Science.gov

Sample records for reactivity transients simulation

  1. Regulatory Analysis of Reactivity Transients

    SciTech Connect

    Beyer, Carl E.; Clifford, Paul M.; Geelhood, Kenneth J.; Voglewede, John C.

    2009-08-01

    This paper will describe modifications made to the FRAPCON-3 and FRAPTRAN fuel performance codes and models that impact reactivity initiated accident (RIA) analyses. The modified models include an upper bound empirical and best estimate release models for fast transients, and a revised fuel failure model that accounts for ductile and brittle failure. Because experimental data exists for discrete test conditions, the codes and models are used to interpolate and to some extent, to extrapolate these test conditions. An upper bound empirical model for release is used to establish new recommended release fractions for long-lived and short lived (radioactive) isotopes for RIA events in Regulatory Guide 1.183. A best estimate release model is used in FRAPTRAN 1.4 based on grain boundary gas concentrations from FRAPCON-3.4 to predict release for RIA events. Code and model predictions will be compared to failure and release data from RIA tests to demonstrate accuracy.

  2. Reactivity Transients in Nuclear Research Reactors

    Energy Science and Technology Software Center (ESTSC)

    2015-01-01

    Version 01 AIREMOD-RR is a point kinetics code which can simulate fast transients in nuclear research reactor cores. It can also be used for theoretical reactor dynamics studies. It is used for research reactor kinetic analysis and provides a point neutron kinetic capability. The thermal hydraulic behavior is governed by a one-dimensional heat balance equation. The calculations are restricted to a single equivalent unit cell which consists of fuel, clad and coolant.

  3. Transient simulation of absorption machines

    NASA Astrophysics Data System (ADS)

    Anand, D. K.; Allen, R. W.; Kumar, B.

    A model for a water-cooled Lithium-Bromide/water absorption chiller is presented. Its transient response both during the start-up phase and during the shut-off period is predicted. The simulation model incorporates such influencing factors as the thermodynamic properties of the working fluid, the absorbent, the heat-transfer configuration of different components of the chiller and related physical data. The time constants of different components are controlled by a set of key parameters that have been identified. The results show a variable but at times significant amount of time delay before the chiller capacity gets close to its steady-state value. The model is intended to provide an insight into the mechanism of build-up to steady-state performance. By recognizing the significant factors contributing to transient degradation, steps can be taken to reduce such degradation.

  4. Transient simulation of absorption machines

    SciTech Connect

    Anand, D.K.; Allen, R.W.; Kumar, B.

    1982-08-01

    This paper presents a model for a water-cooled Lithium-Bromide/water absorption chiller and predicts its transient response both during the start-up phase and during the shutoff period. The simulation model incorporates such influencing factors as the thermodynamic properties of the working fluid, the absorbent, the heat-transfer configuration of different components of the chiller and related physical data. The time constants of different components are controlled by a set of key parameters that have been identified in this study. The results show a variable but at times significant amount of time delay before the chiller capacity gets close to its steadystate value. The model is intended to provide an insight into the mechanism of build-up to steady-state performance. By recognizing the significant factors contributing to transient degradation, steps can be taken to reduce such degradation. The evaluation of the residual capacity in the shut-off period will yield more realistic estimates of chiller COP for a chiller satisfying dynamic space cooling load.

  5. Transient simulation of absorption machines

    NASA Astrophysics Data System (ADS)

    Anand, D. K.; Allen, R. W.; Kumar, B.

    1982-08-01

    This paper presents a model for a water-cooled Lithium-Bromide/water absorption chiller and predicts its transient response both during the start-up phase and during the shutoff period. The simulation model incorporates such influencing factors as the thermodynamic properties of the working fluid, the absorbent, the heat-transfer configuration of different components of the chiller and related physical data. The time constants of different components are controlled by a set of key parameters that have been identified in this study. The results show a variable but at times significant amount of time delay before the chiller capacity gets close to its steady-state value. The model is intended to provide an insight into the mechanism of build-up to steady-state performance. By recognizing the significant factors contributing to transient degradation, steps can be taken to reduce such degradation. The evaluation of the residual capacity in the shut-off period will yield more realistic estimates of chiller COP for a chiller satisfying dynamic space cooling load.

  6. Interest of the non linear fitting method for reactivity assessment using flux transient experiments

    SciTech Connect

    Geslot, B.; Jammes, C.

    2006-07-01

    Flux transient measurements, meaning rod drop or source jerk experiments, are useful to estimate subcritical core reactivity or control rod worth. Among numerous analysis methods, the most widely used is the so called 'inverse kinetics' method (IK). Based on the inversion of the counting rates, this method gives very good results when counting rates are high. When assessing far subcritical levels with low counting rates, it appears that results are biased and very imprecise. In order to overcome those problems in the case of measurements performed in the framework of the first phase of the RACE-T program, we used a non linear fitting method (NF) to analyse transient experiments. In this paper, we present the NF method reactivity estimator and study its behaviour, in terms of bias and uncertainties, on simulated transients. Then, RACE-T results on experimental source jerk measurements, obtained using IK and NF, are compared and discussed. (authors)

  7. General Reactive Atomistic Simulation Program

    Energy Science and Technology Software Center (ESTSC)

    2004-09-22

    GRASP (General Reactive Atomistic Simulation Program) is primarily intended as a molecular dynamics package for complex force fields, The code is designed to provide good performance for large systems, either in parallel or serial execution mode, The primary purpose of the code is to realistically represent the structural and dynamic properties of large number of atoms on timescales ranging from picoseconds up to a microsecond. Typically the atoms form a representative sample of some material,more » such as an interface between polycrystalline silicon and amorphous silica. GRASP differs from other parallel molecular dynamics codes primarily due to it’s ability to handle relatively complicated interaction potentials and it’s ability to use more than one interaction potential in a single simulation. Most of the computational effort goes into the calculation of interatomic forces, which depend in a complicated way on the positions of all the atoms. The forces are used to integrate the equations of motion forward in time using the so-called velocity Verlet integration scheme. Alternatively, the forces can be used to find a minimum energy configuration, in which case a modified steepest descent algorithm is used.« less

  8. Transient simulation of ram accelerator flowfields

    NASA Astrophysics Data System (ADS)

    Drabczuk, Randall P.; Rolader, G.; Dash, S.; Sinha, N.; York, B.

