme rainfall events in the east-central Andes.
Gorelick, Steven M.; Voss, Clifford I.; Gill, Philip E.; Murray, Walter; Saunders, Michael A.; Wright, Margaret H.
1984-01-01
A simulation-management methodology is demonstrated for the rehabilitation of aquifers that have been subjected to chemical contamination. Finite element groundwater flow and contaminant transport simulation are combined with nonlinear optimization. The model is capable of determining well locations plus pumping and injection rates for groundwater quality control. Examples demonstrate linear or nonlinear objective functions subject to linear and nonlinear simulation and water management constraints. Restrictions can be placed on hydraulic heads, stresses, and gradients, in addition to contaminant concentrations and fluxes. These restrictions can be distributed over space and time. Three design strategies are demonstrated for an aquifer that is polluted by a constant contaminant source: they are pumping for contaminant removal, water injection for in-ground dilution, and a pumping, treatment, and injection cycle. A transient model designs either contaminant plume interception or in-ground dilution so that water quality standards are met. The method is not limited to these cases. It is generally applicable to the optimization of many types of distributed parameter systems.
Aliabadi, S.; Tu, S.; Watts, M.; Ji, A.; Johnson, A.
2006-05-01
Rapid analysis of transport and diffusion of chemical and biological aerosols and contaminants in an urban environment is a critical part of any homeland security response team. High performance computing (HPC) is a valuable technique for such analysis. The time constraint needed to create fully developed complex 3D city terrain models to support such dispersion simulations requires a task of converting agency data to the format necessary on the simulation platform. Numerous data sets have been employed in the development of complex 3D city models. Such data include the use of multi-layer building morphology data, the use of geographic information system (GIS) based shapefiles and digital elevation models (DEM), and the use of remote sensing data such as Light Detection and Ranging (LIDAR). The constructed geometry models are used to generate large-scale computational domains on a platform that supports our HPC tools. These tools include fully automated unstructured mesh generation, parallel and scalable flow solvers based on stabilized finite element formulations and a remote client-server environment for large-scale flow visualization. The stabilized finite element formulations, which are based on the SUPG and PSPG techniques, are parallelized and vectorized on the Cray X1. The 3D validation problem involves transient simulation of flow past a building with a source point releasing traces. A 3D application problem is presented to demonstrate the capability of the integrated HPC tools.
Fast simulation of transport and adaptive permeability estimation in porous media
Energy Technology Data Exchange (ETDEWEB)
Berre, Inga
2005-07-01
The focus of the thesis is twofold: Both fast simulation of transport in porous media and adaptive estimation of permeability are considered. A short introduction that motivates the work on these topics is given in Chapter 1. In Chapter 2, the governing equations for one- and two-phase flow in porous media are presented. Overall numerical solution strategies for the two-phase flow model are also discussed briefly. The concepts of streamlines and time-of-flight are introduced in Chapter 3. Methods for computing streamlines and time-of-flight are also presented in this chapter. Subsequently, in Chapters 4 and 5, the focus is on simulation of transport in a time-of-flight perspective. In Chapter 4, transport of fluids along streamlines is considered. Chapter 5 introduces a different viewpoint based on the evolution of isocontours of the fluid saturation. While the first chapters focus on the forward problem, which consists in solving a mathematical model given the reservoir parameters, Chapters 6, 7 and 8 are devoted to the inverse problem of permeability estimation. An introduction to the problem of identifying spatial variability in reservoir permeability by inversion of dynamic production data is given in Chapter 6. In Chapter 7, adaptive multiscale strategies for permeability estimation are discussed. Subsequently, Chapter 8 presents a level-set approach for improving piecewise constant permeability representations. Finally, Chapter 9 summarizes the results obtained in the thesis; in addition, the chapter gives some recommendations and suggests directions for future work. Part II In Part II, the following papers are included in the order they were completed: Paper A: A Streamline Front Tracking Method for Two- and Three-Phase Flow Including Capillary Forces. I. Berre, H. K. Dahle, K. H. Karlsen, and H. F. Nordhaug. In Fluid flow and transport in porous media: mathematical and numerical treatment (South Hadley, MA, 2001), volume 295 of Contemp. Math., pages 49
Directory of Open Access Journals (Sweden)
Heidi Koldsø
2011-10-01
Full Text Available Monoamine transporters are responsible for termination of synaptic signaling and are involved in depression, control of appetite, and anxiety amongst other neurological processes. Despite extensive efforts, the structures of the monoamine transporters and the transport mechanism of ions and substrates are still largely unknown. Structural knowledge of the human serotonin transporter (hSERT is much awaited for understanding the mechanistic details of substrate translocation and binding of antidepressants and drugs of abuse. The publication of the crystal structure of the homologous leucine transporter has resulted in homology models of the monoamine transporters. Here we present extended molecular dynamics simulations of an experimentally supported homology model of hSERT with and without the natural substrate yielding a total of more than 1.5 µs of simulation of the protein dimer. The simulations reveal a transition of hSERT from an outward-facing occluded conformation to an inward-facing conformation in a one-substrate-bound state. Simulations with a second substrate in the proposed symport effector site did not lead to conformational changes associated with translocation. The central substrate binding site becomes fully exposed to the cytoplasm leaving both the Na(+-ion in the Na2-site and the substrate in direct contact with the cytoplasm through water interactions. The simulations reveal how sodium is released and show indications of early events of substrate transport. The notion that ion dissociation from the Na2-site drives translocation is supported by experimental studies of a Na2-site mutant. Transmembrane helices (TMs 1 and 6 are identified as the helices involved in the largest movements during transport.
Savin, Alexander V.; Kosevich, Yuriy A.; Cantarero, Andres
2012-08-01
We present a detailed description of semiquantum molecular dynamics simulation of stochastic dynamics of a system of interacting particles. Within this approach, the dynamics of the system is described with the use of classical Newtonian equations of motion in which the effects of phonon quantum statistics are introduced through random Langevin-like forces with a specific power spectral density (the color noise). The color noise describes the interaction of the molecular system with the thermostat. We apply this technique to the simulation of thermal properties and heat transport in different low-dimensional nanostructures. We describe the determination of temperature in quantum lattice systems, to which the equipartition limit is not applied. We show that one can determine the temperature of such a system from the measured power spectrum and temperature- and relaxation-rate-independent density of vibrational (phonon) states. We simulate the specific heat and heat transport in carbon nanotubes, as well as the heat transport in molecular nanoribbons with perfect (atomically smooth) and rough (porous) edges, and in nanoribbons with strongly anharmonic periodic interatomic potentials. We show that the effects of quantum statistics of phonons are essential for the carbon nanotube in the whole temperature range T<500K, in which the values of the specific heat and thermal conductivity of the nanotube are considerably less than that obtained within the description based on classical statistics of phonons. This conclusion is also applicable to other carbon-based materials and systems with high Debye temperature like graphene, graphene nanoribbons, fullerene, diamond, diamond nanowires, etc. We show that the existence of rough edges and quantum statistics of phonons change drastically the low-temperature thermal conductivity of the nanoribbon in comparison with that of the nanoribbon with perfect edges and classical phonon dynamics and statistics. The semiquantum molecular
Adaptive finite element simulation of flow and transport applications on parallel computers
Kirk, Benjamin Shelton
The subject of this work is the adaptive finite element simulation of problems arising in flow and transport applications on parallel computers. Of particular interest are new contributions to adaptive mesh refinement (AMR) in this parallel high-performance context, including novel work on data structures, treatment of constraints in a parallel setting, generality and extensibility via object-oriented programming, and the design/implementation of a flexible software framework. This technology and software capability then enables more robust, reliable treatment of multiscale--multiphysics problems and specific studies of fine scale interaction such as those in biological chemotaxis (Chapter 4) and high-speed shock physics for compressible flows (Chapter 5). The work begins by presenting an overview of key concepts and data structures employed in AMR simulations. Of particular interest is how these concepts are applied in the physics-independent software framework which is developed here and is the basis for all the numerical simulations performed in this work. This open-source software framework has been adopted by a number of researchers in the U.S. and abroad for use in a wide range of applications. The dynamic nature of adaptive simulations pose particular issues for efficient implementation on distributed-memory parallel architectures. Communication cost, computational load balance, and memory requirements must all be considered when developing adaptive software for this class of machines. Specific extensions to the adaptive data structures to enable implementation on parallel computers is therefore considered in detail. The libMesh framework for performing adaptive finite element simulations on parallel computers is developed to provide a concrete implementation of the above ideas. This physics-independent framework is applied to two distinct flow and transport applications classes in the subsequent application studies to illustrate the flexibility of the
Center for Gyrokinetic Particle Simulations of Turbulent Transport in Burning Plasmas. Final Report
International Nuclear Information System (INIS)
Scott, Parker
2011-01-01
This is the Final Technical Report for University of Colorado's portion of the SciDAC project 'Center for Gyrokinetic Particle Simulation of Turbulent Transport.' This is funded as a multi-institutional SciDAC Center and W.W. Lee at the Princeton Plasma Physics Laboratory is the lead Principal Investigator. Scott Parker is the local Principal Investigator for University of Colorado and Yang Chen is a Co-Principal Investigator. This is Cooperative Agreement DE-FC02-05ER54816. Research personnel include Yang Chen (Senior Research Associate), Jianying Lang (Graduate Research Associate, Ph.D. Physics Student) and Scott Parker (Associate Professor). Research includes core microturbulence studies of NSTX, simulation of trapped electron modes, development of efficient particle-continuum hybrid methods and particle convergence studies of electron temperature gradient driven turbulence simulations. Recently, the particle-continuum method has been extended to five-dimensions in GEM. We find that actually a simple method works quite well for the Cyclone base case with either fully kinetic or adiabatic electrons. Particles are deposited on a 5D phase-space grid using nearest-grid-point interpolation. Then, the value of delta-f is reset, but not the particle's trajectory. This has the effect of occasionally averaging delta-f of nearby (in the phase space) particles. We are currently trying to estimate the dissipation (or effective collision operator). We have been using GEM to study turbulence and transport in NSTX with realistic equilibrium density and temperature profiles, including impurities, magnetic geometry and ExB shear flow. Greg Rewoldt, PPPL, has developed a TRANSP interface for GEM that specifies the equilibrium profiles and parameters needed to run realistic NSTX cases. Results were reported at the American Physical Society - Division of Plasma Physics, and we are currently running convergence studies to ensure physical results. We are also studying the effect of
International Nuclear Information System (INIS)
Graffunder, Iris; Karbstein, Lutz
2012-01-01
The final repository Konrad will start operation in 2019. The licensed disposal amount of 303.000 m 3 is planned with 10.000 m 3 per year. The waste delivery can be performed by road or rail transport. The infrastructure boundary conditions have to be considered with the transport planning. The transport logistics concept is presented using the examples of the interim storage facilities Lubmin and Karlsruhe. The planned disposal regime for low- and intermediate-level wastes requires a comprehensive logistics concept that provides a delivery according to the schedule. The experience values from transport simulation experiments will be considered in the frame of the planning software EPALKO development as control function and optimization parameters.
International Nuclear Information System (INIS)
Carnahan, C.L.
1986-12-01
A simulator of reactive chemical transport has been constructed with the capabilities of treating variable temperatures and variable oxidation potentials within a single simulation. Homogeneous and heterogeneous chemical reactions are simulated at temperature-dependent equilibrium, and changes of oxidation states of multivalent elements can be simulated during transport. Chemical mass action relations for formation of complexes in the fluid phase are included explicitly within the partial differential equations of transport, and a special algorithm greatly simplifies treatment of reversible precipitation of solid phases. This approach allows direct solution of the complete set of governing equations for concentrations of all aqueous species and solids affected simultaneously by chemical and physical processes. Results of example simulations of transport, along a temperature gradient, of uranium solution species under conditions of varying pH and oxidation potential and with reversible precipitation of uraninite and coffinite are presented. The examples illustrate how inclusion of variable temperature and oxidation potential in numerical simulators can enhance understanding of the chemical mechanisms affecting migration of multivalent waste elements
Variability of tracer transport in spring/summer Arctic stratosphere simulated by CESM-WACCM
Thiéblemont, Rémi; Matthes, Katja; Hansen, Felicitas; Huret, Nathalie
2014-05-01
Recent observational and modeling transport studies of Arctic stratospheric final warmings have shown that tropical/subtropical air can be transported to high latitudes and remain confined within a long-lived "frozen-in" anticyclone (FrIAC), embedded in the summer easterlies for several months. A climatology of these sporadic events has shown that their frequency of occurrence considerably increased over the last decade: among the nine cases detected over the period 1960-2011, five occurred between 2002 and 2011.Although a stratospheric favorable preconditioning for their occurrence were identified, the causes of such an increase are not yet understood. In this study, a chemistry climate model is used for the first time to investigate FrIACs characteristics and variability. Simulations were performed with the NCAR's Community Earth System Model (CESM), a coupled model system including an interactive ocean (POP2), land (CLM4), sea ice (CICE), and atmosphere (NCAR's Whole Atmosphere Community Climate Model (WACCM)). To detect low-latitude air masses characterizing FrIACs, daily 3-D output of temperature, horizontal wind and pressure are used to calculate the potential vorticity equivalent latitude (PVEL) distribution onto various isentropic levels in the range 700 K - 1200 K. Additionally, anticyclones are identified by using an algorithm designed to detect systematically vortex edges. To classify an event as a FrIAC, we require that the intrusion contains air masses from low-latitudes (below PVEL=40°N), reaches the polar region (beyond 60°N), and is collocated with an anticyclonic eddy. Among the 145 years analyzed (1955-2099), from a simulation with natural forcing conditions only, 20 FrIACs are found. They occur predominantly under a strong and abrupt winter-to-summer dynamical transitions which are driven by large planetary wave activity. FrIACs characteristics (i.e. spatial extent and duration), are overall consistent by comparing with FrIACs detected in ERA
Simulating charge transport to understand the spectral response of Swept Charge Devices
Athiray, P. S.; Sreekumar, P.; Narendranath, S.; Gow, J. P. D.
2015-11-01
Context. Swept Charge Devices (SCD) are novel X-ray detectors optimized for improved spectral performance without any demand for active cooling. The Chandrayaan-1 X-ray Spectrometer (C1XS) experiment onboard the Chandrayaan-1 spacecraft used an array of SCDs to map the global surface elemental abundances on the Moon using the X-ray fluorescence (XRF) technique. The successful demonstration of SCDs in C1XS spurred an enhanced version of the spectrometer on Chandrayaan-2 using the next-generation SCD sensors. Aims: The objective of this paper is to demonstrate validation of a physical model developed to simulate X-ray photon interaction and charge transportation in a SCD. The model helps to understand and identify the origin of individual components that collectively contribute to the energy-dependent spectral response of the SCD. Furthermore, the model provides completeness to various calibration tasks, such as generating spectral matrices (RMFs - redistribution matrix files), estimating efficiency, optimizing event selection logic, and maximizing event recovery to improve photon-collection efficiency in SCDs. Methods: Charge generation and transportation in the SCD at different layers related to channel stops, field zones, and field-free zones due to photon interaction were computed using standard drift and diffusion equations. Charge collected in the buried channel due to photon interaction in different volumes of the detector was computed by assuming a Gaussian radial profile of the charge cloud. The collected charge was processed further to simulate both diagonal clocking read-out, which is a novel design exclusive for SCDs, and event selection logic to construct the energy spectrum. Results: We compare simulation results of the SCD CCD54 with measurements obtained during the ground calibration of C1XS and clearly demonstrate that our model reproduces all the major spectral features seen in calibration data. We also describe our understanding of interactions at
Simulation of the transport of suspended particulate matter in the Rio de la Plata
Energy Technology Data Exchange (ETDEWEB)
Hausstein, H.
2008-11-06
Numerical simulations of the transport of Suspended Particulate Matter in the Rio de la Plata estuary were performed with a three dimensional model for coastal waters driven by wave sand currents. Aturbulence based flocculation approach is implemented to the model. The model is for the first time applied under heavy conditions, since the Rio de la Plata has discharges up to 25000 m{sup 3}/s and SPM concentrations up to 300-400 mg/l. Such concentrations are also difficult to compute from satellite measurements. SeaWiFs satellite images served for the validation of the model results. The model is able to reproduce the shape and the position of the front as well as the zone of the turbidity maximum. It also identifies the zones of erosion and deposition which is of significant importance because of the dense ship traffic along the navigational channels towards Buenos Aires and the cities upstream the rivers. (orig.)
Numerical simulation of mass and energy transport phenomena in solid oxide fuel cells
Energy Technology Data Exchange (ETDEWEB)
Arpino, F. [Dipartimento di Meccanica, Strutture, Ambiente e Territorio (DiMSAT), University of Cassino, via Di Biasio 43, Cassino (Italy); Massarotti, N. [Dipertimento per le Tecnologie (DiT), University of Naples ' ' Parthenope' ' , Centro Direzionale, isola C4, 80143 Napoli (Italy)
2009-12-15
Solid Oxide Fuel Cells (SOFCs) represent a very promising technology for near future energy conversion thanks to a number of advantages, including the possibility of using different fuels. In this paper, a detailed numerical model, based on a general mathematical description and on a finite element Characteristic based Split (CBS) algorithm code is employed to simulate mass and energy transport phenomena in SOFCs. The model predicts the thermodynamic quantity of interest in the fuel cell. Full details of the numerical solution obtained are presented both in terms of heat and mass transfer in the cell and in terms of electro-chemical reactions that occur in the system considered. The results obtained with the present algorithm is compared with the experimental data available in the literature for validation, showing an excellent agreement. (author)
MCPT: A Monte Carlo code for simulation of photon transport in tomographic scanners
International Nuclear Information System (INIS)
Prettyman, T.H.; Gardner, R.P.; Verghese, K.
1990-01-01
MCPT is a special-purpose Monte Carlo code designed to simulate photon transport in tomographic scanners. Variance reduction schemes and sampling games present in MCPT were selected to characterize features common to most tomographic scanners. Combined splitting and biasing (CSB) games are used to systematically sample important detection pathways. An efficient splitting game is used to tally particle energy deposition in detection zones. The pulse height distribution of each detector can be found by convolving the calculated energy deposition distribution with the detector's resolution function. A general geometric modelling package, HERMETOR, is used to describe the geometry of the tomographic scanners and provide MCPT information needed for particle tracking. MCPT's modelling capabilites are described and preliminary experimental validation is presented. (orig.)
Scenario-based Simulation of Criticality Concerning the Transportation of Dangerous Goods
Directory of Open Access Journals (Sweden)
Badea Dorel
2016-12-01
Full Text Available The critical infrastructure protection domain, through its social implications, is a relatively new research topic, and a science in this regard is not setup yet. Its complexity, through the operational subsumed areas, through the interdependencies and cascading possible effects, through the many facets for investigation, is a special one which imposes specific approaches. This paper intends to continue the investigations in this field, which are conducted in an individual manner or by research teams, by authors with concerns in this regard who agreed to allocate to the topical subject a special attention based on its importance, beyond an exclusive approach – as a special topic. This time, there are brought into attention the issues related to chemical industry sector correlated with actual associated implications of necessary transportation activities in this field. Simulation-based scenario is the main technique employed as a research methodology by using dedicated software.
International Nuclear Information System (INIS)
Allam, Kh. A.
2017-01-01
In this work, a new methodology is developed based on Monte Carlo simulation for tunnels and mines external dose calculation. Tunnels external dose evaluation model of a cylindrical shape of finite thickness with an entrance and with or without exit. A photon transportation model was applied for exposure dose calculations. A new software based on Monte Carlo solution was designed and programmed using Delphi programming language. The variation of external dose due to radioactive nuclei in a mine tunnel and the corresponding experimental data lies in the range 7.3 19.9%. The variation of specific external dose rate with position in, tunnel building material density and composition were studied. The given new model has more flexible for real external dose in any cylindrical tunnel structure calculations. (authors)
Directory of Open Access Journals (Sweden)
Adilson Pinheiro
2013-08-01
Full Text Available The objective of this study was to evaluate the soil losses, as well as carbon and chemical samples in runoff through areas of pine (Pinus taeda, eucalyptus (Eucalyptus dunni and a consortium of pasture with oat (Avena stringosa and ryegrass (Lolium multiflorium in the Fragosos river basin, in Concordia, SC. For this, rainfall simulations with mean intensities of 94 mm h-1 were conducted in September and November 2011, in plots of 1 m2 established in the three areas. Runoff, loads carried of the sediment, and carbon and chemical concentrations were quantified in the experiment. The results showed that the concentrations of sediment and organic carbon were higher in the eucalyptus area. The largest concentrations of chemicals for all areas were nitrate, calcium, magnesium and potassium. Total carbon, organic carbon, sediment and nitrate were transported in higher loads in the eucalyptus area. With the exception of nitrate and chloride, the chemical loads carried were higher in the pasture area.
Energy Technology Data Exchange (ETDEWEB)
Ross, Jens Ole
2010-02-02
The radioactive noble gas krypton-85 is released into the atmosphere during reprocessing of spent nuclear fuel or irradiated breeding targets. This is a necessary step for plutonium separation. Therefore the {sup 85}Kr signature of reprocessing could possibly be used for the detection of undeclared nuclear facilities producing nuclear weaponusable material. The {sup 85}Kr content of the atmosphere has grown over the last decades as the emissions from military and civilian nuclear industry could not be compensated by the decay with a half-life of 10.76 years. In this study, the global {sup 85}Kr background distribution due to emissions of known reprocessing facilities for the period from 1971 until 2006 was simulated using the atmospheric general circulation model ECHAM5 applying the newest available annual emission data. The convective tracer transport scheme and the operator splitting for the physical calculations in the model were modified in order to guarantee physically correct results for tracer point sources, in particular non negative concentrations. An on-line routine controlling the {sup 85}Kr -budget in the model enforced exact mass conservation. The results of the simulation were evaluated by extensive comparison with measurements performed by the German Federal Office for Radiation Protection with very good agreement at most observation sites except those in the direct vicinity of {sup 85}Kr sources. Of particular interest for the {sup 85}Kr detection potential was the variability of {sup 85}Kr background concentrations which was evaluated for the first time in a global model. In addition, the interhemispheric transport as simulated by ECHAM5 was analyzed using a two-box model providing a mean exchange time of τ {sub ex} = 10.5 months. The analysis of τ{sub ex} over simulated 35 years indicates that in years with strong South Asian or African Monsoon the interhemispheric transport is faster during the monsoon season. A correlation analysis of
GPU-based high performance Monte Carlo simulation in neutron transport
International Nuclear Information System (INIS)
Heimlich, Adino; Mol, Antonio C.A.; Pereira, Claudio M.N.A.
2009-01-01
Graphics Processing Units (GPU) are high performance co-processors intended, originally, to improve the use and quality of computer graphics applications. Since researchers and practitioners realized the potential of using GPU for general purpose, their application has been extended to other fields out of computer graphics scope. The main objective of this work is to evaluate the impact of using GPU in neutron transport simulation by Monte Carlo method. To accomplish that, GPU- and CPU-based (single and multicore) approaches were developed and applied to a simple, but time-consuming problem. Comparisons demonstrated that the GPU-based approach is about 15 times faster than a parallel 8-core CPU-based approach also developed in this work. (author)
GPU-based high performance Monte Carlo simulation in neutron transport
Energy Technology Data Exchange (ETDEWEB)
Heimlich, Adino; Mol, Antonio C.A.; Pereira, Claudio M.N.A. [Instituto de Engenharia Nuclear (IEN/CNEN-RJ), Rio de Janeiro, RJ (Brazil). Lab. de Inteligencia Artificial Aplicada], e-mail: cmnap@ien.gov.br
2009-07-01
Graphics Processing Units (GPU) are high performance co-processors intended, originally, to improve the use and quality of computer graphics applications. Since researchers and practitioners realized the potential of using GPU for general purpose, their application has been extended to other fields out of computer graphics scope. The main objective of this work is to evaluate the impact of using GPU in neutron transport simulation by Monte Carlo method. To accomplish that, GPU- and CPU-based (single and multicore) approaches were developed and applied to a simple, but time-consuming problem. Comparisons demonstrated that the GPU-based approach is about 15 times faster than a parallel 8-core CPU-based approach also developed in this work. (author)
Directory of Open Access Journals (Sweden)
Drawert Brian
2012-06-01
Full Text Available Abstract Background Experiments in silico using stochastic reaction-diffusion models have emerged as an important tool in molecular systems biology. Designing computational software for such applications poses several challenges. Firstly, realistic lattice-based modeling for biological applications requires a consistent way of handling complex geometries, including curved inner- and outer boundaries. Secondly, spatiotemporal stochastic simulations are computationally expensive due to the fast time scales of individual reaction- and diffusion events when compared to the biological phenomena of actual interest. We therefore argue that simulation software needs to be both computationally efficient, employing sophisticated algorithms, yet in the same time flexible in order to meet present and future needs of increasingly complex biological modeling. Results We have developed URDME, a flexible software framework for general stochastic reaction-transport modeling and simulation. URDME uses Unstructured triangular and tetrahedral meshes to resolve general geometries, and relies on the Reaction-Diffusion Master Equation formalism to model the processes under study. An interface to a mature geometry and mesh handling external software (Comsol Multiphysics provides for a stable and interactive environment for model construction. The core simulation routines are logically separated from the model building interface and written in a low-level language for computational efficiency. The connection to the geometry handling software is realized via a Matlab interface which facilitates script computing, data management, and post-processing. For practitioners, the software therefore behaves much as an interactive Matlab toolbox. At the same time, it is possible to modify and extend URDME with newly developed simulation routines. Since the overall design effectively hides the complexity of managing the geometry and meshes, this means that newly developed methods
Final Report for Project "Framework Application for Core-Edge Transport Simulations (FACETS)"
Energy Technology Data Exchange (ETDEWEB)
Estep, Donald [Colorado State Univ., Fort Collins, CO (United States)
2014-01-17
This is the final report for the Colorado State University Component of the FACETS Project. FACETS was focused on the development of a multiphysics, parallel framework application that could provide the capability to enable whole-device fusion reactor modeling and, in the process, the development of the modeling infrastructure and computational understanding needed for ITER. It was intended that FACETS be highly flexible, through the use of modern computational methods, including component technology and object oriented design, to facilitate switching from one model to another for a given aspect of the physics, and making it possible to use simplified models for rapid turnaround or high-fidelity models that will take advantage of the largest supercomputer hardware. FACETS was designed in a heterogeneous parallel context, where different parts of the application can take advantage through parallelism based on task farming, domain decomposition, and/or pipelining as needed and applicable. As with all fusion simulations, an integral part of the FACETS project was treatment of the coupling of different physical processes at different scales interacting closely. A primary example for the FACETS project is the coupling of existing core and edge simulations, with the transport and wall interactions described by reduced models. However, core and edge simulations themselves involve significant coupling of different processes with large scale differences. Numerical treatment of coupling is impacted by a number of factors including, scale differences, form of information transferred between processes, implementation of solvers for different codes, and high performance computing concerns. Operator decomposition involving the computation of the individual processes individually using appropriate simulation codes and then linking/synchronizing the component simulations at regular points in space and time, is the defacto approach to high performance simulation of multiphysics
Nagakura, Hiroki; Iwakami, Wakana; Furusawa, Shun; Okawa, Hirotada; Harada, Akira; Sumiyoshi, Kohsuke; Yamada, Shoichi; Matsufuru, Hideo; Imakura, Akira
2018-02-01
We present the first results of our spatially axisymmetric core-collapse supernova simulations with full Boltzmann neutrino transport, which amount to a time-dependent five-dimensional (two in space and three in momentum space) problem. Special relativistic effects are fully taken into account with a two-energy-grid technique. We performed two simulations for a progenitor of 11.2 M ⊙, employing different nuclear equations of state (EOSs): Lattimer and Swesty’s EOS with the incompressibility of K = 220 MeV (LS EOS) and Furusawa’s EOS based on the relativistic mean field theory with the TM1 parameter set (FS EOS). In the LS EOS, the shock wave reaches ∼700 km at 300 ms after bounce and is still expanding, whereas in the FS EOS it stalled at ∼200 km and has started to recede by the same time. This seems to be due to more vigorous turbulent motions in the former during the entire postbounce phase, which leads to higher neutrino-heating efficiency in the neutrino-driven convection. We also look into the neutrino distributions in momentum space, which is the advantage of the Boltzmann transport over other approximate methods. We find nonaxisymmetric angular distributions with respect to the local radial direction, which also generate off-diagonal components of the Eddington tensor. We find that the rθ component reaches ∼10% of the dominant rr component and, more importantly, it dictates the evolution of lateral neutrino fluxes, dominating over the θθ component, in the semitransparent region. These data will be useful to further test and possibly improve the prescriptions used in the approximate methods.
Stability and accuracy of 3D neutron transport simulations using the 2D/1D method in MPACT
Collins, Benjamin; Stimpson, Shane; Kelley, Blake W.; Young, Mitchell T. H.; Kochunas, Brendan; Graham, Aaron; Larsen, Edward W.; Downar, Thomas; Godfrey, Andrew
2016-12-01
A consistent "2D/1D" neutron transport method is derived from the 3D Boltzmann transport equation, to calculate fuel-pin-resolved neutron fluxes for realistic full-core Pressurized Water Reactor (PWR) problems. The 2D/1D method employs the Method of Characteristics to discretize the radial variables and a lower order transport solution to discretize the axial variable. This paper describes the theory of the 2D/1D method and its implementation in the MPACT code, which has become the whole-core deterministic neutron transport solver for the Consortium for Advanced Simulations of Light Water Reactors (CASL) core simulator VERA-CS. Several applications have been performed on both leadership-class and industry-class computing clusters. Results are presented for whole-core solutions of the Watts Bar Nuclear Power Station Unit 1 and compared to both continuous-energy Monte Carlo results and plant data.
Numerical simulation of pollutant transport in fractured vuggy porous karstic aquifers
Sun, S.
2011-01-01
This paper begins with presenting a mathematical model for contaminant transport in the fractured vuggy porous media of a species of contaminant (PCP). Two phases are numerically simulated for a process of contaminant and clean water infiltrated in the fractured vuggy porous media by coupling mixed finite element (MFE) method and finite volume method (FVM), both of which are locally conservative, to approximate the model. A hybrid mixed finite element (HMFE) method is applied to approximate the velocity field for the model. The convection and diffusion terms are approached by FVM and the standard MFE, respectively. The pressure distribution and temporary evolution of the concentration profiles are obtained for two phases. The average effluent concentration on the outflow boundary is obtained at different time and shows some different features from the matrix porous media. The temporal multiscale phenomena of the effluent concentration on the outlet are observed. The results show how the different distribution of the vugs and the fractures impacts on the contaminant transport and the effluent concentration on the outlet. This paper sheds light on certain features of karstic groundwater are obtained.
Tavakoli Kivi, S.; Bailey, R. T.; Gates, T. K.
2017-12-01
Salinization is one of the major concerns in irrigated agricultural fields. Increasing salinity concentrations are due principally to a high water table that results from excessive irrigation, canal seepage, and a lack of efficient drainage systems, and lead to decreasing crop yield. High groundwater salinity loading to nearby river systems also impacts downstream areas, with saline river water diverted for application on irrigated fields. To assess the different strategies for salt remediation, we present a reactive transport model (UZF-RT3D) coupled with a salinity equilibrium chemistry module for simulating the fate and transport of salt ions in a variably-saturated agricultural groundwater system. The developed model accounts not for advection, dispersion, nitrogen and sulfur cycling, oxidation-reduction, sorption, complexation, ion exchange, and precipitation/dissolution of salt minerals. The model is applied to a 500 km2 region within the Lower Arkansas River Valley (LARV) in southeastern Colorado, an area acutely affected by salinization in the past few decades. The model is tested against salt ion concentrations in the saturated zone, total dissolved solid concentrations in the unsaturated zone, and salt groundwater loading to the Arkansas River. The model now can be used to investigate salinity remediation strategies.
International Nuclear Information System (INIS)
Karlsson, J.K.H.; Linden, P.
1997-01-01
The neutron transport in a bare, cylindrical and homogeneous reactor, with and without the presence of a central partially inserted control rod, has been simulated by using a Monte Carlo transport code. The behaviour of both the flux and current in this system have been investigated. We have found that the flux and especially the current are strongly affected by the presence of the control rod in its close vicinity. The results indicate the feasibility to identify the position and especially the tip of the rod from the flux and current. Further, the direction to the rod can be found from the current vector. The information content regarding the position of the rod, in both the neutron flux and the current, decays strongly as a function of distance and it is dependent on the size of the rod. In our model, the practical range over which the flux or current can be a useful indicator of the position of the tip of the rod is about 10-15 cm for a rod with a diameter of 2 cm. The practical range for identification of the position of the rod is greater for a rod of larger diameter
Penelope - a code system for Monte Carlo simulation of electron and photon transport
International Nuclear Information System (INIS)
2003-01-01
Radiation is used in many applications of modern technology. Its proper handling requires competent knowledge of the basic physical laws governing its interaction with matter. To ensure its safe use, appropriate tools for predicting radiation fields and doses, as well as pertinent regulations, are required. One area of radiation physics that has received much attention concerns electron-photon transport in matter. PENELOPE is a modern, general-purpose Monte Carlo tool for simulating the transport of electrons and photons, which is applicable for arbitrary materials and in a wide energy range. PENELOPE provides quantitative guidance for many practical situations and techniques, including electron and X-ray spectroscopies, electron microscopy and microanalysis, biophysics, dosimetry, medical diagnostics and radiotherapy, as well as radiation damage and shielding. These proceedings contain the extensively revised teaching notes of the second workshop/training course on PENELOPE held in 2003, along with a detailed description of the improved physic models, numerical algorithms and structure of the code system. (author)
A general hybrid radiation transport scheme for star formation simulations on an adaptive grid
Energy Technology Data Exchange (ETDEWEB)
Klassen, Mikhail; Pudritz, Ralph E. [Department of Physics and Astronomy, McMaster University 1280 Main Street W, Hamilton, ON L8S 4M1 (Canada); Kuiper, Rolf [Max Planck Institute for Astronomy Königstuhl 17, D-69117 Heidelberg (Germany); Peters, Thomas [Institut für Computergestützte Wissenschaften, Universität Zürich Winterthurerstrasse 190, CH-8057 Zürich (Switzerland); Banerjee, Robi; Buntemeyer, Lars, E-mail: klassm@mcmaster.ca [Hamburger Sternwarte, Universität Hamburg Gojenbergsweg 112, D-21029 Hamburg (Germany)
2014-12-10
Radiation feedback plays a crucial role in the process of star formation. In order to simulate the thermodynamic evolution of disks, filaments, and the molecular gas surrounding clusters of young stars, we require an efficient and accurate method for solving the radiation transfer problem. We describe the implementation of a hybrid radiation transport scheme in the adaptive grid-based FLASH general magnetohydrodyanmics code. The hybrid scheme splits the radiative transport problem into a raytracing step and a diffusion step. The raytracer captures the first absorption event, as stars irradiate their environments, while the evolution of the diffuse component of the radiation field is handled by a flux-limited diffusion solver. We demonstrate the accuracy of our method through a variety of benchmark tests including the irradiation of a static disk, subcritical and supercritical radiative shocks, and thermal energy equilibration. We also demonstrate the capability of our method for casting shadows and calculating gas and dust temperatures in the presence of multiple stellar sources. Our method enables radiation-hydrodynamic studies of young stellar objects, protostellar disks, and clustered star formation in magnetized, filamentary environments.
Directory of Open Access Journals (Sweden)
Bram Kin
2018-02-01
Full Text Available Last mile deliveries in urban areas cause a disproportionate unsustainable impact, while it is also the most expensive part of the supply chain. This is particularly true for freight flows that are characterized by fragmentation. Logistically, this becomes apparent in vehicles that are driving around with a low vehicle fill rate, leading to the unnecessary presence of freight vehicles in our cities. This study focuses on the operational feasibility of utilizing the spare transportation capacity of a service-driven company as a potential solution to supply small independent retailers, or nanostores. The aim is to reduce inefficient vehicle movement. Based on a real-life implementation, we use SYnchronization Model for Belgian Inland Transport (SYMBIT, an agent-based model, to simulate various bundling scenarios. Results show the total vehicle kilometers and lead times to supply nanostores for the service-driven company to serve its customers. There is a potential to utilize spare capacity to supply nanostores while maintaining a decent service level. The number of vehicle kilometers driven highly depends on the location of the distribution center where the service-driven company operates. Based on these results, the conditions that have to be met to replicate this solution in other urban areas are discussed.