    1993-01-01

    This paper describes the development of an advanced computational fluid dynamic (CFD) simulation capability in support of the USAF Armament Directorate ram accelerator research initiative. The state-of-the-art CRAFT computer code has been specialized for high fidelity, transient ram accelerator simulations via inclusion of generalized dynamic gridding, solution adaptive grid clustering, and high pressure thermo-chemistry. Selected ram accelerator simulations are presented that serve to exhibit the CRAFT code capabilities and identify some of the principle research/design Issues.

  9. Transient simulation of ram accelerator flowfields

    NASA Astrophysics Data System (ADS)

    Sinha, N.; York, B. J.; Dash, S. M.; Drabczuk, R.; Rolader, G. E.

    1992-10-01

    This paper describes the development of an advanced computational fluid dynamic (CFD) simulation capability in support of the U.S. Air Force Armament Directorate's ram accelerator research initiative. The state-of-the-art CRAFT computer code has been specialized for high fidelity, transient ram accelerator simulations via inclusion of generalized dynamic gridding, solution adaptive grid clustering, high pressure thermochemistry, etc. Selected ram accelerator simulations are presented which serve to exhibit the CRAFT code's capabilities and identify some of the principal research/design issues.

  10. Transient simulation of molten salt central receiver

    NASA Astrophysics Data System (ADS)

    Doupis, Dimitri; Wang, Chuan; Carcorze-Soto, Jorge; Chen, Yen-Ming; Maggi, Andrea; Losito, Matteo; Clark, Michael

    2016-05-01

    Alstom is developing concentrated solar power (CSP) utilizing 60/40wt% NaNO3-KNO3 molten salt as the working fluid in a tower receiver for the global renewable energy market. In the CSP power generation cycle, receivers undergo a daily cyclic operation due to the transient nature of solar energy. Development of robust and efficient start-up and shut-down procedures is critical to avoiding component failures due to mechanical fatigue resulting from thermal transients, thus maintaining the performance and availability of the CSP plant. The Molten Salt Central Receiver (MSCR) is subject to thermal transients during normal daily operation, a cycle that includes warmup, filling, operation, draining, and shutdown. This paper describes a study to leverage dynamic simulation and finite element analysis (FEA) in development of start-up, shutdown, and transient operation concepts for the MSCR. The results of the FEA also verify the robustness of the MSCR design to the thermal transients anticipated during the operation of the plant.

  11. Reactive Simulations for Biochemical Processes

    NASA Astrophysics Data System (ADS)

    Boero, M.

    After a brief review of the hybrid QM/MM molecular dynamics scheme and its coupling to the metadynamics method, I will show how such a combination of computational tools can be used to study chemical reactions of general biological interest. Specifically, by using such a reactive hybrid paradigm, where the QM driver is a Car-Parrinello Lagrangian dynamics, we have inspected the ATP hydrolysis reaction in the anti-freezing protein known as heat shock cognate protein (Hsc70) and the unconventional propagation of protons across peptide groups in the H-path of the bovine cytochrome c oxidase. While the former represents a fundamental reaction operated by all living beings in a wealth of processes and functions, the second one is involved in cell respiration. For both systems accurate X-ray data are available, yet the actual reaction mechanism escapes experimental probes. The simulations presented here provide the complementary information missing in experiments, offer a direct insight into the reaction mechanisms at a molecular level, and allow to understand which pathways nature can follow to realize these processes fundamental to living organisms.

  12. COYOTE: A computer program for 2-D reactive flow simulations

    SciTech Connect

    Cloutman, L.D.

    1990-04-01

    We describe the numerical algorithm used in the COYOTE two- dimensional, transient, Eulerian hydrodynamics program for reactive flows. The program has a variety of options that provide capabilities for a wide range of applications, and it is designed to be robust and relatively easy to use while maintaining adequate accuracy and efficiency to solve realistic problems. It is based on the ICE method, and it includes a general species and chemical reaction network for simulating reactive flows. It also includes swirl, turbulence transport models, and a nonuniform mesh capability. We describe several applications of the program. 33 refs., 4 figs.

  13. Transient aero-thermal simulations for TMT

    NASA Astrophysics Data System (ADS)

    Vogiatzis, Konstantinos

    2014-08-01

    Aero-thermal simulations are an integral part of the design process for the Thirty Meter Telescope (TMT). These simulations utilize Computational Solid-Fluid Dynamics (CSFD) to estimate wind jitter and blur, dome and mirror seeing, telescope pointing error due to thermal drift, and to predict thermal effects on performance of components such as the primary mirror segments. Design guidance obtained from these simulations is provided to the Telescope, Enclosure, Facilities and Adaptive Optics groups. Computational advances allow for model enhancements and inclusion of phenomena not previously resolved, such as transient effects on wind loading and thermal seeing due to vent operation while observing or long exposure effects, with potentially different flow patterns corresponding to the beginning and end of observation. Accurate knowledge of the Observatory aero-thermal environment will result in developing reliable look-up tables for effective open loop correction of key active optics system elements, and cost efficient operation of the Observatory.

  14. Sensitivity analysis of conservative and reactive stream transient storage models applied to field data from multiple-reach experiments

    USGS Publications Warehouse

    Gooseff, M.N.; Bencala, K.E.; Scott, D.T.; Runkel, R.L.; McKnight, Diane M.

    2005-01-01

    The transient storage model (TSM) has been widely used in studies of stream solute transport and fate, with an increasing emphasis on reactive solute transport. In this study we perform sensitivity analyses of a conservative TSM and two different reactive solute transport models (RSTM), one that includes first-order decay in the stream and the storage zone, and a second that considers sorption of a reactive solute on streambed sediments. Two previously analyzed data sets are examined with a focus on the reliability of these RSTMs in characterizing stream and storage zone solute reactions. Sensitivities of simulations to parameters within and among reaches, parameter coefficients of variation, and correlation coefficients are computed and analyzed. Our results indicate that (1) simulated values have the greatest sensitivity to parameters within the same reach, (2) simulated values are also sensitive to parameters in reaches immediately upstream and downstream (inter-reach sensitivity), (3) simulated values have decreasing sensitivity to parameters in reaches farther downstream, and (4) in-stream reactive solute data provide adequate data to resolve effective storage zone reaction parameters, given the model formulations. Simulations of reactive solutes are shown to be equally sensitive to transport parameters and effective reaction parameters of the model, evidence of the control of physical transport on reactive solute dynamics. Similar to conservative transport analysis, reactive solute simulations appear to be most sensitive to data collected during the rising and falling limb of the concentration breakthrough curve. ?? 2005 Elsevier Ltd. All rights reserved.

  15. Reactive multiphase flow simulation workshop summary

    SciTech Connect

    VanderHeyden, W.B.

    1995-09-01

    A workshop on computer simulation of reactive multiphase flow was held on May 18 and 19, 1995 in the Computational Testbed for Industry at Los Alamos National Laboratory (LANL), Los Alamos, New Mexico. Approximately 35 to 40 people attended the workshop. This included 21 participants from 12 companies representing the petroleum, chemical, environmental and consumer products industries, two representatives from the DOE Office of Industrial Technologies and several from Los Alamos. The dialog at the meeting suggested that reactive multiphase flow simulation represents an excellent candidate for government/industry/academia collaborative research. A white paper on a potential consortium for reactive multiphase flow with input from workshop participants will be issued separately.

  16. Simulation of SBWR startup transient and stability

    SciTech Connect

    Cheng, H.S.; Khan, H.J.; Rohatgi, U.S.

    1998-06-01

    The Simplified Boiling Water Reactor (SBWR) designed by General Electric is a natural circulation reactor with enhanced safety features for potential accidents. It has a strong coupling between power and flow in the reactor core, hence the neutronic coupling with thermal-hydraulics is specially important. The potential geysering instability during the early part of a SBWR startup at low flow, low power and low pressure is of particular concern. The RAMONA-4B computer code developed at Brookhaven National Laboratory (BNL) for the SBWR has been used to simulate a SBWR startup transient and evaluate its stability, using a simplified four-channel representation of the reactor core for the thermal-hydraulics. This transient was run for 20,000 sec (5.56 hrs) in order to cover the essential aspect of the SBWR startup. The simulation showed that the SBWR startup was a very challenging event to analyze as it required accurate modeling of the thermal-hydraulics at low pressures. This analysis did not show any geysering instability during the startup, following the startup procedure as proposed by GE.

  17. Direct Numerical Simulations of Transient Dispersion

    NASA Astrophysics Data System (ADS)

    Porter, M.; Valdes-Parada, F.; Wood, B.

    2008-12-01

    Transient dispersion is important in many engineering applications, including transport in porous media. A common theoretical approach involves upscaling the micro-scale mass balance equations for convection- diffusion to macro-scale equations that contain effective medium quantities. However, there are a number of assumptions implicit in the various upscaling methods. For example, results obtained from volume averaging are often dependent on a given set of length and time scale constraints. Additionally, a number of the classical models for dispersion do not fully capture the early-time dispersive behavior of the solute for a general set of initial conditions. In this work, we present direct numerical simulations of micro-scale transient mass balance equations for convection-diffusion in both capillary tubes and porous media. Special attention is paid to analysis of the influence of a new time- decaying coefficient that filters the effects of the initial conditions. The direct numerical simulations were compared to results obtained from solving the closure problem associated with volume averaging. These comparisons provide a quantitative measure of the significance of (1) the assumptions implicit in the volume averaging method and (2) the importance of the early-time dispersive behavior of the solute due to various initial conditions.

  18. Buckybomb: Reactive Molecular Dynamics Simulation.

    PubMed

    Chaban, Vitaly V; Fileti, Eudes Eterno; Prezhdo, Oleg V

    2015-03-01

    Energetic materials, such as explosives, propellants, and pyrotechnics, are widely used in civilian and military applications. Nanoscale explosives represent a special group because of the high density of energetic covalent bonds. The reactive molecular dynamics (ReaxFF) study of nitrofullerene decomposition reported here provides a detailed chemical mechanism of explosion of a nanoscale carbon material. Upon initial heating, C60(NO2)12 disintegrates, increasing temperature and pressure by thousands of Kelvins and bars within tens of picoseconds. The explosion starts with NO2 group isomerization into C-O-N-O, followed by emission of NO molecules and formation of CO groups on the buckyball surface. NO oxidizes into NO2, and C60 falls apart, liberating CO2. At the highest temperatures, CO2 gives rise to diatomic carbon. The study shows that the initiation temperature and released energy depend strongly on the chemical composition and density of the material. PMID:26262672

  19. Simulation of centrifugal compressor transient performance for process plant applications

    SciTech Connect

    MacDougal, I.; Elder, R.L.