Directory of Open Access Journals (Sweden)
Asir Intisar Khan
2017-10-01
Full Text Available Due to similar atomic bonding and electronic structure to graphene, hexagonal boron nitride (h-BN has broad application prospects such as the design of next generation energy efficient nano-electronic devices. Practical design and efficient performance of these devices based on h-BN nanostructures would require proper thermal characterization of h-BN nanostructures. Hence, in this study we have performed equilibrium molecular dynamics (EMD simulation using an optimized Tersoff-type interatomic potential to model the thermal transport of nanometer sized zigzag hexagonal boron nitride nanoribbons (h-BNNRs. We have investigated the thermal conductivity of h-BNNRs as a function of temperature, length and width. Thermal conductivity of h-BNNRs shows strong temperature dependence. With increasing width, thermal conductivity increases while an opposite pattern is observed with the increase in length. Our study on h-BNNRs shows considerably lower thermal conductivity compared to GNRs. To elucidate these aspects, we have calculated phonon density of states for both h-BNNRs and GNRs. Moreover, using EMD we have explored the impact of different vacancies, namely, point vacancy, edge vacancy and bi-vacancy on the thermal conductivity of h-BNNRs. With varying percentages of vacancies, significant reduction in thermal conductivity is observed and it is found that, edge and point vacancies are comparatively more destructive than bi-vacancies. Such study would contribute further into the growing interest for accurate thermal transport characterization of low dimensional nanostructures.
Lewis, F.M.; Voss, C.I.; Rubin, Jacob
1986-01-01
A model was developed that can simulate the effect of certain chemical and sorption reactions simultaneously among solutes involved in advective-dispersive transport through porous media. The model is based on a methodology that utilizes physical-chemical relationships in the development of the basic solute mass-balance equations; however, the form of these equations allows their solution to be obtained by methods that do not depend on the chemical processes. The chemical environment is governed by the condition of local chemical equilibrium, and may be defined either by the linear sorption of a single species and two soluble complexation reactions which also involve that species, or binary ion exchange and one complexation reaction involving a common ion. Partial differential equations that describe solute mass balance entirely in the liquid phase are developed for each tenad (a chemical entity whose total mass is independent of the reaction process) in terms of their total dissolved concentration. These equations are solved numerically in two dimensions through the modification of an existing groundwater flow/transport computer code. (Author 's abstract)
Contaminant flow and transport simulation in cracked porous media using locally conservative schemes
Song, Pu
2012-10-25
The purpose of this paper is to analyze some features of contaminant flow passing through cracked porous medium, such as the influence of fracture network on the advection and diffusion of contaminant species, the impact of adsorption on the overall transport of contaminant wastes. In order to precisely describe the whole process, we firstly build the mathematical model to simulate this problem numerically. Taking into consideration of the characteristics of contaminant flow, we employ two partial differential equations to formulate the whole problem. One is flow equation; the other is reactive transport equation. The first equation is used to describe the total flow of contaminant wastes, which is based on Darcy law. The second one will characterize the adsorption, diffusion and convection behavior of contaminant species, which describes most features of contaminant flow we are interested in. After the construction of numerical model, we apply locally conservative and compatible algorithms to solve this mathematical model. Specifically, we apply Mixed Finite Element (MFE) method to the flow equation and Discontinuous Galerkin (DG) method for the transport equation. MFE has a good convergence rate and numerical accuracy for Darcy velocity. DG is more flexible and can be used to deal with irregular meshes, as well as little numerical diffusion. With these two numerical means, we investigate the sensitivity analysis of different features of contaminant flow in our model, such as diffusion, permeability and fracture density. In particular, we study K d values which represent the distribution of contaminant wastes between the solid and liquid phases. We also make omparisons of two different schemes and discuss the advantages of both methods. © 2012 Global Science Press.
Sessions, W.; Fuelberg, H. E.; Winker, D. M.; Chu, A. D.; Kahn, R. A.
2009-12-01
The Weather Research and Forecasting Model (WRF) was developed by the National Center for Atmospheric Research as the next generation of mesoscale meteorology model. The inclusion of a chemistry module (WRF-Chem) allows transport simulations of chemical and aerosol species such as those observed during NASA’s Arctic Research of the Composition of the Troposphere from Aircraft and Satellites (ARCTAS) during 2008. The ARCTAS summer deployment phase during June and July coincided with large boreal wildfires in Saskatchewan and Eastern Russia. We identified fires using the GOES Wildfire Automated Biomass Burning Algorithm (WF_ABBA) and thermal hotspot detections from MODIS sensors onboard the Aqua and Terra satellites. The fires on both continents produced plumes large enough to affect the atmospheric chemical composition of downwind population centers as well as the Arctic. Atmospheric steering currents vary greatly with altitude, making plume injection height one of the most important aspects of accurately modeling the transport of burning emissions. WRF-Chem integrates a one-dimensional plume model at grid cells containing fires to explicitly resolve the upper and lower limits of injection height. The early July fires provide multiple cases to satellite remotely sense the horizontal and vertical evolution of carbon monoxide (AIRS/MISR) and aerosols (CALIPSO) downwind of the fires. Lidar and in situ measurements from the NASA DC-8 and B-200 aircraft permit further validation of results from WRF-Chem. Using these various data sources, this paper will evaluate the ability of WRF-Chem to properly model the biomass injection heights and the downwind transport of fire plumes. Model-derived plume characteristics also will be compared with those observed by the satellites and in situ data. Finally, forecast sensitivities to varying WRF-Chem grid resolutions and plume rise mechanics will be presented.
International Nuclear Information System (INIS)
Marchetto, C.
2002-05-01
During operation of pressurised water reactor, corrosion of the primary circuit alloys leads to the release of metallic species such as iron, nickel and cobalt in the primary fluid. These corrosion products are implicated in different transport phenomena and are activated in the reactor core where they are submitted to neutron flux. The radioactive corrosion products are afterwards present in the out of flux parts of primary circuit where they generate a radiation field. The first part of this study deals with the modelling of the corrosion: product transport phenomena. In particular, considering the current state of the art, corrosion and release mechanisms are described empirically, which allows to take into account the material surface properties. New mass balance equations describing the corrosion product behaviour are thus obtained. The numerical resolution of these equations is implemented in the second part of this work. In order to obtain large time steps, we choose an implicit time scheme. The associated system is linearized from the Newton method and is solved by a preconditioned GMRES method. Moreover, a time step auto-adaptive management based on Newton iterations is performed. Consequently, an efficient resolution has been implemented, allowing to describe not only the quasi-steady evolutions but also the fast transients. In a last step, numerical simulations are carried out in order to validate the new corrosion product transport modelling and to illustrate the capabilities of this modelling. Notably, the numerical results obtained indicate that the code allows to restore the on-site observations underlining the influence of material surface properties on reactor contamination. (author)
2016-06-16
The primary objective of this project is to develop multiple simulation Testbeds/transportation models to evaluate the impacts of DMA connected vehicle applications and the active and dynamic transportation management (ATDM) strategies. The outputs (...
2016-06-16
The primary objective of this project is to develop multiple simulation Testbeds/transportation models to evaluate theimpacts of DMA connected vehicle applications and the active and dynamic transportation management (ATDM)strategies. The outputs (mo...
Wang, Jia; Sun, Ze; Lu, Guimin; Yu, Jianguo
2014-08-28
Systematic results from molecular dynamics simulations of molten alkali chlorides (ACl) serials are presented in detail in this paper. The effects of temperature and cationic size on the structures and transport properties of molten salts have been investigated and analyzed. The local structures of molten ACl have been studied via the analysis of radial distribution functions and angular distribution functions. The coordination number of ACl decreases when ACl melts from solid and increases as cationic radius increases. Molten LiCl takes a distorted tetrahedral complex as the microconfiguration, while other melts have the tendency to keep the original local structure of the corresponding crystal. Temperature has no significant effect on the local structures of molten ACls. The results also show that the Tosi-Fumi potential predicts positive temperature dependences for self-diffusion coefficients and ionic conductivity, and negative temperature dependences for both viscosity and thermal conductivity of molten ACls. Ionic diffusivity decreases as cationic radius increases from LiCl to CsCl. The simulation results are in agreement with the experimental data available in the literature.
Molecular simulation of adsorption and transport diffusion of model fluids in carbon nanotubes
Düren, Tina; Keil, Frerich J.; Seaton, Nigel A.
Grand canonical Monte Carlo (GCMC) and dual-control-volume grand canonical molecular dynamics (DCV-GCMD) simulations were carried out with Lennard-Jones model fluids in carbon nanotubes, with the objective of investigating the effect of varying molecular properties on adsorption and diffusion. The influence of the molecular weight, and the Lennard Jones parameters σ (a measure of the molecule size) and ɛ (a measure of the interaction strength) on adsorption isotherms, fluxes, and transport diffusivities was studied. For these simulations, the properties of component 1 in the mixture were held constant and one of the properties of component 2 was changed systematically. Furthermore, the validity of Graham's law, which relates the fluxes of two counter diffusing species to their molecular weight, was investigated on a molecular level. Graham's law is fulfilled for the whole range of molecular weights and Lennard-Jones parameters σ investigated. However, large deviations were observed for large values of ɛ2. Here, the interaction of the two components in the mixture becomes so strong that component 1 is dragged along by component 2.
An implementation of discrete electron transport models for gold in the Geant4 simulation toolkit
Sakata, D.; Incerti, S.; Bordage, M. C.; Lampe, N.; Okada, S.; Emfietzoglou, D.; Kyriakou, I.; Murakami, K.; Sasaki, T.; Tran, H.; Guatelli, S.; Ivantchenko, V. N.
2016-12-01
Gold nanoparticle (GNP) boosted radiation therapy can enhance the biological effectiveness of radiation treatments by increasing the quantity of direct and indirect radiation-induced cellular damage. As the physical effects of GNP boosted radiotherapy occur across energy scales that descend down to 10 eV, Monte Carlo simulations require discrete physics models down to these very low energies in order to avoid underestimating the absorbed dose and secondary particle generation. Discrete physics models for electron transportation down to 10 eV have been implemented within the Geant4-DNA low energy extension of Geant4. Such models allow the investigation of GNP effects at the nanoscale. At low energies, the new models have better agreement with experimental data on the backscattering coefficient, and they show similar performance for transmission coefficient data as the Livermore and Penelope models already implemented in Geant4. These new models are applicable in simulations focussed towards estimating the relative biological effectiveness of radiation in GNP boosted radiotherapy applications with photon and electron radiation sources.
Coarse-grained Simulations of Substrate Export through Multidrug Efflux Transporter AcrB
Jewel, Yead; Dutta, Prashanta; Liu, Jin
2017-11-01
The treatment of bacterial infectious diseases hampered by the overexpression of multidrug resistance (MDR) systems. The MDR system actively pumps the antibiotic drugs as well as other toxic compounds out of the cells. During the pumping, AcrB (one of the key MDR components) undergoes a series of large-scale proton/substrate dependent conformational changes. In this work, we implement a hybrid coarse-grained PACE force field that couples the united-atom protein model with the coarse-grained MARTINI water/lipid, to investigate the conformational changes of AcrB. We first develop the substrate force field which is compatible with PACE, then we implement the force field to explore large scale structural changes of AcrB in microsecond simulations. The effects of the substrate and the protonation states of two key residues: Asp407 and Asp408, are investigated. Our results show that the drug export through AcrB is proton as well as substrate dependent. Our simulations explain molecular mechanisms of substrate transport through AcrB complex, as well as provide valuable insights for designing proper antibiotic drugs. Research reported in this publication was supported by the National Institute of General Medical Sciences of the National Institutes of Health under Award Number R01GM122081.
International Nuclear Information System (INIS)
Lentz, Eric J.; Mezzacappa, Anthony; Hix, W. Raphael; Messer, O. E. Bronson; Liebendörfer, Matthias; Bruenn, Stephen W.
2012-01-01
We have conducted a series of numerical experiments with the spherically symmetric, general relativistic, neutrino radiation hydrodynamics code AGILE-BOLTZTRAN to examine the effects of several approximations used in multidimensional core-collapse supernova simulations. Our code permits us to examine the effects of these approximations quantitatively by removing, or substituting for, the pieces of supernova physics of interest. These approximations include: (1) using Newtonian versus general relativistic gravity, hydrodynamics, and transport; (2) using a reduced set of weak interactions, including the omission of non-isoenergetic neutrino scattering, versus the current state-of-the-art; and (3) omitting the velocity-dependent terms, or observer corrections, from the neutrino Boltzmann kinetic equation. We demonstrate that each of these changes has noticeable effects on the outcomes of our simulations. Of these, we find that the omission of observer corrections is particularly detrimental to the potential for neutrino-driven explosions and exhibits a failure to conserve lepton number. Finally, we discuss the impact of these results on our understanding of current, and the requirements for future, multidimensional models.
Design and beam transport simulations of a multistage collector for the Israeli EA-FEM
Tecimer, M; Efimov, S; Gover, A; Sokolowski, J
2001-01-01
A four stage asymmetric type depressed collector has been designed for the Israeli mm-wave FEM that is driven by a 1.4 MeV, 1.5 A electron beam. After leaving the interaction section the spent beam has an energy spread of 120 keV and 75 pi mm mrad normalized beam emittance. Simulations of the beam transport system from the undulator exit through the decelerator tube into the collector have been carried out using EGUN and GPT codes. The latter has also been employed to study trajectories of the primary and scattered particles within the collector, optimizing the asymmetrical collector geometry and the electrode potentials at the presence of a deflecting magnetic field. The estimated overall system and collector efficiencies reach 50% and 70%, respectively, with a beam recovery of 99.6%. The design is aimed to attain millisecond long pulse operation and subsequently 1 kW average power. Simulation results are implemented in a mechanical design that leads to a simple, cost efficient assembly eliminating ceramic i...
Quantum Transport Simulation of High-Power 4.6-μm Quantum Cascade Lasers
Directory of Open Access Journals (Sweden)
Olafur Jonasson
2016-06-01
Full Text Available We present a quantum transport simulation of a 4.6- μ m quantum cascade laser (QCL operating at high power near room temperature. The simulation is based on a rigorous density-matrix-based formalism, in which the evolution of the single-electron density matrix follows a Markovian master equation in the presence of applied electric field and relevant scattering mechanisms. We show that it is important to allow for both position-dependent effective mass and for effective lowering of very thin barriers in order to obtain the band structure and the current-field characteristics comparable to experiment. Our calculations agree well with experiments over a wide range of temperatures. We predict a room-temperature threshold field of 62 . 5 kV/cm and a characteristic temperature for threshold-current-density variation of T 0 = 199 K . We also calculate electronic in-plane distributions, which are far from thermal, and show that subband electron temperatures can be hundreds to thousands of degrees higher than the heat sink. Finally, we emphasize the role of coherent tunneling current by looking at the size of coherences, the off-diagonal elements of the density matrix. At the design lasing field, efficient injection manifests itself in a large injector/upper lasing level coherence, which underscores the insufficiency of semiclassical techniques to address injection in QCLs.
Energy Technology Data Exchange (ETDEWEB)
Liu, Yi-Chin; Fan, Jiwen; Zhang, Guang J.; Xu, Kuan-Man; Ghan, Steven J.
2015-04-27
Following Part I, in which 3-D cloud-resolving model (CRM) simulations of a squall line and mesoscale convective complex in the mid-latitude continental and the tropical regions are conducted and evaluated, we examine the scale-dependence of eddy transport of water vapor, evaluate different eddy transport formulations, and improve the representation of convective transport across all scales by proposing a new formulation that more accurately represents the CRM-calculated eddy flux. CRM results show that there are strong grid-spacing dependencies of updraft and downdraft fractions regardless of altitudes, cloud life stage, and geographical location. As for the eddy transport of water vapor, updraft eddy flux is a major contributor to total eddy flux in the lower and middle troposphere. However, downdraft eddy transport can be as large as updraft eddy transport in the lower atmosphere especially at the mature stage of 38 mid-latitude continental convection. We show that the single updraft approach significantly underestimates updraft eddy transport of water vapor because it fails to account for the large internal variability of updrafts, while a single downdraft represents the downdraft eddy transport of water vapor well. We find that using as few as 3 updrafts can account for the internal variability of updrafts well. Based on evaluation with the CRM simulated data, we recommend a simplified eddy transport formulation that considers three updrafts and one downdraft. Such formulation is similar to the conventional one but much more accurately represents CRM-simulated eddy flux across all grid scales.
Parkhurst, David L.; Stollenwerk, Kenneth G.; Colman, John A.
2003-01-01
The subsurface transport of phosphorus introduced by the disposal of treated sewage effluent to ground-infiltration disposal beds at the Massachusetts Military Reservation on western Cape Cod was simulated with a three-dimensional reactive-transport model. The simulations were used to estimate the load of phosphorus transported to Ashumet Pond during operation of the sewage-treatment plant?from 1936 to 1995?and for 60 years following cessation of sewage disposal. The model accounted for spatial and temporal changes in water discharge from the sewage-treatment plant, ground-water flow, transport of associated chemical constituents, and a set of chemical reactions, including phosphorus sorption on aquifer materials, dissolution and precipitation of iron- and manganese-oxyhydroxide and iron phosphate minerals, organic carbon sorption and decomposition, cation sorption, and irreversible denitrification. The flow and transport in the aquifer were simulated by using parameters consistent with those used in previous flow models of this area of Cape Cod, except that numerical dispersion was much larger than the physical dispersion estimated in previous studies. Sorption parameters were fit to data derived from phosphorus sorption and desorption laboratory column experiments. Rates of organic carbon decomposition were adjusted to match the location of iron concentrations in an anoxic iron zone within the sewage plume. The sensitivity of the simulated load of phosphorus transported to Ashumet Pond was calculated for a variety of processes and input parameters. Model limitations included large uncertainties associated with the loading of the sewage beds, the flow system, and the chemistry and sorption characteristics in the aquifer. The results of current model simulations indicate a small load of phosphorus transported to Ashumet Pond during 1965?85, but this small load was particularly sensitive to model parameters that specify flow conditions and the chemical process by
Reactive transport simulations of the evolution of a cementitious repository in clay-rich host rocks
Kosakowski, Georg; Berner, Urs; Kulik, Dmitrii A.