    1983-01-01

    The development of a theoretical model capable of simulating centrifugal compressor transient performance (including compressor surge) is detailed. Simulation results from a Fortran computer program are compared with measured compressor transient data. Good simulation of compressor transients between stable operating points, and compressor presurge flow oscillations has been obtained. General application criteria are presented for the geometric distribution of model elements within a compressor system. Model applications and future work are outlined.

  20. Simulation Prediction of Transient Dropwise Condensation

    NASA Astrophysics Data System (ADS)

    Macner, Ashley; Daniel, Susan; Steen, Paul

    2014-11-01

    In order to design effective surfaces for large-scale dropwise condensation, an understanding of how surface functionalization affects drop growth and coalescence is needed. The long term technological goal is a set of design conditions to help NASA achieve maximum heat transfer rates of waste heat generated from electronics and habitable environments under microgravity conditions. Prediction of condenser surface heat transfer performance requires accurate simulation and modeling of the evolution of populations of drops in time. At shorter times, drops are primarily isolated and grow mainly by condensation onto the liquid-gas interface. At longer times, drops grow mainly by coalescence with neighbors. Simulation of dropwise condensation on a neutrally wetting surface and comparison with our previous experimental results is reported. A steady-state single drop conduction model is empirically fitted to determine a temperature profile that captures the drop size evolution. The simulation accurately predicts the continuous time evolution of number-density of drops, drop-size distributions, total condensate volume, fractional coverage, and median drop-size for both transient and steady states, all with no free parameters. This work was supported by a NASA Office of the Chief Technologist's Space Technology Research Fellowship.

  1. Assessment of reactivity transient experiments with high burnup fuel

    SciTech Connect

    Ozer, O.; Yang, R.L.; Rashid, Y.R.; Montgomery, R.O.

    1996-03-01

    A few recent experiments aimed at determining the response of high-burnup LWR fuel during a reactivity initiated accident (RIA) have raised concerns that existing failure criteria may be inappropriate for such fuel. In particular, three experiments (SPERT CDC-859, NSRR HBO-1 and CABRI REP Na-1) appear to have resulted in fuel failures at only a fraction of the anticipated enthalpy levels. In evaluating the results of such RIA simulation experiments, however, it is necessary that the following two key considerations be taken into account: (1) Are the experiments representative of conditions that LWR fuel would experience during an in-reactor RIA event? (2) Is the fuel that is being utilized in the tests representative of the present (or anticipated) population of LWR fuel? Conducting experiments under conditions that can not occur in-reactor can trigger response modes that could not take place during in-reactor operation. Similarly, using unrepresentative fuel samples for the tests will produce failure information that is of limited relevance to commercial LWR fuel. This is particularly important for high-burnup fuel since the manner under which the test samples are base-irradiated prior to the test will impact the mechanical properties of the cladding and will therefore affect the RIA response. A good example of this effect can be seen in the results of the SPERT CDC-859 test and in the NSRR JM-4 and JM-5 tests. The conditions under which the fuel used for these tests was fabricated and/or base-irradiated prior to the RIA pulse resulted in the formation of multiple cladding defects in the form of hydride blisters. When this fuel was subjected to the RIA power pulse, it failed by developing multiple cracks that were closely correlated with the locations of the pre-existing hydride blisters. In the case of the JM tests, many of the cracks formed within the blisters themselves and did not propagate beyond the heavily hydrided regions.

  2. Interpretation of TRIGA reactivity transients with RELAP5/PARCS coupled-code

    SciTech Connect

    Bandini, G.; Meloni, P.; Polidori, M.

    2006-07-01

    In the frame of future experiments to carried out upon TRIGA reactors, which aim to verify the real feasibility of the ADS (Accelerator Driven System) concept, it is essential to build a numerical tool able to simulate the dynamic behaviour of the reactor in subcritical configuration. This model developed to support the design of subcritical experiments and the safety analysis of the reactor, as a first step has to be assessed against the experimental data available for the critical reactor. To this purpose the thermal-hydraulic/ neutronic numerical model based on the RELAP5/PARCS coupled-code is been tested against the experimental reactivity transients conducted on the RC1-TRIGA reactor at the ENEA Casaccia Research Center in forecast of the TRADE (TRIGA Accelerator Driven Experiment) subcritical experience. The results of the calculations already performed show a qualitative good agreement with the experimental data and allow to address the future developments and improvements of the numerical model. (authors)

  3. Automated Fluid Feature Extraction from Transient Simulations

    NASA Technical Reports Server (NTRS)

    Haimes, Robert; Lovely, David

    1999-01-01

    In the past, feature extraction and identification were interesting concepts, but not required to understand the underlying physics of a steady flow field. This is because the results of the more traditional tools like iso-surfaces, cuts and streamlines were more interactive and easily abstracted so they could be represented to the investigator. These tools worked and properly conveyed the collected information at the expense of much interaction. For unsteady flow-fields, the investigator does not have the luxury of spending time scanning only one "snap-shot" of the simulation. Automated assistance is required in pointing out areas of potential interest contained within the flow. This must not require a heavy compute burden (the visualization should not significantly slow down the solution procedure for co-processing environments like pV3). And methods must be developed to abstract the feature and display it in a manner that physically makes sense. The following is a list of the important physical phenomena found in transient (and steady-state) fluid flow: (1) Shocks, (2) Vortex cores, (3) Regions of recirculation, (4) Boundary layers, (5) Wakes. Three papers and an initial specification for the (The Fluid eXtraction tool kit) FX Programmer's guide were included. The papers, submitted to the AIAA Computational Fluid Dynamics Conference, are entitled : (1) Using Residence Time for the Extraction of Recirculation Regions, (2) Shock Detection from Computational Fluid Dynamics results and (3) On the Velocity Gradient Tensor and Fluid Feature Extraction.

  4. Automated Fluid Feature Extraction from Transient Simulations

    NASA Technical Reports Server (NTRS)

    Haimes, Robert

    1998-01-01

    In the past, feature extraction and identification were interesting concepts, but not required to understand the underlying physics of a steady flow field. This is because the results of the more traditional tools like iso-surfaces, cuts and streamlines were more interactive and easily abstracted so they could be represented to the investigator. These tools worked and properly conveyed the collected information at the expense of much interaction. For unsteady flow-fields, the investigator does not have the luxury of spending time scanning only one 'snap-shot' of the simulation. Automated assistance is required in pointing out areas of potential interest contained within the flow. This must not require a heavy compute burden (the visualization should not significantly slow down the solution procedure for co-processing environments like pV3). And methods must be developed to abstract the feature and display it in a manner that physically makes sense. The following is a list of the important physical phenomena found in transient (and steady-state) fluid flow: Shocks; Vortex ores; Regions of Recirculation; Boundary Layers; Wakes.

  5. Exploring the transient sky: from surveys to simulations

    NASA Astrophysics Data System (ADS)

    Carbone, Dario

    2016-01-01

    The transient sky is very important to study the dynamics of the Universe on human timescales. Transient sources are seen in every band of the electromagnetic spectrum, from low radio frequencies to gamma-ray energies, and produced by nearby flare stars to cosmological gamma-ray bursts.We have performed a transient survey of four different fields with the LOw Frequency Array (LOFAR) at 150 MHz. LOFAR is a new generation radio interferometer which is observing at very low radio frequencies, a so far relatively unexplored frequency domain for transient searches. No credible transients were detected in our survey, but we were able to set stringent upper limits on the transient surface density using three new statistical methods. We also calculated the transient surface density as a function of the timescale of the transients, and established that the upper limits we can set vary up to two orders of magnitude for different timescales.We have explored the complex relation between flux density, timescale and transient surface density, and developed a simulation method to calculate the transient rate as a function of both the flux and the duration of transients for different shapes of their lightcurves and for a given observing strategy. This method is independent of the nature of transient sources, and the instrument or the frequency of the observations. Therefore, this provides a tool for transient surveys carried out by current and future observatories across the electromagnetic spectrum.

  6. Reactive programming of simulations in physics

    NASA Astrophysics Data System (ADS)

    Boussinot, Frédéric; Monasse, Bernard; Susini, Jean-Ferdy

    2015-04-01

    We consider the Reactive Programming (RP) approach to simulate physical systems. The choice of RP is motivated by the fact that RP genuinely offers logical parallelism, instantaneously broadcast events, and dynamic creation/destruction of parallel components and events. To illustrate our approach, we consider the implementation of a system of Molecular Dynamics, in the context of Java with the Java3D library for 3D visualization.

  7. Numerical simulations of reactive flows in ram accelerators

    NASA Astrophysics Data System (ADS)

    Li, C.; Landsberg, A. M.; Kailasanath, K.; Oran, E. S.; Boris, J. P.

    1992-10-01

    Reactive flows around accelerating projectiles in ram accelerators are numerically simulated using a newly developed code for time-dependent flows in noninertial frames. Two different modes of operations, the thermally choked mode and the superdetonative mode have been investigated. The simulations show that, in both modes, a significant acceleration (up to 10(exp 5) g) can be achieved with projectiles of different shapes in various hydrogen-oxygen-nitrogen mixtures. However, the flow field is highly transient and the thrust on the projectile is unsteady. In the thermally choked mode, the unsteadiness is caused by the rapid acceleration of the projectile and large-scale, vortical flow structures generated in or near the recirculation region behind the projectile. In the superdetonative mode, the unsteadiness is mainly caused by the accelerating projectile.

  8. Code System For Calculating Reactivity Transients In a LWR.

    Energy Science and Technology Software Center (ESTSC)

    1999-03-16

    Version 00 RETRANS is appropriate to calculate power excursions in light water reactors initiated by reactivity insertions due to withdrawal of control elements. The neutron physical model is based on the time-dependent two-group neutron diffusion equations. The equation of state of the coolant is approximated by a table built into the code. RETRANS solves the heat conduction equation and calculates the heat transfer coefficient for representative fuel rods at each time-step.

  9. A Monolithic Multi-Time-Step Computational Framework for Transient Advective-Diffusive-Reactive Systems

    NASA Astrophysics Data System (ADS)

    Karimi, S.; Nakshatrala, K. B.

    2014-12-01

    Advection-Diffusion-Reaction (ADR) equations play a crucial role in simulating numerous geo- physical phenomena. It is well-known that the solution to these equations exhibit disparate spatial and temporal scales. These mathematical scales occur due to relative dominance of either advec- tion, diffusion, or reaction processes. Hence, in a careful simulation, one has to choose appropriate time-integrators, time-steps, and numerical formulations for spatial discretization. Multi-time-step coupling methods allow specific choice of integration methods (either temporal or spatial) in dif- ferent regions of the spatial domain. In recent years, most of the attempts to design monolithic multi-time-step frameworks favored second-order transient systems in structural dynamics. In this presentation, we will introduce monolithic multi-time-step computational frameworks for ADR equations. These methods are based on the theory of differential/algebraic equations. We shall also provide an overview of results from stability analysis, study of drift from compatibility con- straints, and analysis of influence of perturbations. Several benchmark problems will be utilized to demonstrate the theoretical findings and features of the proposed frameworks. Finally, application of the proposed methods to fast bimolecular reactive systems will be shown.