2010-05-01
In Switzerland, the deep geological disposal in clay-rich rocks is foreseen not only for high-level radioactive waste, but also for intermediate-level (ILW) and low-level (LLW) radioactive waste. Typically, ILW and LLW repositories contain huge amounts of cementitious materials used for waste conditioning, confinement, and as backfill for the emplacement caverns. We are investigating the interactions of such a repository with the surrounding clay rocks and with other clay-rich materials such as sand/bentonite mixtures that are foreseen for backfilling the access tunnels. With the help of a numerical reactive transport model, we are comparing the evolution of cement/clay interfaces for different geochemical and transport conditions. In this work, the reactive transport of chemical components is simulated with the multi-component reactive transport code OpenGeoSys-GEM. It employs the sequential non-iterative approach to couple the mass transport code OpenGeoSys (http://www.ufz.de/index.php?en=18345) with the GEMIPM2K (http://gems.web.psi.ch/) code for thermodynamic modeling of aquatic geochemical systems which is using the Gibbs Energy Minimization (GEM) method. Details regarding code development and verification can be found in Shao et al. (2009). The mineral composition and the pore solution of a CEM I 52.5 N HTS hydrated cement as described by Lothenbach & Wieland (2006) are used as an initial state of the cement compartment. The setup is based on the most recent CEMDATA07 thermodynamic database which includes several ideal solid solutions for hydrated cement minerals and is consistent with the Nagra/PSI thermodynamic database 01/01. The smectite/montmorillonite model includes cation exchange processes and amphotheric≡SOH sites and was calibrated on the basis of data by Bradbury & Baeyens (2002). In other reactive transport codes based on the Law of Mass Action (LMA) for solving geochemical equilibria, cation exchange processes are usually calculated assuming
Modeling and simulation of multi-physics multi-scale transport phenomenain bio-medical applications
International Nuclear Information System (INIS)
Kenjereš, Saša
2014-01-01
We present a short overview of some of our most recent work that combines the mathematical modeling, advanced computer simulations and state-of-the-art experimental techniques of physical transport phenomena in various bio-medical applications. In the first example, we tackle predictions of complex blood flow patterns in the patient-specific vascular system (carotid artery bifurcation) and transfer of the so-called 'bad' cholesterol (low-density lipoprotein, LDL) within the multi-layered artery wall. This two-way coupling between the blood flow and corresponding mass transfer of LDL within the artery wall is essential for predictions of regions where atherosclerosis can develop. It is demonstrated that a recently developed mathematical model, which takes into account the complex multi-layer arterial-wall structure, produced LDL profiles within the artery wall in good agreement with in-vivo experiments in rabbits, and it can be used for predictions of locations where the initial stage of development of atherosclerosis may take place. The second example includes a combination of pulsating blood flow and medical drug delivery and deposition controlled by external magnetic field gradients in the patient specific carotid artery bifurcation. The results of numerical simulations are compared with own PIV (Particle Image Velocimetry) and MRI (Magnetic Resonance Imaging) in the PDMS (silicon-based organic polymer) phantom. A very good agreement between simulations and experiments is obtained for different stages of the pulsating cycle. Application of the magnetic drug targeting resulted in an increase of up to ten fold in the efficiency of local deposition of the medical drug at desired locations. Finally, the LES (Large Eddy Simulation) of the aerosol distribution within the human respiratory system that includes up to eight bronchial generations is performed. A very good agreement between simulations and MRV (Magnetic Resonance Velocimetry) measurements is
Shao, H.; Watanabe, N.; Singh, A. K.; Nagel, T.; Linder, M.; Woerner, A.; Kolditz, O.
2012-12-01
As a carbon-free energy supply technology, the operation time and final energy output of thermal solar power plants can be greatly extended if efficient thermal storage systems are applied. One of the proposed design of such system is to utilize reversible thermochemical reactions and its embedded reaction enthalpy, e.g. the Ca(OH)2/CaO hydration circle, in a fixed-bed gas-solid reactor (Schaube et al. 2011) The modeling of such a storage system involves multiple strongly-coupled physical and chemical processes. Seepage velocity is calculated by the nonlinear Forchheimer law. Gas phase density and viscosity are temperature, pressure and composition dependent. Also, heat transfer between gas and solid phases is largely influenced by the exothermal heat produced by the hydration of calcium oxide. Numerical solution of four governing PDEs include the mass balance, reactive transport, heat balance equations for gas and solid phases, which are implemented into the open source scientific software OpenGeoSys in a monolithic way. Based on it, a 2D numerical model, considering the boundary heat loss of the system, was set up to simulate the energy-storage and release circle. The high performance computing techniques were employed in two stages. First, the dynamic behavior of the heat storage system is simulated on a parallel platform. Second, a large number of processors are employed to perform sensitivity analysis, whereas the reaction rates and efficiency factor of heat transfer are parameterized so that the measured and simulated temperature profile fit with each other. The model showed that heat transfer coefficient between solid and gas phase, grain size of the filling material will influence the final performance greatly. By varying these factors, the calibrated model will be further applied to optimize the design of such energy storage system.
WASTES II: Waste System Transportation and Economic Simulation. Version II. User's guide
International Nuclear Information System (INIS)
Shay, M.R.; Buxbaum, M.E.
1986-02-01
The WASTES II model was developed to provide detailed analyses beyond the capabilities of other available models. WASTES uses discrete event simulation techniques to model the generation of commercial spent nuclear fuel, the buildup of spent fuel inventories within the system, and the transportation requirements for the movement of radioactive waste throughout the system. The model is written in FORTRAN 77 as an extension to the SLAM commercial simulation language package. In addition to the pool storage and dry storage located at the reactors, the WASTES model provides a choice of up to ten other storage facilities of four different types. The simulation performed by WASTES may be controlled by a combination of source- and/or destination-controlled transfers that are requested by the code user. The user supplies shipping cask characteristics for truck or rail shipment casks. As part of the facility description, the user specifies which casks the facility can use. Shipments within the system can be user specified to occur optimally, or proximally. Optimized shipping can be used when exactly two destination facilities of the same facility type are open for receipt of fuel. Optimized shipping selects source/destination pairs so that the total shipping distance or total shipping costs in a given year are minimized when both facilities are fully utilized. Proximity shipping sequentially fills the closest facility to the source according to the shipment priorities without regard for the total annual shipments. This results in sub-optimal routing of waste material but can be used to approximate an optimal shipping strategy when more than two facilities of the same type are available to receive waste. WASTES is currently able to analyze each of the commercial spent fuel logistics scenarios specified in the 1985 DOE Mission Plan
International Nuclear Information System (INIS)
Anon.
1998-01-01
Here is the decree of the thirtieth of July 1998 relative to road transportation, to trade and brokerage of wastes. It requires to firms which carry out a road transportation as well as to traders and to brokers of wastes to declare their operations to the prefect. The declaration has to be renewed every five years. (O.M.)
Transport of nuclear waste flows - a modelling and simulation approach - 59136
International Nuclear Information System (INIS)
Adams, Jonathan F.W.; Biggs, Simon R.; Fairweather, Michael; Yao, Jun; Young, James
2012-01-01
The task of implementing safer and more efficient processing and transport techniques in the handling of nuclear wastes made up of liquid-solid mixtures provides a challenging and interesting area of research. The radioactive nature of nuclear waste means that it is difficult to perform experimental studies of its transport. In contrast, the use of modelling and simulation techniques can help to elucidate the physics that underpin such flows and provide valuable insights into common problems associated with their transport, as well as assisting in the focusing of experimental research. Two phase solid-liquid waste-forms are commonplace within the nuclear reprocessing industry. Currently, there is waste, e.g., in the form of a solid-liquid slurry in cooling ponds and liquid flows containing suspensions of solid particles feature heavily in the treatment and disposal of this waste. With nuclear waste in the form of solid-liquid sludges it is important to understand the nature of the flow, with particular interest in the settling characteristics of the particulate waste material. Knowledge of the propensity of pipe flows to form solid beds is important in avoiding unwanted blockages in pipelines and pumping systems. In cases where the formation of a solid bed is unavoidable, it is similarly important to know how the modified cross-sectional area of the pipe, due to the presence of a bed, will affect particle behaviour through the creation of secondary flows effects that are also common to square duct flows. A greater understanding of particle deposition in square ducts and pipes of circular cross-section is also of significant and broad industrial relevance, with flows containing particulates prevalent throughout the nuclear, pharmaceutical, chemical, mining and agricultural industries. A greater understanding of particle behaviour in square ducts and circular pipes with variable bed height is the focus of this current work. The more computationally expensive but
Trautmann, N.; Hauke, P.
2018-02-01
The transport of excitations governs fundamental properties of matter. Particularly rich physics emerges in the interplay between disorder and environmental noise, even in small systems such as photosynthetic biomolecules. Counterintuitively, noise can enhance coherent quantum transport, which has been proposed as a mechanism behind the high transport efficiencies observed in photosynthetic complexes. This effect has been called "environment-assisted quantum transport". Here, we propose a quantum simulation of the excitation transport in an open quantum network, taking advantage of the high controllability of current trapped-ion experiments. Our scheme allows for the controlled study of various different aspects of the excitation transfer, ranging from the influence of static disorder and interaction range, over the effect of Markovian and non-Markovian dephasing, to the impact of a continuous insertion of excitations. Our paper discusses experimental error sources and realistic parameters, showing that it can be implemented in state-of-the-art ion-chain experiments.
International Nuclear Information System (INIS)
Kim, Kap-Sun; Kim, Jong-Soo; Choi, Kyu-Sup; Shin, Tae-Myung; Yun, Hyun-Do
2010-01-01
Domestic and international regulations for the transportation of radioactive materials strictly prescribe the design requirements for spent nuclear fuel (SNF) transport casks. According to the applicable codes, a transport cask must withstand a free-drop impact of 9 m onto an unyielding surface and a free-drop impact of 1 m onto a mild steel bar. However, the structural performance of a transport cask is not easy to evaluate precisely because the dynamic impact characteristics of the cask, which includes impact limiters to absorb the impact energy, are so complex. In this study, a more advanced and applicable numerical simulation method using the finite element (FE) method via the commercial FE code LS-DYNA is proposed and verified against the experimental results for a 1/3-scale model of the KN-18 SNF transport cask, recently developed in Korea. In addition, the detailed dynamic impact characteristics of the transport cask under free-drop conditions are investigated via the proposed numerical simulation method and actual drop tests to improve the accuracy and optimization of the SNF transport cask design.
Development of RWHet to Simulate Contaminant Transport in Fractured Porous Media
Energy Technology Data Exchange (ETDEWEB)
Zhang, Yong; LaBolle, Eric; Reeves, Donald M; Russell, Charles
2012-07-01
Accurate simulation of matrix diffusion in regional-scale dual-porosity and dual-permeability media is a critical issue for the DOE Underground Test Area (UGTA) program, given the prevalence of fractured geologic media on the Nevada National Security Site (NNSS). Contaminant transport through regional-scale fractured media is typically quantified by particle-tracking based Lagrangian solvers through the inclusion of dual-domain mass transfer algorithms that probabilistically determine particle transfer between fractures and unfractured matrix blocks. UGTA applications include a wide variety of fracture aperture and spacing, effective diffusion coefficients ranging four orders of magnitude, and extreme end member retardation values. This report incorporates the current dual-domain mass transfer algorithms into the well-known particle tracking code RWHet [LaBolle, 2006], and then tests and evaluates the updated code. We also develop and test a direct numerical simulation (DNS) approach to replace the classical transfer probability method in characterizing particle dynamics across the fracture/matrix interface. The final goal of this work is to implement the algorithm identified as most efficient and effective into RWHet, so that an accurate and computationally efficient software suite can be built for dual-porosity/dual-permeability applications. RWHet is a mature Lagrangian transport simulator with a substantial user-base that has undergone significant development and model validation. In this report, we also substantially tested the capability of RWHet in simulating passive and reactive tracer transport through regional-scale, heterogeneous media. Four dual-domain mass transfer methodologies were considered in this work. We first developed the empirical transfer probability approach proposed by Liu et al. [2000], and coded it into RWHet. The particle transfer probability from one continuum to the other is proportional to the ratio of the mass entering the other
Roncali, Emilie; Stockhoff, Mariele; Cherry, Simon R.
2017-06-01
Accurately modeling the light transport in scintillation detectors is essential to design new detectors for nuclear medicine or high energy physics. Optical models implemented in software such as Geant4 and GATE suffer from important limitations that we addressed by implementing a new approach in which the crystal reflectance was computed from 3D surface measurements. The reflectance was saved in a look-up-table (LUT) then used in Monte Carlo simulation to determine the fate of optical photons. Our previous work using this approach demonstrated excellent agreement with experimental characterization of crystal light output in a limited configuration, i.e. when using no reflector. As scintillators are generally encapsulated in a reflector, it is essential to include the crystal-reflector interface in the LUT. Here we develop a new LUT computation and apply it to several reflector types. A second LUT that contains transmittance data is also saved to enable modeling of optical crosstalk. LUTs have been computed for rough and polished crystals coupled to a Lambertian (e.g. Teflon tape) or a specular reflector (e.g. ESR) using air or optical grease, and the light output was computed using a custom Monte Carlo code. 3 × 3 × 20 mm3 lutetium oxyorthosilicate crystals were prepared using these combinations, and the light output was measured experimentally at different irradiation depths. For all reflector and surface finish combinations, the measured and simulated light output showed very good agreement. The behavior of optical photons at the interface crystal-reflector was studied using these simulations, and results highlighted the large difference in optical properties between rough and polished crystals, and Lambertian and specular reflectors. These simulations also showed how the travel path of individual scintillation photons was affected by the reflector and surface finish. The ultimate goal of this work is to implement this model in Geant4 and
National Research Council Canada - National Science Library
Allshouse, Michael; Armstrong, Frederick Henry; Burns, Stephen; Courts, Michael; Denn, Douglas; Fortunato, Paul; Gettings, Daniel; Hansen, David; Hoffman, Douglas; Jones, Robert
2007-01-01
.... The ability of the global transportation industry to rapidly move passengers and products from one corner of the globe to another continues to amaze even those wise to the dynamics of such operations...
Development of a 1.5D plasma transport code for coupling to full orbit runaway electron simulations
Lore, J. D.; Del Castillo-Negrete, D.; Baylor, L.; Carbajal, L.
2017-10-01
A 1.5D (1D radial transport + 2D equilibrium geometry) plasma transport code is being developed to simulate runaway electron generation, mitigation, and avoidance by coupling to the full-orbit kinetic electron transport code KORC. The 1.5D code solves the time-dependent 1D flux surface averaged transport equations with sources for plasma density, pressure, and poloidal magnetic flux, along with the Grad-Shafranov equilibrium equation for the 2D flux surface geometry. Disruption mitigation is simulated by introducing an impurity neutral gas `pellet', with impurity densities and electron cooling calculated from ionization, recombination, and line emission rate coefficients. Rapid cooling of the electrons increases the resistivity, inducing an electric field which can be used as an input to KORC. The runaway electron current is then included in the parallel Ohm's law in the transport equations. The 1.5D solver will act as a driver for coupled simulations to model effects such as timescales for thermal quench, runaway electron generation, and pellet impurity mixtures for runaway avoidance. Current progress on the code and details of the numerical algorithms will be presented. Work supported by the US DOE under DE-AC05-00OR22725.
Energy Technology Data Exchange (ETDEWEB)
Onishi, Yasuo; Yokuda, Satoru T.
2013-03-28
Pacific Northwest National Laboratory initiated the application of the time-varying, one-dimensional sediment-contaminant transport code, TODAM (Time-dependent, One-dimensional, Degradation, And Migration) to simulate the cesium migration and accumulation in the Ukedo River in Fukushima. This report describes the preliminary TODAM simulation results of the Ukedo River model from the location below the Ougaki Dam to the river mouth at the Pacific Ocean. The major findings of the 100-hour TODAM simulation of the preliminary Ukedo River modeling are summarized as follows:
Nick, H.M.
2013-02-01
The reactive mixing between seawater and terrestrial water in coastal aquifers influences the water quality of submarine groundwater discharge. While these waters come into contact at the seawater groundwater interface by density driven flow, their chemical components dilute and react through dispersion. A larger interface and wider mixing zone may provide favorable conditions for the natural attenuation of contaminant plumes. It has been claimed that the extent of this mixing is controlled by both, porous media properties and flow conditions. In this study, the interplay between dispersion and reactive processes in coastal aquifers is investigated by means of numerical experiments. Particularly, the impact of dispersion coefficients, the velocity field induced by density driven flow and chemical component reactivities on reactive transport in such aquifers is studied. To do this, a hybrid finite-element finite-volume method and a reactive simulator are coupled, and model accuracy and applicability are assessed. A simple redox reaction is considered to describe the degradation of a contaminant which requires mixing of the contaminated groundwater and the seawater containing the terminal electron acceptor. The resulting degradation is observed for different scenarios considering different magnitudes of dispersion and chemical reactivity. Three reactive transport regimes are found: reaction controlled, reaction-dispersion controlled and dispersion controlled. Computational results suggest that the chemical components\\' reactivity as well as dispersion coefficients play a significant role on controlling reactive mixing zones and extent of contaminant removal in coastal aquifers. Further, our results confirm that the dilution index is a better alternative to the second central spatial moment of a plume to describe the mixing of reactive solutes in coastal aquifers. © 2012 Elsevier B.V.