  10. Large liquid rocket engine transient performance simulation system

    NASA Technical Reports Server (NTRS)

    Mason, J. R.; Southwick, R. D.

    1991-01-01

    A simulation system, ROCETS, was designed and developed to allow cost-effective computer predictions of liquid rocket engine transient performance. The system allows a user to generate a simulation of any rocket engine configuration using component modules stored in a library through high-level input commands. The system library currently contains 24 component modules, 57 sub-modules and maps, and 33 system routines and utilities. FORTRAN models from other sources can be operated in the system upon inclusion of interface information on comment cards. Operation of the simulation is simplified for the user by run, execution, and output processors. The simulation system makes available steady-state trim balance, transient operation, and linear partial generation. The system utilizes a modern equation solver for efficient operation of the simulations. Transient integration methods include integral and differential forms for the trapezoidal, first order Gear, and second order Gear corrector equations. A detailed technology test bed engine (TTBE) model was generated to be used as the acceptance test of the simulation system. The general level of model detail was that reflected in the Space Shuttle Main Engine DTM. The model successfully obtained steady-state balance in main stage operation and simulated throttle transients, including engine starts and shutdown. A NASA FORTRAN control model was obtained, ROCETS interface installed in comment cards, and operated with the TTBE model in closed-loop transient mode.

  11. Advanced simulation study on bunch gap transient effect

    NASA Astrophysics Data System (ADS)

    Kobayashi, Tetsuya; Akai, Kazunori

    2016-06-01

    Bunch phase shift along the train due to a bunch gap transient is a concern in high-current colliders. In KEKB operation, the measured phase shift along the train agreed well with a simulation and a simple analytical form in most part of the train. However, a rapid phase change was observed at the leading part of the train, which was not predicted by the simulation or by the analytical form. In order to understand the cause of this observation, we have developed an advanced simulation, which treats the transient loading in each of the cavities of the three-cavity system of the accelerator resonantly coupled with energy storage (ARES) instead of the equivalent single cavities used in the previous simulation, operating in the accelerating mode. In this paper, we show that the new simulation reproduces the observation, and clarify that the rapid phase change at the leading part of the train is caused by a transient loading in the three-cavity system of ARES. KEKB is being upgraded to SuperKEKB, which is aiming at 40 times higher luminosity than KEKB. The gap transient in SuperKEKB is investigated using the new simulation, and the result shows that the rapid phase change at the leading part of the train is much larger due to higher beam currents. We will also present measures to mitigate possible luminosity reduction or beam performance deterioration due to the rapid phase change caused by the gap transient.

  12. Reactive transport benchmarks for subsurface environmental simulation

    SciTech Connect

    Steefel, Carl I.; Yabusaki, Steven B.; Mayer, K. U.

    2015-06-01

    Over the last 20 years, we have seen firsthand the evolution of multicomponent reactive transport modeling and the expanding range and increasing complexity of subsurface applications it is being used to address. There is a growing reliance on reactive transport modeling (RTM) to address some of the most compelling issues facing our planet: climate change, nuclear waste management, contaminant remediation, and pollution prevention. While these issues are motivating the development of new and improved capabilities for subsurface environmental modeling using RTM (e.g., biogeochemistry from cell-scale physiology to continental-scale terrestrial ecosystems, nonisothermal multiphase conditions, coupled geomechanics), there remain longstanding challenges in characterizing the natural variability of hydrological, biological, and geochemical properties in subsurface environments and limited success in transferring models between sites and across scales. An equally important trend over the last 20 years is the evolution of modeling from a service sought out after data has been collected to a multifaceted research approach that provides (1) an organizing principle for characterization and monitoring activities; (2) a systematic framework for identifying knowledge gaps, developing and integrating new knowledge; and (3) a mechanistic understanding that represents the collective wisdom of the participating scientists and engineers. There are now large multidisciplinary projects where the research approach is model-driven, and the principal product is a holistic predictive simulation capability that can be used as a test bed for alternative conceptualizations of processes, properties, and conditions. Much of the future growth and expanded role for RTM will depend on its continued ability to exploit technological advancements in the earth and environmental sciences. Advances in measurement technology, particularly in molecular biology (genomics), isotope fractionation, and high

  13. Transient analysis and startup simulation of a thermionic space nuclear reactor system

    SciTech Connect

    El-Genk, M.S.; Xue, Huimin; Paramonov, D. . Dept. of Chemical and Nuclear Engineering)

    1994-01-01

    The thermionic transient analysis model is used to simulate the startup of the TOPAZ-2 space nuclear power system in orbit. The simulated startup procedures are assumed for the purpose of demonstrating the capabilities of the model and may not represent an accurate account of the actual startup procedures of the TOPAZ-2 system. The temperature reactivity feedback effects of the moderator, UO[sub 2] fuel, electrodes, coolant, and other components in the core are calculated, and their effects on the thermal and criticality conditions of the reactor are investigated. Also, estimates of the time constants of the temperature reactivity feedback for the UO[sub 2] fuel and the ZrH moderator during startup, as well as of the total temperature reactivity feedback as a function of the reactor steady-state thermal power, are obtained.

  14. An example of neutronic penalizations in reactivity transient analysis using 3D coupled chain HEMERA

    SciTech Connect

    Dubois, F.; Normand, B.; Sargeni, A.