Riggi, Simone; La Rocca, Paola; Riggi, Francesco
2011-01-01
GEANT4 simulations of the processes affecting the transport and collection of optical photons generated inside a scintillation detector were carried out, with the aim to complement the educational material offered by textbooks to third-year physics undergraduates. Two typical situations were considered: a long scintillator strip with and without a…
Premar-2: a Monte Carlo code for radiative transport simulation in atmospheric environments
Energy Technology Data Exchange (ETDEWEB)
Cupini, E. [ENEA, Centro Ricerche Ezio Clementel, Bologna, (Italy). Dipt. Innovazione
1999-07-01
The peculiarities of the PREMAR-2 code, aimed at radiation transport Monte Carlo simulation in atmospheric environments in the infrared-ultraviolet frequency range, are described. With respect to the previously developed PREMAR code, besides plane multilayers, spherical multilayers and finite sequences of vertical layers, each one with its own atmospheric behaviour, are foreseen in the new code, together with the refraction phenomenon, so that long range, highly slanted paths can now be more faithfully taken into account. A zenithal angular dependence of the albedo coefficient has moreover been introduced. Lidar systems, with spatially independent source and telescope, are allowed again to be simulated, and, in this latest version of the code, sensitivity analyses to be performed. According to this last feasibility, consequences on radiation transport of small perturbations in physical components of the atmospheric environment may be analyze and the related effects on searched results estimated. The availability of a library of physical data (reaction coefficients, phase functions and refraction indexes) is required by the code, providing the essential features of the environment of interest needed of the Monte Carlo simulation. Variance reducing techniques have been enhanced in the Premar-2 code, by introducing, for instance, a local forced collision technique, especially apt to be used in Lidar system simulations. Encouraging comparisons between code and experimental results carried out at the Brasimone Centre of ENEA, have so far been obtained, even if further checks of the code are to be performed. [Italian] Nel presente rapporto vengono descritte le principali caratteristiche del codice di calcolo PREMAR-2, che esegue la simulazione Montecarlo del trasporto della radiazione elettromagnetica nell'atmosfera, nell'intervallo di frequenza che va dall'infrarosso all'ultravioletto. Rispetto al codice PREMAR precedentemente sviluppato, il codice
Albedo and heat transport in 3-D model simulations of the early Archean climate
Directory of Open Access Journals (Sweden)
H. Kienert
2013-08-01
Full Text Available At the beginning of the Archean eon (ca. 3.8 billion years ago, the Earth's climate state was significantly different from today due to the lower solar luminosity, smaller continental fraction, higher rotation rate and, presumably, significantly larger greenhouse gas concentrations. All these aspects play a role in solutions to the "faint young Sun paradox" which must explain why the ocean surface was not fully frozen at that time. Here, we present 3-D model simulations of climate states that are consistent with early Archean boundary conditions and have different CO2 concentrations, aiming at an understanding of the fundamental characteristics of the early Archean climate system. In order to do so, we have appropriately modified an intermediate complexity climate model that couples a statistical-dynamical atmosphere model (involving parameterizations of the dynamics to an ocean general circulation model and a thermodynamic-dynamic sea-ice model. We focus on three states: one of them is ice-free, one has the same mean surface air temperature of 288 K as today's Earth and the third one is the coldest stable state in which there is still an area with liquid surface water (i.e. the critical state at the transition to a "snowball Earth". We find a reduction in meridional heat transport compared to today, which leads to a steeper latitudinal temperature profile and has atmospheric as well as oceanic contributions. Ocean surface velocities are largely zonal, and the strength of the atmospheric meridional circulation is significantly reduced in all three states. These aspects contribute to the observed relation between global mean temperature and albedo, which we suggest as a parameterization of the ice-albedo feedback for 1-D model simulations of the early Archean and thus the faint young Sun problem.
Moulton, J. D.; Steefel, C. I.; Yabusaki, S.; Castleton, K.; Scheibe, T. D.; Keating, E. H.; Freedman, V. L.
2013-12-01
The Advanced Simulation Capabililty for Environmental Management (ASCEM) program is developing an approach and open-source tool suite for standardized risk and performance assessments at legacy nuclear waste sites. These assessments use a graded and iterative approach, beginning with simplified highly abstracted models, and adding geometric and geologic complexity as understanding is gained. To build confidence in this assessment capability, extensive testing of the underlying tools is needed. Since the tools themselves, such as the subsurface flow and reactive-transport simulator, Amanzi, are under active development, testing must be both hierarchical and highly automated. In this presentation we show how we have met these requirements, by leveraging the python-based open-source documentation system called Sphinx with several other open-source tools. Sphinx builds on the reStructured text tool docutils, with important extensions that include high-quality formatting of equations, and integrated plotting through matplotlib. This allows the documentation, as well as the input files for tests, benchmark and tutorial problems, to be maintained with the source code under a version control system. In addition, it enables developers to build documentation in several different formats (e.g., html and pdf) from a single source. We will highlight these features, and discuss important benefits of this approach for Amanzi. In addition, we'll show that some of ASCEM's other tools, such as the sampling provided by the Uncertainty Quantification toolset, are naturally leveraged to enable more comprehensive testing. Finally, we will highlight the integration of this hiearchical testing and documentation framework with our build system and tools (CMake, CTest, and CDash).
Hydrology and phosphorus transport simulation in a lowland polder by a coupled modeling system.
Yan, Renhua; Huang, Jiacong; Li, Lingling; Gao, Junfeng
2017-08-01
Modeling the rain-runoff processes and phosphorus transport processes in lowland polders is critical in finding reasonable measures to alleviate the eutrophication problem of downstream rivers and lakes. This study develops a lowland Polder Hydrology and Phosphorus modeling System (PHPS) by coupling the WALRUS-paddy model and an improved phosphorus module of a Phosphorus Dynamic model for lowland Polder systems (PDP). It considers some important hydrological characteristics, such as groundwater-unsaturated zone coupling, groundwater-surface water feedback, human-controlled irrigation and discharge, and detailed physical and biochemical cycles of phosphorus in surface water. The application of the model in the Jianwei polder shows that the simulated phosphorus matches well with the measured values. The high precision of this model combined with its low input data requirement and efficient computation make it practical and easy to the water resources management of Chinese polders. Parameter sensitivity analysis demonstrates that K uptake , c Q2 , c W1 , and c Q1 exert a significant effect on the modeled results, whereas K resuspensionMax , K settling , and K mineralization have little effect on the modeled total phosphorus. Among the three types of uncertainties (i.e., parameter, initial condition, and forcing uncertainties), forcing uncertainty produces the strongest effect on the simulated phosphorus. Based on the analysis result of annual phosphorus balance when considering the high import from irrigation and fertilization, lowland polder is capable of retaining phosphorus and reducing phosphorus export to surrounding aquatic ecosystems because of their special hydrological regulation regime. Copyright © 2016 Elsevier Ltd. All rights reserved.
Energy Technology Data Exchange (ETDEWEB)
Tooprakai, P. [Department of Physics, Faculty of Science, Chulalongkorn University, Bangkok 10330 (Thailand); Seripienlert, A.; Ruffolo, D.; Chuychai, P. [Thailand Center of Excellence in Physics, CHE, Ministry of Education, Bangkok 10400 (Thailand); Matthaeus, W. H., E-mail: david.ruf@mahidol.ac.th [Bartol Research Institute and Department of Physics and Astronomy, University of Delaware, Newark, DE 19716 (United States)
2016-11-10
We simulate trajectories of energetic particles from impulsive solar flares for 2D+slab models of magnetic turbulence in spherical geometry to study dropout features, i.e., sharp, repeated changes in the particle density. Among random-phase realizations of two-dimensional (2D) turbulence, a spherical harmonic expansion can generate homogeneous turbulence over a sphere, but a 2D fast Fourier transform (FFT) locally mapped onto the lateral coordinates in the region of interest is much faster computationally, and we show that the results are qualitatively similar. We then use the 2D FFT field as input to a 2D MHD simulation, which dynamically generates realistic features of turbulence such as coherent structures. The magnetic field lines and particles spread non-diffusively (ballistically) to a patchy distribution reaching up to 25° from the injection longitude and latitude at r ∼ 1 au. This dropout pattern in field line trajectories has sharper features in the case of the more realistic 2D MHD model, in better qualitative agreement with observations. The initial dropout pattern in particle trajectories is relatively insensitive to particle energy, though the energy affects the pattern’s evolution with time. We make predictions for future observations of solar particles near the Sun (e.g., at 0.25 au), for which we expect a sharp pulse of outgoing particles along the dropout pattern, followed by backscattering that first remains close to the dropout pattern and later exhibits cross-field transport to a distribution that is more diffusive, yet mostly contained within the dropout pattern found at greater distances.
SciDAC Center for Gyrokinetic Particle Simulation of Turbulent Transport in Burning Plasmas
Energy Technology Data Exchange (ETDEWEB)
Lin, Zhihong [Univ. of California, Irvine, CA (United States)
2013-12-18
During the first year of the SciDAC gyrokinetic particle simulation (GPS) project, the GPS team (Zhihong Lin, Liu Chen, Yasutaro Nishimura, and Igor Holod) at the University of California, Irvine (UCI) studied the tokamak electron transport driven by electron temperature gradient (ETG) turbulence, and by trapped electron mode (TEM) turbulence and ion temperature gradient (ITG) turbulence with kinetic electron effects, extended our studies of ITG turbulence spreading to core-edge coupling. We have developed and optimized an elliptic solver using finite element method (FEM), which enables the implementation of advanced kinetic electron models (split-weight scheme and hybrid model) in the SciDAC GPS production code GTC. The GTC code has been ported and optimized on both scalar and vector parallel computer architectures, and is being transformed into objected-oriented style to facilitate collaborative code development. During this period, the UCI team members presented 11 invited talks at major national and international conferences, published 22 papers in peer-reviewed journals and 10 papers in conference proceedings. The UCI hosted the annual SciDAC Workshop on Plasma Turbulence sponsored by the GPS Center, 2005-2007. The workshop was attended by about fifties US and foreign researchers and financially sponsored several gradual students from MIT, Princeton University, Germany, Switzerland, and Finland. A new SciDAC postdoc, Igor Holod, has arrived at UCI to initiate global particle simulation of magnetohydrodynamics turbulence driven by energetic particle modes. The PI, Z. Lin, has been promoted to the Associate Professor with tenure at UCI.
Modelling of an industrial environment, part 1.: Monte Carlo simulations of photon transport
International Nuclear Information System (INIS)
Kis, Z.; Eged, K.; Meckbach, R.; Voigt, G.
2002-01-01
After a nuclear accident releasing radioactive material into the environment the external exposures may contribute significantly to the radiation exposure of the population (UNSCEAR 1988, 2000). For urban populations the external gamma exposure from radionuclides deposited on the surfaces of the urban-industrial environments yields the dominant contributions to the total dose to the public (Kelly 1987; Jacob and Meckbach 1990). The radiation field is naturally influenced by the environment around the sources. For calculations of the shielding effect of the structures in complex and realistic urban environments Monte Carlo methods turned out to be useful tools (Jacob and Meckbach 1987; Meckbach et al. 1988). Using these methods a complex environment can be set up in which the photon transport can be solved on a reliable way. The accuracy of the methods is in principle limited only by the knowledge of the atomic cross sections and the computational time. Several papers using Monte Carlo results for calculating doses from the external gamma exposures were published (Jacob and Meckbach 1987, 1990; Meckbach et al. 1988; Rochedo et al. 1996). In these papers the Monte Carlo simulations were run in urban environments and for different photon energies. The industrial environment can be defined as such an area where productive and/or commercial activity is carried out. A good example can be a factory or a supermarket. An industrial environment can rather be different from the urban ones as for the types and structures of the buildings and their dimensions. These variations will affect the radiation field of this environment. Hence there is a need to run new Monte Carlo simulations designed specially for the industrial environments
International Nuclear Information System (INIS)
Lefevre, Benoit
2009-01-01
The current trends of urban dynamics in the Third World are alarming with regard to climate change, because they are giving an increasingly important role to cars-to the detriment of public and non-motorized transportation. Yet this is the type of energy consumption that is expected to grow the fastest, in business-as-usual scenarios. How can these market-based urban trends be influenced? What level of emissions reduction can be achieved? This article shows that first, there is a relevant and urgent need to tackle the urban dynamics of cities in developing countries focusing on the 'transport-land uses' couple, and second, that existing transport technologies and decision-helping tools are already available to take up the climate change challenge. Through the application of an integrated 'transport-land uses' model, TRANUS, this study demonstrates that transit technologies affordable to an emerging city like Bangalore can significantly curb the trajectories of energy consumption and the ensuing carbon dioxide emissions, if and only if they are implemented in the framework of appropriate urban planning. Furthermore, this study establishes that there are tools which are available to facilitate the necessary policy-making processes. These tools allow stakeholders to discuss different political alternatives integrating energy issues, based on quantitative assessments
Energy Technology Data Exchange (ETDEWEB)
Badal, Andreu; Badano, Aldo [Division of Imaging and Applied Mathematics, OSEL, CDRH, U.S. Food and Drug Administration, Silver Spring, Maryland 20993-0002 (United States)
2009-11-15
Purpose: It is a known fact that Monte Carlo simulations of radiation transport are computationally intensive and may require long computing times. The authors introduce a new paradigm for the acceleration of Monte Carlo simulations: The use of a graphics processing unit (GPU) as the main computing device instead of a central processing unit (CPU). Methods: A GPU-based Monte Carlo code that simulates photon transport in a voxelized geometry with the accurate physics models from PENELOPE has been developed using the CUDA programming model (NVIDIA Corporation, Santa Clara, CA). Results: An outline of the new code and a sample x-ray imaging simulation with an anthropomorphic phantom are presented. A remarkable 27-fold speed up factor was obtained using a GPU compared to a single core CPU. Conclusions: The reported results show that GPUs are currently a good alternative to CPUs for the simulation of radiation transport. Since the performance of GPUs is currently increasing at a faster pace than that of CPUs, the advantages of GPU-based software are likely to be more pronounced in the future.
Heimann, F. U. M.; Rickenmann, D.; Turowski, J. M.; Kirchner, J. W.
2015-01-01
Especially in mountainous environments, the prediction of sediment dynamics is important for managing natural hazards, assessing in-stream habitats and understanding geomorphic evolution. We present the new modelling tool {sedFlow} for simulating fractional bedload transport dynamics in mountain streams. sedFlow is a one-dimensional model that aims to realistically reproduce the total transport volumes and overall morphodynamic changes resulting from sediment transport events such as major floods. The model is intended for temporal scales from the individual event (several hours to few days) up to longer-term evolution of stream channels (several years). The envisaged spatial scale covers complete catchments at a spatial discretisation of several tens of metres to a few hundreds of metres. sedFlow can deal with the effects of streambeds that slope uphill in a downstream direction and uses recently proposed and tested approaches for quantifying macro-roughness effects in steep channels. sedFlow offers different options for bedload transport equations, flow-resistance relationships and other elements which can be selected to fit the current application in a particular catchment. Local grain-size distributions are dynamically adjusted according to the transport dynamics of each grain-size fraction. sedFlow features fast calculations and straightforward pre- and postprocessing of simulation data. The high simulation speed allows for simulations of several years, which can be used, e.g., to assess the long-term impact of river engineering works or climate change effects. In combination with the straightforward pre- and postprocessing, the fast calculations facilitate efficient workflows for the simulation of individual flood events, because the modeller gets the immediate results as direct feedback to the selected parameter inputs. The model is provided together with its complete source code free of charge under the terms of the GNU General Public License (GPL) (www
Huang, Lei; Jiang, Jonathan H.; Murray, Lee T.; Damon, Megan R.; Su, Hui; Livesey, Nathaniel J.
2016-01-01
This study evaluates the distribution and variation of carbon monoxide (CO) in the upper troposphere and lower stratosphere (UTLS) during 2004-2012 as simulated by two chemical transport models, using the latest version of Aura Microwave Limb Sounder (MLS) observations. The simulated spatial distributions, temporal variations and vertical transport of CO in the UTLS region are compared with those observed by MLS. We also investigate the impact of surface emissions and deep convection on CO concentrations in the UTLS over different regions, using both model simulations and MLS observations. Global Modeling Initiative (GMI) and GEOS-Chem simulations of UTLS CO both show similar spatial distributions to observations. The global mean CO values simulated by both models agree with MLS observations at 215 and 147 hPa, but are significantly underestimated by more than 40% at 100 hPa. In addition, the models underestimate the peak CO values by up to 70% at 100 hPa, 60% at 147 hPa and 40% at 215 hPa, with GEOS-Chem generally simulating more CO at 100 hPa and less CO at 215 hPa than GMI. The seasonal distributions of CO simulated by both models are in better agreement with MLS in the Southern Hemisphere (SH) than in the Northern Hemisphere (NH), with disagreements between model and observations over enhanced CO regions such as southern Africa. The simulated vertical transport of CO shows better agreement with MLS in the tropics and the SH subtropics than the NH subtropics. We also examine regional variations in the relationships among surface CO emission, convection and UTLS CO concentrations. The two models exhibit emission-convection- CO relationships similar to those observed by MLS over the tropics and some regions with enhanced UTLS CO.
International Nuclear Information System (INIS)
Xu, Y; Tian, Z; Jiang, S; Jia, X; Zhou, L
2015-01-01
Purpose: Monte Carlo (MC) simulation is an important tool to solve radiotherapy and medical imaging problems. Low computational efficiency hinders its wide applications. Conventionally, MC is performed in a particle-by -particle fashion. The lack of control on particle trajectory is a main cause of low efficiency in some applications. Take cone beam CT (CBCT) projection simulation as an example, significant amount of computations were wasted on transporting photons that do not reach the detector. To solve this problem, we propose an innovative MC simulation scheme with a path-by-path sampling method. Methods: Consider a photon path starting at the x-ray source. After going through a set of interactions, it ends at the detector. In the proposed scheme, we sampled an entire photon path each time. Metropolis-Hasting algorithm was employed to accept/reject a sampled path based on a calculated acceptance probability, in order to maintain correct relative probabilities among different paths, which are governed by photon transport physics. We developed a package gMMC on GPU with this new scheme implemented. The performance of gMMC was tested in a sample problem of CBCT projection simulation for a homogeneous object. The results were compared to those obtained using gMCDRR, a GPU-based MC tool with the conventional particle-by-particle simulation scheme. Results: Calculated scattered photon signals in gMMC agreed with those from gMCDRR with a relative difference of 3%. It took 3.1 hr. for gMCDRR to simulate 7.8e11 photons and 246.5 sec for gMMC to simulate 1.4e10 paths. Under this setting, both results attained the same ∼2% statistical uncertainty. Hence, a speed-up factor of ∼45.3 was achieved by this new path-by-path simulation scheme, where all the computations were spent on those photons contributing to the detector signal. Conclusion: We innovatively proposed a novel path-by-path simulation scheme that enabled a significant efficiency enhancement for MC particle
International Nuclear Information System (INIS)
Mead, W.C.
1980-01-01
Ion acoustic turbulence is examined as one mechanism which could contribute to the inhibition of electron thermal transport which has been inferred from many laser-plasma experiments. The behavior of the ion acoustic instability is discussed from the viewpoint of the literature of 2-dimensional particle-in-cell simulations. Simulation techniques, limitations, and reported saturation mechanisms and levels are discussed. A scaling law for the effective collision frequency ν* can be fit to several workers' results to within an order-of-magnitude. The inferred ν* is shown to be 1-2 orders-of-magnitude too small to account for the transport inhibition seen in Nd-laser-produced plasmas. Several differences between the simulation conditions and laser-produced plasma conditions are noted
Simunek, J.; Sejna, M.; Jacques, D.; Langergraber, G.; Bradford, S. A.; van Genuchten, M. Th.