    2012-07-01

    HEMERA (Highly Evolutionary Methods for Extensive Reactor Analyses), is a fully coupled 3D computational chain developed jointly by IRSN and CEA. It is composed of CRONOS2 (core neutronics, cross sections library from APOLLO2), FLICA4 (core thermal-hydraulics) and the system code CATHARE. Multi-level and multi-dimensional models are developed to account for neutronics, core thermal-hydraulics, fuel thermal analysis and system thermal-hydraulics, dedicated to best-estimate, conservative simulations and sensitivity analysis. In IRSN, the HEMERA chain is widely used to study several types of reactivity accidents and for sensitivity studies. Just as an example of the HEMERA possibilities, we present here two types of neutronic penalizations and their impact on a power transient due to a REA (Rod Ejection Accident): in the first one, we studied a bum-up distribution modification and in the second one, a delayed-neutron fraction modification. Both modifications are applied to the whole core or localized in a few assemblies. Results show that it is possible to use global or local changes but 1) in case of bum-up modification, the total core power can increase when assembly peak power decrease so, care has to be taken if the goal is to maximize a local power peak and 2) for delayed-neutron fraction, a local modification can have the same effect as the one on the whole core, provided that it is large enough. (authors)

  15. Simulation of SEU transients in CMOS ICs

    SciTech Connect

    Kaul, N.; Bhuva, B.L.; Kerns, S.E. )

    1991-12-01

    This paper reports that available analytical models of the number of single-event-induced errors (SEU) in combinational logic systems are not easily applicable to real integrated circuits (ICs). An efficient computer simulation algorithm set, SITA, predicts the vulnerability of data stored in and processed by complex combinational logic circuits to SEU. SITA is described in detail to allow researchers to incorporate it into their error analysis packages. Required simulation algorithms are based on approximate closed-form equations modeling individual device behavior in CMOS logic units. Device-level simulation is used to estimate the probability that ion-device interactions produce erroneous signals capable of propagating to a latch (or n output node), and logic-level simulation to predict the spread of such erroneous, latched information through the IC. Simulation results are compared to those from SPICE for several circuit and logic configurations. SITA results are comparable to this established circuit-level code, and SITA can analyze circuits with state-of-the-art device densities (which SPICE cannot). At all IC complexity levels, SITAS offers several factors of 10 savings in simulation time over SPICE.

  16. Automated Fluid Feature Extraction from Transient Simulations

    NASA Technical Reports Server (NTRS)

    Haimes, Robert

    2000-01-01

    In the past, feature extraction and identification were interesting concepts, but not required in understanding the physics of a steady flow field. This is because the results of the more traditional tools like iso-surfaces, cuts and streamlines, were more interactive and easily abstracted so they could be represented to the investigator. These tools worked and properly conveyed the collected information at the expense of a great deal of interaction. For unsteady flow-fields, the investigator does not have the luxury of spending time scanning only one 'snap-shot' of the simulation. Automated assistance is required in pointing out areas of potential interest contained within the flow. This must not require a heavy compute burden (the visualization should not significantly slow down the solution procedure for co-processing environments like pV3). And methods must be developed to abstract the feature and display it in a manner that physically makes sense.

  17. Expression of neuron specific phosphatase, striatal enriched phosphatase (STEP) in reactive astrocytes after transient forebrain ischemia.

    PubMed

    Hasegawa, S; Morioka, M; Goto, S; Korematsu, K; Okamura, A; Yano, S; Kai, Y; Hamada, J I; Ushio, Y

    2000-02-15

    We studied the distribution and change of striatal enriched phosphatase (STEP) in the gerbil hippocampus after transient forebrain ischemia. STEP was expressed in the perikarya and in neuronal processes; it was not detected in non-neuronal cells of control animals. After 5-min forebrain ischemia, STEP immunoreactivity (STEP-IR) was preserved for 2 days; it disappeared 4 and more days after ischemia with completion of delayed neuronal death (DND) in the CA1 subfield. Furthermore, only in the CA1 after ischemia, STEP was expressed in reactive astrocytes for 4 to 28 days, showing different patterns of glial fibrillary acidic protein (GFAP)-positive reactive astrocytes. After non-or less-than lethal ischemia, STEP expression in reactive astrocytes corresponded with the degree of neuronal degeneration. Immunoblot analysis of the CA1 subfield revealed the expression of three isoforms, STEP45, -56 and -61; their expression patterns changed with time after ischemia. These data suggest that neuronal STEP is preserved until cell degeneration after ischemia and that STEP is expressed in reactive astrocytes only after lethal ischemia, with different expression patterns for its isoforms. Of STEP45, -56 and -61, STEP61 was the most strongly expressed in the reactive astrocytes; both STEP45 and -61 were expressed in neurons and the expression of STEP56 was weak. STEP may play an important role not only in neurons but also in reactive astrocytes after ischemia, depending on neuronal degeneration. PMID:10652442

  18. Experimental Validation of a Closed Brayton Cycle System Transient Simulation

    NASA Technical Reports Server (NTRS)

    Johnson, Paul K.; Hervol, David S.

    2006-01-01

    The Brayton Power Conversion Unit (BPCU) located at NASA Glenn Research Center (GRC) in Cleveland, Ohio was used to validate the results of a computational code known as Closed Cycle System Simulation (CCSS). Conversion system thermal transient behavior was the focus of this validation. The BPCU was operated at various steady state points and then subjected to transient changes involving shaft rotational speed and thermal energy input. These conditions were then duplicated in CCSS. Validation of the CCSS BPCU model provides confidence in developing future Brayton power system performance predictions, and helps to guide high power Brayton technology development.