2012-04-01
We have dramatically expanded the capabilities of the HYDRUS (2D/3D) software package by developing new modules to account for processes not available in the standard HYDRUS version. These new modules include the DualPerm, C-Hitch, HP2/3, Wetland, and Unsatchem modules. The dual-permeability modeling approach of Gerke and van Genuchten [1993] simulating preferential flow and transport is implemented into the DualPerm module. Colloid transport and colloid-facilitated solute transport, the latter often observed for many contaminants, such as heavy metals, radionuclides, pharmaceuticals, pesticides, and explosives [Šimůnek et al., 2006] are implemented into the C-Hitch module. HP2 and HP3 are the two and three-dimensional alternatives of the HP1 module, currently available with HYDRUS-1D [Jacques and Šimůnek, 2005], that couple HYDRUS flow and transport routines with the generic geochemical model PHREEQC of Parkhurst and Appelo [1999]. The Wetland module includes two alternative approaches (CW2D of Langergraber and Šimůnek [2005] and CWM1 of Langergraber et al. [2009]) for modeling aerobic, anaerobic, and anoxic biogeochemical processes in natural and constructed wetlands. Finally, the Unsatchem module simulates the transport and reactions of major ions in a soil profile. Brief descriptions and an application of each module will be presented. Except for HP3, all modules simulate flow and transport processes in two-dimensional transport domains. All modules are fully supported by the HYDRUS graphical user interface. Further development of these modules, as well as of several other new modules (such as Overland), is still envisioned. Continued feedback from the research community is encouraged.
SIMULATION OF SEDIMENT TRANSPORT IN THE JEZIORO KOWALSKIE RESERVOIR LOCATED IN THE GLOWNA RIVER
Directory of Open Access Journals (Sweden)
Joanna Jaskuła
2015-07-01
Full Text Available The purpose of the presented research is the analysis of bed elevation changes caused by sediment accumulation in the Jezioro Kowalskie reservoir. The Jezioro Kowalskie reservoir is a two stage reservoir constructed in such a way that the upper preliminary zone is separated from the main part of the reservoir. The split of the reservoir parts is done with a small pre-dam, located in Jerzykowo town. The analysis of such a construction impact on changes of bed elevations in the reservoir in different flow conditions is presented. The HEC-RAS 5.0 Beta model is used for simulations. The sediment transport intensity is calculated from England-Hansen and Meyer-Peter and Muller formulae. The results showed the processes of sediment accumulation and slight erosion occuring in the preliminary zone of the reservoir. The choice of the flow intensity does not have a huge importance. Similar results are obtained for low as well as high flows. The results confirm, that two stage construction with separated preliminary zone is effective method preventing from the sedimentation of the reservoir.
Liu, Jin; Jewel, Yead; Dutta, Prashanta
2017-11-01
Escherichia coli lactose permease (LacY) actively transports lactose and other galactosides across cell membranes through lactose/H+ symport process. Lactose/H+ symport is a highly complex process that involves large-scale protein conformational changes. The complete picture of lactose/H+ symport is largely unclear. In this work, we develop the force field for sugar molecules compatible with PACE, a hybrid and coarse-grained force field that couples the united-atom protein models with the coarse-grained MARTINI water/lipid. After validation, we implement the new force field to investigate the binding of a β-D-galactopyranosyl-1-thio- β-D-galactopyranoside (TDG) molecule to a wild-type LacY. Transitions from inward-facing to outward-facing conformations upon TDG binding and protonation of Glu269 have been achieved from microsecond simulations. Both the opening of the periplasmic side and closure of the cytoplasmic side of LacY are consistent with experiments. Our analysis suggest that the conformational changes of LacY are a cumulative consequence of inter-domain H-bonds breaking at the periplasmic side, inter-domain salt-bridge formation at the cytoplasmic side, as well as the TDG orientational changes during the transition. This work is supported by US National Science Foundation under Grant No. CBET-1604211.
Energy Technology Data Exchange (ETDEWEB)
Petry, H.; Lippert, E.; Hendricks, J.; Ebel, A. [Koeln Univ. (Germany). Inst. fuer Geophysik und Meteorologie
1997-12-01
Within the framework of the STRATFLUT project (Simulation of the transport and the chemical transformation of aircraft exhaust at the tropopause region) a chemistry mechanism for applications in the tropopause region was developed and continuously improved (CHEST/CHEST2). This mechanism has been applied in various sensitivity studies and to the evaluation of effective aircraft emission indices. In particular, an increase of ozone production due to airtraffic induced NO{sub x} emissions is found. This increase depends in a non-linear manner on the atmospheric background conditions into which the exhaust is released, on the altitude of release (absolute and relative to the tropopause), on the emission amount, on the daytime of release, on season and on aerosol loading. The effect of NO{sub x} released during one day by a fleet of 10 aircrafts into a box on ozone was found to vary between 0.05 ppbv and 2.3 ppbv (relative changes between approximately 0.02% and 6.57%) depending on the specific assumptions for the respective experiment. (orig.) 144 figs., 42 tabs., 497 refs.
Penentuan Rute Angkutan Umum Optimal Dengan Transport Network Simulator (TRANETSIM di Kota Tuban
Directory of Open Access Journals (Sweden)
Any Riaya Nikita Ratriaga
2015-12-01
Full Text Available Seiring perkembangan ekonomi, jumlah penduduk yang mendiami Kota Tuban terus mengalami peningkatan. Kondisi tersebut menimbulkan dampak terhadap kegiatan di beberapa ruas jalan pada Kota Tuban. Perkembangan permukiman yang ekspansif ke pinggiran Kota Tuban juga menimbulkan bangkitan-bangkitan pergerakan baru.. Sirkulasi angkutan umum yang terdapat di Kota Tuban memiliki kondisi eksisting yang belum mencakup keseluruhan zona yang menjadi bangkitan dan tarikan pergerakan. Penelitian ini bertujuan untuk menentukan rute angkutan umum yang optimal untuk Kota Tuban. Untuk itu, dilakukan tiga tahapan untuk mencapai tujuan tersebut. Tahap pertama adalah mengukur bangkitan dan tarikan pergerakan tiap zona dengan matriks asal-tujuan. Tahap selanjutnya adalah melakukan pembobotan terhadap faktor-faktor penentu rute angkutan umum dengan teknik analisis Analytical Hierarchy Process (AHP menggunakan software Expert Choice. Tahap terakhir adalah menentukan rute angkutan umum yang optimal menggunakan software Transport Network Simulator (TRANETSIM. Berdasarkan analisis yang digunakan dalam tahapan penelitian, hasil yang diperoleh yaitu rute Terminal Kambang Putih – Desa Tunah (PP, Desa Tunah – Terminal Kambang Putih (PP, Terminal Kambang Putih – Desa Semanding (PP, serta Desa Semanding – Desa Tunah (PP.
Chua, V. P.
2015-12-01
Intensive agricultural, economic and industrial activities in Singapore and Malaysia have made our coastal areas under high risk of water pollution. A coupled ocean-hydrologic model is employed to perform three-dimensional simulations of flow and pollutant transport in Singapore coastal waters. The hydrologic SWAT model is coupled with the coastal ocean SUNTANS model by outputting streamflow and pollutant concentrations from the SWAT model and using them as inputs for the SUNTANS model at common boundary points. The coupled model is calibrated with observed sea surface elevations and velocities, and high correlation coefficients that exceed 0.97 and 0.91 are found for sea surface elevations and velocities, respectively. The pollutants are modeled as Gaussian passive tracers, and are released at five upstream locations in Singapore coastal waters. During the Northeast monsoon, pollutants released in Source 1 (Johor River), Source 2 (Tiram River), Source 3 (Layang River) and Source 4 (Layau River) enter the Singapore Strait after 4 days of release and reach Sentosa Island within 9 days. Meanwhile, pollutants released in Source 5 (Kallang River) reach Sentosa Island after 4 days. During the Southwest monsoon, the dispersion time is roughly doubled, with pollutants from Sources 1 - 4 entering the Singapore Strait only after 12 days of release due to weak currents.
NUMERICAL FLOW AND TRANSPORT SIMULATIONS SUPPORTING THE SALTSTONE FACILITY PERFORMANCE ASSESSMENT
Energy Technology Data Exchange (ETDEWEB)
Flach, G.
2009-02-28
The Saltstone Disposal Facility Performance Assessment (PA) is being revised to incorporate requirements of Section 3116 of the Ronald W. Reagan National Defense Authorization Act for Fiscal Year 2005 (NDAA), and updated data and understanding of vault performance since the 1992 PA (Cook and Fowler 1992) and related Special Analyses. A hybrid approach was chosen for modeling contaminant transport from vaults and future disposal cells to exposure points. A higher resolution, largely deterministic, analysis is performed on a best-estimate Base Case scenario using the PORFLOW numerical analysis code. a few additional sensitivity cases are simulated to examine alternative scenarios and parameter settings. Stochastic analysis is performed on a simpler representation of the SDF system using the GoldSim code to estimate uncertainty and sensitivity about the Base Case. This report describes development of PORFLOW models supporting the SDF PA, and presents sample results to illustrate model behaviors and define impacts relative to key facility performance objectives. The SDF PA document, when issued, should be consulted for a comprehensive presentation of results.
Predictive data-derived Bayesian statistic-transport model and simulator of sunken oil mass
Echavarria Gregory, Maria Angelica
Sunken oil is difficult to locate because remote sensing techniques cannot as yet provide views of sunken oil over large areas. Moreover, the oil may re-suspend and sink with changes in salinity, sediment load, and temperature, making deterministic fate models difficult to deploy and calibrate when even the presence of sunken oil is difficult to assess. For these reasons, together with the expense of field data collection, there is a need for a statistical technique integrating limited data collection with stochastic transport modeling. Predictive Bayesian modeling techniques have been developed and demonstrated for exploiting limited information for decision support in many other applications. These techniques brought to a multi-modal Lagrangian modeling framework, representing a near-real time approach to locating and tracking sunken oil driven by intrinsic physical properties of field data collected following a spill after oil has begun collecting on a relatively flat bay bottom. Methods include (1) development of the conceptual predictive Bayesian model and multi-modal Gaussian computational approach based on theory and literature review; (2) development of an object-oriented programming and combinatorial structure capable of managing data, integration and computation over an uncertain and highly dimensional parameter space; (3) creating a new bi-dimensional approach of the method of images to account for curved shoreline boundaries; (4) confirmation of model capability for locating sunken oil patches using available (partial) real field data and capability for temporal projections near curved boundaries using simulated field data; and (5) development of a stand-alone open-source computer application with graphical user interface capable of calibrating instantaneous oil spill scenarios, obtaining sets maps of relative probability profiles at different prediction times and user-selected geographic areas and resolution, and capable of performing post
Trend of surface solar radiation over Asia simulated by aerosol transport-climate model
Takemura, T.; Ohmura, A.
2009-12-01
Long-term records of surface radiation measurements indicate a decrease in the solar radiation between the 1950s and 1980s (“global dimming”), then its recovery afterward (“global brightening”) at many locations all over the globe [Wild, 2009]. On the other hand, the global brightening is delayed over the Asian region [Ohmura, 2009]. It is suggested that these trends of the global dimming and brightening are strongly related with a change in aerosol loading in the atmosphere which affect the climate change through the direct, semi-direct, and indirect effects. In this study, causes of the trend of the surface solar radiation over Asia during last several decades are analyzed with an aerosol transport-climate model, SPRINTARS. SPRINTARS is coupled with MIROC which is a general circulation model (GCM) developed by Center for Climate System Research (CCSR)/University of Tokyo, National Institute for Environmental Studies (NIES), and Frontier Research Center for Global Change (FRCGC) [Takemura et al., 2000, 2002, 2005, 2009]. The horizontal and vertical resolutions are T106 (approximately 1.1° by 1.1°) and 56 layers, respectively. SPRINTARS includes the transport, radiation, cloud, and precipitation processes of all main tropospheric aerosols (black and organic carbons, sulfate, soil dust, and sea salt). The model treats not only the aerosol mass mixing ratios but also the cloud droplet and ice crystal number concentrations as prognostic variables, and the nucleation processes of cloud droplets and ice crystals depend on the number concentrations of each aerosol species. Changes in the cloud droplet and ice crystal number concentrations affect the cloud radiation and precipitation processes in the model. Historical emissions, that is consumption of fossil fuel and biofuel, biomass burning, aircraft emissions, and volcanic eruptions are prescribed from database provided by the Aerosol Model Intercomparison Project (AeroCom) and the latest IPCC inventories
Computer simulation-based framework for transportation evacuation in major trip generator.
2009-01-01
Since emergencies including both natural disasters and man-made incidents, are happening more and more : frequently, evacuation, especially transportation evacuation, is becoming a hot research focus in recent years. : Currently, transportation evacu...
James, Andrew I.; Jawitz, James W.; Munoz-Carpena, Rafael
2009-01-01
A model to simulate transport of materials in surface water and ground water has been developed to numerically approximate solutions to the advection-dispersion equation. This model, known as the Transport and Reaction Simulation Engine (TaRSE), uses an algorithm that incorporates a time-splitting technique where the advective part of the equation is solved separately from the dispersive part. An explicit finite-volume Godunov method is used to approximate the advective part, while a mixed-finite element technique is used to approximate the dispersive part. The dispersive part uses an implicit discretization, which allows it to run stably with a larger time step than the explicit advective step. The potential exists to develop algorithms that run several advective steps, and then one dispersive step that encompasses the time interval of the advective steps. Because the dispersive step is computationally most expensive, schemes can be implemented that are more computationally efficient than non-time-split algorithms. This technique enables scientists to solve problems with high grid Peclet numbers, such as transport problems with sharp solute fronts, without spurious oscillations in the numerical approximation to the solution and with virtually no artificial diffusion.
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
Performance Assessment of Fixed and Flexible Public Transport in a Multi Agent Simulation Framework
Narayan, Jishnu; Cats, O.; van Oort, N.; Hoogendoorn, S.P.; Esztergár-Kiss, Domokos; Mátrai, Tamás; Tóth, János; Varga, István
2017-01-01
The emergence of innovative mobility solutions that offer flexible transport services, is changing the way urban public transport systems will be designed. Such mobility solutions offer on demand transport services and hence can solve the problems inherent with traditional line based and schedule
Mass Conservation in a Chemical Transport Model and its Effect on CO2 and SF6 Simulations
Zhu, Z.; Weaver, C.; Kawa, S. R.; Douglass, A. R.; Bhartia, P. K. (Technical Monitor)
2002-01-01
Chemical transport models (CTMs) must conserve mass to be useful for applications involving assessment of the effect of various pollutants on the troposphere and stratosphere. Furthermore, calculations of the evolution of constituents such as SF6 are used to evaluate overall model transport, and interpretation of such simulations is clouded if mass conservation is not assured. For realistic simulations or predictions, it is crucial that constituents are not produced or lost by transport or other processes in the CTMs. Analysis of CO2 and SF6 experiments using a CTM shows that problems with mass conservation can seriously degrade the simulations. Failure to conserve mass results from inconsistency of the surface pressure tendency and the divergence of horizontal mass flux when the model is forced by assimilated meteorological data. We have developed an effective method to eliminate the inconsistency by modifying the divergent part of the wind field. The changes in the wind fields are quite small but the impact on mass conservation is large. Parameterizations of physical processes such as convection or turbulent transport can also affect mass conservation. The lack of conservation is small but accumulates when integrations are lengthy such as required for SF6. This lack of conservation is found using winds from either a GCM or from an assimilation system. A simple adjustment removes much of the inaccuracy in the convective parameterization. A CO2 simulation using assimilated winds from the most recent version of the Goddard Earth Observing System Data Assimilation System will be used to illustrate the impact of these transport improvements.
International Nuclear Information System (INIS)
Gupta, N.K.
2002-01-01
The effects of radiation transport on hydrodynamic parameters of laser produced plasmas are studied. LTE and non-LTE atomic models are used to calculate multi group opacities and emissivities. Screened hydrogenic atom model is used to calculate the energy levels. The population densities of neutral to fully ionized ions are obtained by solving the steady state rate equations. Radiation transport is treated in multi-group diffusion or Sn method. A comparison is made between 1 and 100 group radiation transport and LTE and non-LTE models. For aluminium, multi group radiation transport leads to much higher mass ablation as compared to the 1 group and no radiation transport cases. This in turn leads to higher ablation pressures. However, for gold gray approximation gives higher mass ablation as compared to multi group simulations. LTE conversion efficiency of laser light into x-rays is more than the non-LTE estimates. For LTE as well as non-LTE cases, the one group approximation over-predicts the conversion efficiency Multi group non-LTE simulations predict that the conversion efficiency increases with laser intensity up to a maximum and then it decreases. (author)
Directory of Open Access Journals (Sweden)
N. Spichtinger
2004-01-01
Full Text Available Forest fire emissions have a strong impact on the concentrations of trace gases and aerosols in the atmosphere. In order to quantify the influence of boreal forest fire emissions on the atmospheric composition, the fire seasons of 1997 and 1998 are compared in this paper. Fire activity in 1998 was very strong, especially over Canada and Eastern Siberia, whereas it was much weaker in 1997. According to burned area estimates the burning in 1998 was more than six times as intense as in 1997. Based on hot spot locations derived from ATSR (Along Track Scanning Radiometer data and official burned area data, fire emissions were estimated and their transport was simulated with a Lagrangian tracer transport model. Siberian and Canadian forest fire tracers were distinguished to investigate the transport of both separately. The fire emissions were transported even over intercontinental distances. Due to the El Niño induced meteorological situation, transport from Siberia to Canada was enhanced in 1998. Siberian fire emissions were transported towards Canada and contributed concentrations more than twice as high as those due to Canada's own CO emissions by fires. In 1998 both tracers arrive at higher latitudes over Europe, which is due to a higher North Atlantic Oscillation (NAO index in 1998. The simulated emission plumes are compared to CMDL (Climate Monitoring and Diagnostics Laboratory CO2 and CO data, Total Ozone Mapping Spectrometer (TOMS aerosol index (AI data and Global Ozone Monitoring Experiment (GOME tropospheric NO2 and HCHO columns. All the data show clearly enhanced signals during the burning season of 1998 compared to 1997. The results of the model simulation are in good agreement with ground-based as well as satellite-based measurements.
Energy Technology Data Exchange (ETDEWEB)
Bauer, Georg; Gamnitzer, Peter [Institute for Computational Mechanics, Technische Universität München, Boltzmannstr. 15, 85747 Garching (Germany); Gravemeier, Volker, E-mail: vgravem@lnm.mw.tum.de [Institute for Computational Mechanics, Technische Universität München, Boltzmannstr. 15, 85747 Garching (Germany); Emmy Noether Research Group “Computational Multiscale Methods for Turbulent Combustion”, Technische Universität München, Boltzmannstr. 15, 85747 Garching (Germany); Wall, Wolfgang A. [Institute for Computational Mechanics, Technische Universität München, Boltzmannstr. 15, 85747 Garching (Germany)
2013-10-15
Highlights: •We present a computational method for coupled multi-ion transport in turbulent flow. •The underlying formulation is a variational multiscale finite element method. •It is combined with the isogeometric concept for electrochemical systems. •Coupled multi-ion transport in fully turbulent Taylor–Couette flow is simulated. •This example is an important model problem for rotating cylinder electrodes. -- Abstract: Electrochemical processes, such as electroplating of large items in galvanic baths, are often coupled to turbulent flow. In this study, we propose an isogeometric residual-based variational multiscale finite element method for multi-ion transport in dilute electrolyte solutions under turbulent flow conditions. In other words, this means that the concepts of isogeometric discretization and variational multiscale methods are successfully combined for developing a method capable of simulating the challenging problem of coupled multi-ion transport in turbulent flow. We present a comprehensive three-dimensional computational method taking into account, among others, coupled convection–diffusion-migration equations subject to an electroneutrality constraint in combination with phenomenological electrode-kinetics modeling. The electrochemical subproblem is one-way coupled to turbulent incompressible flow via convection. Ionic mass transfer in turbulent Taylor–Couette flow is investigated, representing an important model problem for rotating-cylinder-electrode configurations. Multi-ion transport as considered here is an example for mass transport at high Schmidt number (Sc=1389). An isogeometric discretization is especially advantageous for the present problem, since (i) curved boundaries can be represented exactly, and (ii) it has been proven to provide very accurate solutions for flow quantities when being applied in combination with residual-based variational multiscale modeling. We demonstrate that the method is robust and provides
International Nuclear Information System (INIS)
Holford, D.J.
1994-01-01
This document is a user's manual for the Rn3D finite element code. Rn3D was developed to simulate gas flow and radon transport in variably saturated, nonisothermal porous media. The Rn3D model is applicable to a wide range of problems involving radon transport in soil because it can simulate either steady-state or transient flow and transport in one-, two- or three-dimensions (including radially symmetric two-dimensional problems). The porous materials may be heterogeneous and anisotropic. This manual describes all pertinent mathematics related to the governing, boundary, and constitutive equations of the model, as well as the development of the finite element equations used in the code. Instructions are given for constructing Rn3D input files and executing the code, as well as a description of all output files generated by the code. Five verification problems are given that test various aspects of code operation, complete with example input files, FORTRAN programs for the respective analytical solutions, and plots of model results. An example simulation is presented to illustrate the type of problem Rn3D is designed to solve. Finally, instructions are given on how to convert Rn3D to simulate systems other than radon, air, and water
Nomeli, Mohammad; Riaz, Amir
2017-11-01
Direct numerical simulation of reactive flow and a long-term geochemical modeling of CO2 sequestration is carried out in a fractured media to investigate its impact on CO2 transport and storage capacity. The fracture is modeled by considering flow of CO2 between finite plates. We study the physics and the critical time of blockage for a fracture to interpret the results. To this end, we employ direct numerical simulation tools and algorithms to simulate incompressible flow along with necessary transport equations that capture the kinetics of relevant chemical reactions. The numerical model is based on a finite volume method using a sequential non-iterative approach. It is found that the reactive transport of minerals has an important effect on reservoir porosity and permeability. According to the simulations, the flow of injected CO2 in the fracture is controlled by changes in the pore-scale permeability. The fracture ceases to be a fluid channel due to geochemical reactions of minerals. In addition, using parameter analysis we also determine the effect of various reaction kinetics on permeability of porous media.
International Nuclear Information System (INIS)
Rockhold, M.L.; Wurstner, S.K.
1991-03-01
The objective of this work was to test the ability of the PORFLO-3 computer code to simulate water infiltration and solute transport in dry soils. Data from a field-scale unsaturated zone flow and transport experiment, conducted near Las Cruces, New Mexico, were used for model validation. A spatial moment analysis was used to provide a quantitative basis for comparing the mean simulated and observed flow behavior. The scope of this work was limited to two-dimensional simulations of the second experiment at the Las Cruces trench site. Three simulation cases are presented. The first case represents a uniform soil profile, with homogeneous, isotropic hydraulic and transport properties. The second and third cases represent single stochastic realizations of randomly heterogeneous hydraulic conductivity fields, generated from the cumulative probability distribution of the measured data. Two-dimensional simulations produced water content changes that matched the observed data reasonably well. Models that explicitly incorporated heterogeneous hydraulic conductivity fields reproduced the characteristics of the observed data somewhat better than a uniform, homogeneous model. Improved predictions of water content changes at specific spatial locations were obtained by adjusting the soil hydraulic properties. The results of this study should only be considered a qualitative validation of the PORFLO-3 code. However, the results of this study demonstrate the importance of site-specific data for model calibration. Applications of the code for waste management and remediation activities will require site-specific data for model calibration before defensible predictions of unsaturated flow and containment transport can be made. 23 refs., 16 figs., 3 tabs
DEFF Research Database (Denmark)
Zelovich, Tamar; Hansen, Thorsten; Liu, Fulai
2017-01-01
A parameter-free version of the recently developed driven Liouville-von Neumann equation [T. Zelovich et al., J. Chem. Theory Comput. 10(8), 2927-2941 (2014)] for electronic transport calculations in molecular junctions is presented. The single driving rate, appearing as a fitting parameter in th......-box" algorithms to simulate electron dynamics in open quantum systems out of equilibrium.......A parameter-free version of the recently developed driven Liouville-von Neumann equation [T. Zelovich et al., J. Chem. Theory Comput. 10(8), 2927-2941 (2014)] for electronic transport calculations in molecular junctions is presented. The single driving rate, appearing as a fitting parameter...
DEFF Research Database (Denmark)
Salling, Kim Bang; Leleur, Steen
2006-01-01
calculation, where risk analysis (RA) is car-ried out using Monte Carlo Simulation (MCS). After a de-scription of the deterministic and stochastic calculations emphasis is paid to the RA part of CBA-DK with consid-erations about which probability distributions to make use of. Furthermore, a comprehensive......This paper presents the Danish CBA-DK software model for assessment of transport infrastructure projects. The as-sessment model is based on both a deterministic calcula-tion following the cost-benefit analysis (CBA) methodol-ogy in a Danish manual from the Ministry of Transport and on a stochastic...
Monte-Carlo Impurity transport simulations in the edge of the DIII-D tokamak using the MCI code
International Nuclear Information System (INIS)
Evans, T.E.; Mahdavi, M.A.; Sager, G.T.; West, W.P.; Fenstermacher, M.E.; Meyer, W.H.; Porter, G.D.
1995-07-01
A Monte-Carlo Impurity (MCI) transport code is used to follow trace impurities through multiple ionization states in realistic 2-D tokamak geometries. The MCI code is used to study impurity transport along the open magnetic field lines of the Scrape-off Layer (SOL) and to understand how impurities get into the core from the SOL. An MCI study concentrating on the entrainment of carbon impurities ions by deuterium background plasma into the DIII-D divertor is discussed. MCI simulation results are compared to experimental DIII-D carbon measurements
International Nuclear Information System (INIS)
Trebotich, David
2007-01-01
We have developed a simulation capability to model multiscale flow and transport in complex biological systems based on algorithms and software infrastructure developed under the SciDAC APDEC CET. The foundation of this work is a new hybrid fluid-particle method for modeling polymer fluids in irregular microscale geometries that enables long-time simulation of validation experiments. Both continuum viscoelastic and discrete particle representations have been used to model the constitutive behavior of polymer fluids. Complex flow environment geometries are represented on Cartesian grids using an implicit function. Direct simulation of flow in the irregular geometry is then possible using embedded boundary/volume-of-fluid methods without loss of geometric detail. This capability has been used to simulate biological flows in a variety of application geometries including biomedical microdevices, anatomical structures and porous media
Commelin, Meindert; Martins Bento, Celia; Baartman, Jantiene; Geissen, Violette
2016-04-01
Glyphosate is one of the most widely used herbicides in the world. The wide and extensive use of glyphosate makes it important to be certain about the safety of glyphosate to off-target environments and organisms. This research aims to create more detailed insight into the distribution processes of glyphosate, and the effect that dynamic sediment transport processes have on this distribution, during water erosion in agricultural fields. Glyphosate distribution characteristics are investigated for two different soil surfaces: a smooth surface, and a surface with seeding lines on the contour. The capacity to transport glyphosate for different sediment groups was investigated. These groups were water-eroded sediment and sedimentation areas found on the plot surface. The contribution of particle bonded and dissolved transport to total overland transportation of glyphosate was analysed with a mass balance study. The experiment was conducted in the Wageningen UR rainfall simulator. Plots of 0.5m2 were used, with a 5% slope, and a total of six experimental simulations were done. A rainfall event with an intensity of 30mm/h was simulated, applied in four showers of 15 minutes each with 30 minutes pause in between. Glyphosate (16mg/kg) was applied on the top 20cm of each plot, and in the downstream part, soil samples were taken. Glyphosate analysis was done using HPLC-MS/MS (High Performance Liquid Chromatography tandem Mass Spectrometry). Besides that, photo analysis with eCognition was used to derive the soil surface per sediment group. The results show that particle bonded transport of glyphosate contributes significantly (for at least 25%) to glyphosate transport during a rainstorm event. Particle size and organic matter have a large influence on the mobility of glyphosate and on the transported quantity to off-target areas. Moreover, seeding lines on the soil surface decreased total overland transport, both of sediment and glyphosate. Taking this into account, plots
Energy Technology Data Exchange (ETDEWEB)
Baes, C.F. III; Sharp, R.D.; Sjoreen, A.L.; Hermann, O.W.
1984-11-01
TERRA is a computer code which calculates concentrations of radionuclides and ingrowing daughters in surface and root-zone soil, produce and feed, beef, and milk from a given deposition rate at any location in the conterminous United States. The code is fully integrated with seven other computer codes which together comprise a Computerized Radiological Risk Investigation System, CRRIS. Output from either the long range (> 100 km) atmospheric dispersion code RETADD-II or the short range (<80 km) atmospheric dispersion code ANEMOS, in the form of radionuclide air concentrations and ground deposition rates by downwind location, serves as input to TERRA. User-defined deposition rates and air concentrations may also be provided as input to TERRA through use of the PRIMUS computer code. The environmental concentrations of radionuclides predicted by TERRA serve as input to the ANDROS computer code which calculates population and individual intakes, exposures, doses, and risks. TERRA incorporates models to calculate uptake from soil and atmospheric deposition on four groups of produce for human consumption and four groups of livestock feeds. During the environmental transport simulation, intermediate calculations of interception fraction for leafy vegetables, produce directly exposed to atmospherically depositing material, pasture, hay, and silage are made based on location-specific estimates of standing crop biomass. Pasture productivity is estimated by a model which considers the number and types of cattle and sheep, pasture area, and annual production of other forages (hay and silage) at a given location. Calculations are made of the fraction of grain imported from outside the assessment area. TERRA output includes the above calculations and estimated radionuclide concentrations in plant produce, milk, and a beef composite by location.
International Nuclear Information System (INIS)
Baes, C.F. III; Sharp, R.D.; Sjoreen, A.L.; Hermann, O.W.
1984-11-01
TERRA is a computer code which calculates concentrations of radionuclides and ingrowing daughters in surface and root-zone soil, produce and feed, beef, and milk from a given deposition rate at any location in the conterminous United States. The code is fully integrated with seven other computer codes which together comprise a Computerized Radiological Risk Investigation System, CRRIS. Output from either the long range (> 100 km) atmospheric dispersion code RETADD-II or the short range (<80 km) atmospheric dispersion code ANEMOS, in the form of radionuclide air concentrations and ground deposition rates by downwind location, serves as input to TERRA. User-defined deposition rates and air concentrations may also be provided as input to TERRA through use of the PRIMUS computer code. The environmental concentrations of radionuclides predicted by TERRA serve as input to the ANDROS computer code which calculates population and individual intakes, exposures, doses, and risks. TERRA incorporates models to calculate uptake from soil and atmospheric deposition on four groups of produce for human consumption and four groups of livestock feeds. During the environmental transport simulation, intermediate calculations of interception fraction for leafy vegetables, produce directly exposed to atmospherically depositing material, pasture, hay, and silage are made based on location-specific estimates of standing crop biomass. Pasture productivity is estimated by a model which considers the number and types of cattle and sheep, pasture area, and annual production of other forages (hay and silage) at a given location. Calculations are made of the fraction of grain imported from outside the assessment area. TERRA output includes the above calculations and estimated radionuclide concentrations in plant produce, milk, and a beef composite by location
Development of a Groundwater Transport Simulation Tool for Remedial Process Optimization
Energy Technology Data Exchange (ETDEWEB)
Ivarson, Kristine A.; Hanson, James P.; Tonkin, M.; Miller, Charles W.; Baker, S.
2015-01-14
The groundwater remedy for hexavalent chromium at the Hanford Site includes operation of five large pump-and-treat systems along the Columbia River. The systems at the 100-HR-3 and 100-KR-4 groundwater operable units treat a total of about 9,840 liters per minute (2,600 gallons per minute) of groundwater to remove hexavalent chromium, and cover an area of nearly 26 square kilometers (10 square miles). The pump-and-treat systems result in large scale manipulation of groundwater flow direction, velocities, and most importantly, the contaminant plumes. Tracking of the plumes and predicting needed system modifications is part of the remedial process optimization, and is a continual process with the goal of reducing costs and shortening the timeframe to achieve the cleanup goals. While most of the initial system evaluations are conducted by assessing performance (e.g., reduction in contaminant concentration in groundwater and changes in inferred plume size), changes to the well field are often recommended. To determine the placement for new wells, well realignments, and modifications to pumping rates, it is important to be able to predict resultant plume changes. In smaller systems, it may be effective to make small scale changes periodically and adjust modifications based on groundwater monitoring results. Due to the expansive nature of the remediation systems at Hanford, however, additional tools were needed to predict the plume reactions to system changes. A computer simulation tool was developed to support pumping rate recommendations for optimization of large pump-and-treat groundwater remedy systems. This tool, called the Pumping Optimization Model, or POM, is based on a 1-layer derivation of a multi-layer contaminant transport model using MODFLOW and MT3D.
Hybrid simulations of radial transport driven by the Rayleigh-Taylor instability
Delamere, P. A.; Stauffer, B. H.; Ma, X.
2017-12-01
Plasma transport in the rapidly rotating giant magnetospheres is thought to involve a centrifugally-driven flux tube interchange instability, similar to the Rayleigh-Taylor (RT) instability. In three dimensions, the convective flow patterns associated with the RT instability can produce strong guide field reconnection, allowing plasma mass to move radially outward while conserving magnetic flux (Ma et al., 2016). We present a set of hybrid (kinetic ion / fluid electron) plasma simulations of the RT instability using high plasma beta conditions appropriate for Jupiter's inner and middle magnetosphere. A density gradient, combined with a centrifugal force, provide appropriate RT onset conditions. Pressure balance is achieved by initializing two ion populations: one with fixed temperature, but varying density, and the other with fixed density, but a temperature gradient that offsets the density gradient from the first population and the centrifugal force (effective gravity). We first analyze two-dimensional results for the plane perpendicular to the magnetic field by comparing growth rates as a function of wave vector following Huba et al. (1998). Prescribed perpendicular wave modes are seeded with an initial velocity perturbation. We then extend the model to three dimensions, introducing a stabilizing parallel wave vector. Boundary conditions in the parallel direction prohibit motion of the magnetic field line footprints to model the eigenmodes of the magnetodisc's resonant cavity. We again compare growth rates based on perpendicular wave number, but also on the parallel extent of the resonant cavity, which fixes the size of the largest parallel wavelength. Finally, we search for evidence of strong guide field magnetic reconnection within the domain by identifying areas with large parallel electric fields or changes in magnetic field topology.
Energy Technology Data Exchange (ETDEWEB)
Barcellos, Luiz Felipe F.C.; Bodmann, Bardo E.J.; Vilhena, Marco T.M.B., E-mail: luizfelipe.fcb@gmail.com, E-mail: bardo.bodmann@ufrgs.br, E-mail: mtmbvilhena@gmail.com [Universidade Federal do Rio Grande do Sul (UFRGS), Porto Alegre, RS (Brazil). Grupo de Estudos Nucleares; Leite, Sergio Q. Bogado, E-mail: sbogado@ibest.com.br [Comissao Nacional de Energia Nuclear (CNEN), Rio de Janeiro, RJ (Brazil)
2017-07-01
In this work a Monte Carlo simulator with continuous energy is used. This simulator distinguishes itself by using the sum of three probability distributions to represent the neutron spectrum. Two distributions have known shape, but have varying population of neutrons in time, and these are the fission neutron spectrum (for high energy neutrons) and the Maxwell-Boltzmann distribution (for thermal neutrons). The third distribution has an a priori unknown and possibly variable shape with time and is determined from parametrizations of Monte Carlo simulation. It is common practice in neutron transport calculations, e.g. multi-group transport, to consider that the neutrons only lose energy with each scattering reaction and then to use a thermal group with a Maxwellian distribution. Such an approximation is valid due to the fact that for fast neutrons up-scattering occurrence is irrelevant, being only appreciable at low energies, i.e. in the thermal energy region, in which it can be regarded as a Maxwell-Boltzmann distribution for thermal equilibrium. In this work the possible neutron-matter interactions are simulated with exception of the up-scattering of neutrons. In order to preserve the thermal spectrum, neutrons are selected stochastically as being part of the thermal population and have an energy attributed to them taken from a Maxwellian distribution. It is then shown how this procedure can emulate the up-scattering effect by the increase in the neutron population kinetic energy. Since the simulator uses tags to identify the reactions it is possible not only to plot the distributions by neutron energy, but also by the type of interaction with matter and with the identification of the target nuclei involved in the process. This work contains some preliminary results obtained from a Monte Carlo simulator for neutron transport that is being developed at Federal University of Rio Grande do Sul. (author)
Energy Technology Data Exchange (ETDEWEB)
Boughanem, H.
1998-03-24
The assumption of gradient transport for the mean reaction progress variable has a limited domain of validity in premixed turbulent combustion. The existence of two turbulent transport regimes, gradient and counter-gradient, is demonstrated in the present work using Direct Numerical Simulations (DNS) of plane flame configurations. The DNS data base describes the influence of the heat release factor, of the turbulence-to-flame velocity ratio, and of an external pressure gradient. The simulations reveal a strong correlation between the regime of turbulent transport and the turbulent flame speed and turbulent flame thickness. These effects re not well described by current turbulent combustion models. A conditional approach `fresh gases / burnt gases` is proposed to overcome these difficulties. Furthermore, he development of flame instabilities in turbulent configurations is also observed in the simulations. A criterion is derived that determines the domain of occurrence of these instabilities (Darrieus- Landau instabilities, Rayleigh- Taylor instabilities, thermo-diffusive instabilities). This criterion suggests that the domain of occurrence of flame instabilities is not limited to small Reynolds numbers. (author) 98 refs.
Thermal transport in UO_{2} with defects and fission products by molecular dynamics simulations
Energy Technology Data Exchange (ETDEWEB)
Liu, Xiang-Yang [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Cooper, Michael William Donald [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Mcclellan, Kenneth James [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Lashley, Jason Charles [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Byler, Darrin David [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Stanek, Christopher Richard [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Andersson, Anders David Ragnar [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
2015-10-14
The importance of the thermal transport in nuclear fuel has motivated a wide range of experimental and modelling studies. In this report, the reduction of thermal transport in UO_{2} due to defects and fission products has been investigated using non-equilibrium MD simulations, with two sets of empirical potentials for studying the degregation of UO_{2} thermal conductivity including a Buckingham type interatomic potential and a recently developed EAM type interatomic potential. Additional parameters for U^{5+} and Zr^{4+} in UO_{2} have been developed for the EAM potential. The thermal conductivity results from MD simulations are then corrected for the spin-phonon scattering through Callaway model formulations. To validate the modelling results, comparison was made with experimental measurements on single crystal hyper-stoichiometric UO_{2+x} samples.
Yang, Chen; Liu, Ying
2017-08-01
A two-dimensional depth-integrated numerical model is refined in this paper to simulate the hydrodynamics, graded sediment transport process and the fate of faecal bacteria in estuarine and coastal waters. The sediment mixture is divided into several fractions according to the grain size. A bed evolution model is adopted to simulate the processes of the bed elevation change and sediment grain size sorting. The faecal bacteria transport equation includes enhanced source and sink terms to represent bacterial kinetic transformation and disappearance or reappearance due to sediment deposition or re-suspension. A novel partition ratio and dynamic decay rates of faecal bacteria are adopted in the numerical model. The model has been applied to the turbid water environment in the Bristol Channel and Severn estuary, UK. The predictions by the present model are compared with field data and those by non-fractionated model.
Directory of Open Access Journals (Sweden)
Manuel Cánovas
2017-09-01
Full Text Available Density-driven flow and heat transport processes in 2-D porous media scenarios are governed by coupled, non-linear, partial differential equations that normally have to be solved numerically. In the present work, a model based on the network method simulation is designed and applied to simulate these processes, providing steady state patterns that demonstrate its computational power and reliability. The design is relatively simple and needs very few rules. Two applications in which heat is transported by natural convection in confined and saturated media are studied: slender boxes heated from below (a kind of Bénard problem and partially heated horizontal plates in rectangular domains (the Elder problem. The streamfunction and temperature patterns show that the results are coherent with those of other authors: steady state patterns and heat transfer depend both on the Rayleigh number and on the characteristic Darcy velocity derived from the values of the hydrological, thermal and geometrical parameters of the problems.
International Nuclear Information System (INIS)
Aggarwal, S.; Ryland, S.; Peck, R.
1980-01-01
This report outlines a methodology to study the effects of disruptive events on nuclear waste material in stable geologic sites. The methodology is based upon developing a discrete events model that can be simulated on the computer. This methodology allows a natural development of simulation models that use computer resources in an efficient manner. Accurate modeling in this area depends in large part upon accurate modeling of ion transport behavior in the storage media. Unfortunately, developments in this area are not at a stage where there is any consensus on proper models for such transport. Consequently, our work is directed primarily towards showing how disruptive events can be properly incorporated in such a model, rather than as a predictive tool at this stage. When and if proper geologic parameters can be determined, then it would be possible to use this as a predictive model. Assumptions and their bases are discussed, and the mathematical and computer model are described
Analysis of the radial transport of tracers in a turbulence simulation
Sánchez Burillo, G.; van Milligen, B. Ph.; Thyagaraja, A.
2009-04-01
It has been suggested that radial transport in turbulent plasmas may be nonlocal and non-Markovian. In this paper the transport of test particles in the global, electromagnetic, three-dimensional code CUTIE [A. Thyagaraja et al., Phys. Plasmas 12, 090907 (2005)] is characterized. This code includes a nonlinear feedback mechanism between the meso- and macroscales that are expected to lead to some degree of self-organization that should be reflected in the trajectories of the tracer particles. Several techniques are used to analyze these trajectories, and indeed long-range spatial and temporal correlations are detected, indicating that effective global radial transport in CUTIE does not satisfy the traditional paradigm of diffusive transport. Part of this result can be explained from the existence of propagating ballistic events, and another part from a dependence of local transport properties on the safety factor: local transport is found to depend sensitively on the position relative to specific rational surfaces.
Ott, L. E.; Pawson, S.; Zhu, Z.; Brix, H.; Collatz, G. J.; Gregg, W. W.; Hill, C. N.; Menemenlis, D.; Potter, C. S.; Bowman, K. W.; Dutkiewicz, S.; Eldering, A.; Fisher, J. B.; Follows, M. J.; Gunson, M. R.; Jucks, K. W.; Kawa, S. R.; Liu, J.; Lee, M.
2011-12-01
Many components of the carbon cycle are constrained by a variety of remote sensing measurements. Observations of land surface parameters constrain estimates of carbon flux from terrestrial biosphere models while estimates of oceanic carbon fluxes are informed by satellite observations of ocean color and ocean properties. Atmospheric CO2 concentrations, which are governed by the balance of terrestrial, oceanic, and anthropogenic fluxes, are observed from space by an expanding suite of instruments (AIRS, TES, and GOSAT) in addition to being monitored by an extensive global network of surface stations. Additionally, atmospheric transport patterns simulated by NASA's GEOS-5 data analysis system are strongly influenced by observations of atmospheric state variables. NASA's Carbon Monitoring System Flux Pilot Project was created to quantify the constraints placed on carbon flux estimates by the current observing system and to assess what additional observational needs are required for future monitoring and attribution efforts. To this end, we have conducted an ensemble of GEOS-5 modeling studies using different combinations of two sets of land (NASA-CASA, CASA-GFED) and two sets of ocean (NOBM, ECCO2/Darwin) fluxes. Results from this ensemble of simulations are sampled at locations consistent with NOAA GMD and TCCON surface networks as well as locations of AIRS, TES, and GOSAT overpasses to quantify how surface flux uncertainty may be observed by different observing systems. Additionally, an ensemble of GEOS-5 simulations with alterations to subgrid-scale transport parameterizations is analyzed to compare model transport uncertainty with flux uncertainty. Our results indicate that uncertainty in both land and ocean flux estimates can introduce a large degree of variability into atmospheric CO2 distributions and that the magnitude of these differences is observable by existing satellite and in situ platforms. In contrast, transport uncertainty introduced by subgrid
Ranatunga, T.
2017-12-01
Modeling of fate and transport of fecal bacteria in a watershed is a processed based approach that considers releases from manure, point sources, and septic systems. Overland transport with water and sediments, infiltration into soils, transport in the vadose zone and groundwater, die-off and growth processes, and in-stream transport are considered as the other major processes in bacteria simulation. This presentation will discuss a simulation of fecal indicator bacteria source loading and in-stream conditions of a non-tidal watershed (Cedar Bayou Watershed) in South Central Texas using two models; Spatially Explicit Load Enrichment Calculation Tool (SELECT) and Soil and Water Assessment Tool (SWAT). Furthermore, it will discuss a probable approach of bacteria source load reduction in order to meet the water quality standards in the streams. The selected watershed is listed as having levels of fecal indicator bacteria that posed a risk for contact recreation and wading by the Texas Commission of Environmental Quality (TCEQ). The SELECT modeling approach was used in estimating the bacteria source loading from land categories. Major bacteria sources considered were, failing septic systems, discharges from wastewater treatment facilities, excreta from livestock (Cattle, Horses, Sheep and Goat), excreta from Wildlife (Feral Hogs, and Deer), Pet waste (mainly from Dogs), and runoff from urban surfaces. The estimated source loads from SELECT model were input to the SWAT model, and simulate the bacteria transport through the land and in-stream. The calibrated SWAT model was then used to estimate the indicator bacteria in-stream concentrations for future years based on regional land use, population and household forecast (up to 2040). Based on the reductions required to meet the water quality standards in-stream, the corresponding required source load reductions were estimated.
Czech Academy of Sciences Publication Activity Database
Schauer, Petr
2007-01-01
Roč. 29, č. 6 (2007), s. 249-253 ISSN 0161-0457 R&D Projects: GA ČR GA102/04/2144 Institutional research plan: CEZ:AV0Z20650511 Keywords : Monte Carlo simulation * photon transport * scintillation detector * single crystal scintillator * lightguides * signal processing * SEM * S(T)EM Subject RIV: JA - Electronics ; Optoelectronics, Electrical Engineering Impact factor: 0.324, year: 2007
Shibeshi, Shewaferaw S; Everett, Joseph; Venable, Demetrius D; Collins, William E
2005-01-01
Previous studies indicate that blood flow and transport of macromolecules in the cardiovascular system and tissues are essential to understand the genesis and progression of arterial diseases and for the effective implementation of arterial grafts, as well as to devise efficient drug delivery mechanisms. In the present study, we use computational fluid dynamics to simulate the blood flow and transport of low-density lipoproteins (LDL) in a three-dimensional and permeable T junction. The Navier-Stokes equation, Darcy's Law, and the advective diffusion equations are the mathematical models used to simulate the flow and transport phenomena of the system. In the numeric model to implement the finite volume method, we used the computational fluid dynamics software Fluent 6.1. The simulation shows higher LDL concentration in the luminal surface at the junction under physiologic flow conditions. At 1 mm depth into the artery from the luminal surface, the LDL concentration is approximately 40% of the lumenal concentration, and at 2 mm depth, it reduces to 20%. Ultimately, the concentration drops further and reaches zero at the outer wall boundary.
Jee, Sang Eun; Sholl, David S
2009-06-10
The silica zeolite DDR is a strong candidate for separations of CO(2)/CH(4) because of the narrow windows that control molecular transport inside the material's pores. We have used molecular simulations to describe diffusion of CO(2) and CH(4) inside DDR pores. Our simulations introduce a new force-field for this system that for the first time gives results that are consistent with experimental measurements of single-component adsorption and diffusion. Diffusivities obtained from previous simulations greatly overestimated the transport rates of CH(4) and, to a lesser extent, CO(2). Because CH(4) diffuses extremely slowly in DDR, we applied a transition state theory-based kinetic Monte Carlo scheme to accurately describe this diffusion. The most important observation from our calculations is that the characteristics of CO(2)/CH(4) diffusion in DDR are very different from the usual situation in nanoporous materials, where the presence of a slowly diffusing species retards transport rates of a more rapidly diffusing species. In DDR, we show that CO(2) diffusion rates are only weakly affected by the presence of CH(4), despite the very slow diffusion of the latter molecules. The physical origins of this unusual behavior are explained by analyzing the adsorption sites and diffusion mechanism for each species. Our finding suggests DDR membranes are favorable for CO(2)/CH(4) separations and that similar properties may exist for other 8MR zeolites.
Directory of Open Access Journals (Sweden)
Ionut Minea
2012-03-01
Full Text Available ABSTRACT. – Patterns utilized in the simulation of underground water flow and the transportation of pollutants in the Bahlui drainage basin. In the actual context of accelerate economic development, the excessive exploatation of water resources from the underground and the contamination of these with different water pollutants has become a major problem which has enetered the attention of many researchers. For the evaluation of an underground water flow and pollutants transport sistem we have chosen the package of programs MODFLOW which includes a whole series of applications,such as MOC3D, MT3D, MT3DMS, PEST, UCODE, PMPATH, which allow simulations and multiple recalibrations of the capacity of recharging of the aquifers, the flowing of the water towards wells and drillings the transport of a pollutant agent in the underground or the evaluation of the exchange of water between the hidrographic network and aquifers. The sistem targets both the evaluation of the modelation of the underground flowing and the simulation of a punctual polluation of the canvas of groundwater scenery, in the meadow of the river Bahlui, west from Letcani village.
International Nuclear Information System (INIS)
Franke, B.C.; Kensek, R.P.; Prinja, A.K.
2013-01-01
Stochastic-media simulations require numerous boundary crossings. We consider two Monte Carlo electron transport approaches and evaluate accuracy with numerous material boundaries. In the condensed-history method, approximations are made based on infinite-medium solutions for multiple scattering over some track length. Typically, further approximations are employed for material-boundary crossings where infinite-medium solutions become invalid. We have previously explored an alternative 'condensed transport' formulation, a Generalized Boltzmann-Fokker-Planck (GBFP) method, which requires no special boundary treatment but instead uses approximations to the electron-scattering cross sections. Some limited capabilities for analog transport and a GBFP method have been implemented in the Integrated Tiger Series (ITS) codes. Improvements have been made to the condensed history algorithm. The performance of the ITS condensed-history and condensed-transport algorithms are assessed for material-boundary crossings. These assessments are made both by introducing artificial material boundaries and by comparison to analog Monte Carlo simulations. (authors)
Energy Technology Data Exchange (ETDEWEB)
Luanjing Guo; Chuan Lu; Hai Huang; Derek R. Gaston
2012-06-01
Systems of multicomponent reactive transport in porous media that are large, highly nonlinear, and tightly coupled due to complex nonlinear reactions and strong solution-media interactions are often described by a system of coupled nonlinear partial differential algebraic equations (PDAEs). A preconditioned Jacobian-Free Newton-Krylov (JFNK) solution approach is applied to solve the PDAEs in a fully coupled, fully implicit manner. The advantage of the JFNK method is that it avoids explicitly computing and storing the Jacobian matrix during Newton nonlinear iterations for computational efficiency considerations. This solution approach is also enhanced by physics-based blocking preconditioning and multigrid algorithm for efficient inversion of preconditioners. Based on the solution approach, we have developed a reactive transport simulator named RAT. Numerical results are presented to demonstrate the efficiency and massive scalability of the simulator for reactive transport problems involving strong solution-mineral interactions and fast kinetics. It has been applied to study the highly nonlinearly coupled reactive transport system of a promising in situ environmental remediation that involves urea hydrolysis and calcium carbonate precipitation.
Sun, Rui; Xiao, Heng; Sun, Honglei
2017-09-01
Development of algorithms and growth of computational resources in the past decades have enabled simulations of sediment transport processes with unprecedented fidelities. The Computational Fluid Dynamics-Discrete Element Method (CFD-DEM) is one of the high-fidelity approaches, where the motions of and collisions among the sediment grains as well as their interactions with surrounding fluids are resolved. In most DEM solvers the particles are modeled as soft spheres due to computational efficiency and implementation complexity considerations, although natural sediments are usually a mixture of non-spherical (e.g., disk-, blade-, and rod-shaped) particles. Previous attempts to extend sphere-based DEM to treat irregular particles neglected fluid-induced torques on particles, and the method lacked flexibility to handle sediments with an arbitrary mixture of particle shapes. In this contribution we proposed a simple, efficient approach to representing common sediment grain shapes with bonded spheres, where the fluid forces are computed and applied on each sphere. The proposed approach overcomes the aforementioned limitations of existing methods and has improved efficiency and flexibility over existing approaches. We use numerical simulations to demonstrate the merits and capability of the proposed method in predicting the falling characteristics, terminal velocity, threshold of incipient motion, and transport rate of natural sediments. The simulations show that the proposed method is a promising approach for faithful representation of natural sediment, which leads to accurate simulations of their transport dynamics. While this work focuses on non-cohesive sediments, the proposed method also opens the possibility for first-principle-based simulations of the flocculation and sedimentation dynamics of cohesive sediments. Elucidation of these physical mechanisms can provide much needed improvement on the prediction capability and physical understanding of muddy coast
Olowe, Kayode O; Kumarasamy, Muthukrishnavellaisamy
2017-10-01
Discharge of organic waste results in high nutrient pollution of the water bodies which is a major menace to the environment. A high quantity of nutrients such as ammonia causes a reduction in the dissolved oxygen level and induces algal growth in the water bodies. Water quality models have been the tools to evaluate the rate at which streams can disperse the pollutants they receive. Many water quality models are flawed either because of their inadequacy to completely simulate the advection component of the pollutant transport, or because of the limited application of the models, due to inaccurate estimation of model parameters. The hybrid cell in series (HCIS) developed by Ghosh et al. (2004) has been able to overcome such difficulties associated with the mixing cell-based models. Thus, the current study focuses on developing an analytical solution for the pollutant transport of the ammonia concentration through the plug flow, the first and second well-mixed cells of the HCIS model. The HCIS model coupled with the first order kinetic equation for ammonia nutrient was developed to simulate the ammonia pollutant concentration in the water column. The ammonia concentration at various points along the river system was assessed by considering the effects of the transformation of ammonia to nitrite, the uptake of ammonia by the algae, the respiration rate of the algae and the input of benthic source to the ammonia concentration in the water column. The proposed model was tested using synthetic data, and the HCIS-NH 3 model simulations for spatial and temporal variation of ammonia pollutant transport were analysed. The simulated results of the HCIS-NH 3 model agreed with the Fickian-based advection-dispersion equation (ADE) for simulating ammonia concentration solved using an explicit finite difference scheme. The HCIS-NH 3 model also showed a good agreement with the observed data from the Umgeni River, except during rainy periods.
Long-range transport of yellow sand to Taiwan in spring 2000: observed evidence and simulation
Energy Technology Data Exchange (ETDEWEB)
Ta-Hsiung Lin [Chinese Culture University, Taipei (China). Institute of Geography
2001-07-01
More than 10 Asian dust storms occurring in Spring 2000 were found to transport dust long distances, with some fallout reaching as far as Taiwan. An air quality data set from Taiwan clearly shows that long-range transport of yellow-sand results in air quality in Taiwan, which is categorized as 'Unhealthy' or 'Very Unhealthy'. Backward trajectory analysis indicates that, for air parcels that arrived over Taiwan on 28 April, two or three days are required for transport from source regions, such as Inner Mongolia, a territory that is becoming a desert as a result of over-use and destruction of vegetation cover by human occupants. Furthermore, a 3-D long-range transport model for yel