  19. Experimental Validation of a Closed Brayton Cycle System Transient Simulation

    NASA Astrophysics Data System (ADS)

    Johnson, Paul K.; Hervol, David S.

    2006-01-01

    The Brayton Power Conversion Unit (BPCU) located at NASA Glenn Research Center (GRC) in Cleveland, OH was used to validate the results of a computational code known as Closed Cycle System Simulation (CCSS). Conversion system thermal transient behavior was the focus of this validation. The BPCU was operated at various steady state points and then subjected to transient changes involving shaft rotational speed and thermal energy input. These conditions were then duplicated in CCSS. Validation of the CCSS BPCU model provides confidence in developing future Brayton power system performance predictions, and helps to guide high power Brayton technology development.

  20. Accelerating transient simulation of linear reduced order models.

    SciTech Connect

    Thornquist, Heidi K.; Mei, Ting; Keiter, Eric Richard; Bond, Brad

    2011-10-01

    Model order reduction (MOR) techniques have been used to facilitate the analysis of dynamical systems for many years. Although existing model reduction techniques are capable of providing huge speedups in the frequency domain analysis (i.e. AC response) of linear systems, such speedups are often not obtained when performing transient analysis on the systems, particularly when coupled with other circuit components. Reduced system size, which is the ostensible goal of MOR methods, is often insufficient to improve transient simulation speed on realistic circuit problems. It can be shown that making the correct reduced order model (ROM) implementation choices is crucial to the practical application of MOR methods. In this report we investigate methods for accelerating the simulation of circuits containing ROM blocks using the circuit simulator Xyce.

  1. Advanced simulation of hydroelectric transient process with Comsol/Simulink

    NASA Astrophysics Data System (ADS)

    Li, L.; Yang, J. D.

    2010-08-01

    In the study of hydroelectric system, the research of its transient process and the improvement of its simulation accuracy are restricted mainly by the precision mismatch among the hydraulic and power system models. Simulink provides a very rich control and automation model library system, thus electrical and mechanical conditioning control systems can be accurately simulated. However, it can only solve time but spatial integral problem. Due to that cause, the hydraulic system model often needs to be simplified in course of the simulation of hydroelectric transient process. Comsol, a partial differential equation (PDEs)-based multi-physics finite element analysis software, can precisely simulate the hydraulic system model. Being developed in the Matlab environment, it also can seamlessly integrate with Simulink. In this paper, based on the individual component model, an integral hydraulic-mechanical-electric system model is established by implementing Comsol code into the Simulink S-Function. This model helps to study the interaction between the hydraulic system and the electric system, and analyze the transients of a hydro plant. Meanwhile the calculation results are compared and analyzed with the general simulation system only by using Simulink.

  2. Testing of an Integrated Reactor Core Simulator and Power Conversion System with Simulated Reactivity Feedback

    NASA Technical Reports Server (NTRS)

    Bragg-Sitton, Shannon M.; Hervol, David S.; Godfroy, Thomas J.

    2010-01-01

    A Direct Drive Gas-Cooled (DDG) reactor core simulator has been coupled to a Brayton Power Conversion Unit (BPCU) for integrated system testing at NASA Glenn Research Center (GRC) in Cleveland, Ohio. This is a closed-cycle system that incorporates an electrically heated reactor core module, turboalternator, recuperator, and gas cooler. Nuclear fuel elements in the gas-cooled reactor design are replaced with electric resistance heaters to simulate the heat from nuclear fuel in the corresponding fast spectrum nuclear reactor. The thermodynamic transient behavior of the integrated system was the focus of this test series. In order to better mimic the integrated response of the nuclear-fueled system, a simulated reactivity feedback control loop was implemented. Core power was controlled by a point kinetics model in which the reactivity feedback was based on core temperature measurements; the neutron generation time and the temperature feedback coefficient are provided as model inputs. These dynamic system response tests demonstrate the overall capability of a non-nuclear test facility in assessing system integration issues and characterizing integrated system response times and response characteristics.

  3. Testing of an Integrated Reactor Core Simulator and Power Conversion System with Simulated Reactivity Feedback

    NASA Technical Reports Server (NTRS)

    Bragg-Sitton, Shannon M.; Hervol, David S.; Godfroy, Thomas J.

    2009-01-01

    A Direct Drive Gas-Cooled (DDG) reactor core simulator has been coupled to a Brayton Power Conversion Unit (BPCU) for integrated system testing at NASA Glenn Research Center (GRC) in Cleveland, OH. This is a closed-cycle system that incorporates an electrically heated reactor core module, turbo alternator, recuperator, and gas cooler. Nuclear fuel elements in the gas-cooled reactor design are replaced with electric resistance heaters to simulate the heat from nuclear fuel in the corresponding fast spectrum nuclear reactor. The thermodynamic transient behavior of the integrated system was the focus of this test series. In order to better mimic the integrated response of the nuclear-fueled system, a simulated reactivity feedback control loop was implemented. Core power was controlled by a point kinetics model in which the reactivity feedback was based on core temperature measurements; the neutron generation time and the temperature feedback coefficient are provided as model inputs. These dynamic system response tests demonstrate the overall capability of a non-nuclear test facility in assessing system integration issues and characterizing integrated system response times and response characteristics.

  4. High-speed simulation of transients in nuclear power plants

    SciTech Connect

    Wulff, W.; Cheng, H.S.; Lekach, S.V.; Mallen, A.N.

    1984-01-01

    A combination of advanced modeling techniques and modern, special-purpose peripheral minicomputer technology is presented which affords realistic predictions of plant transient and severe off-normal events in LWR power plants through on-line simulations at a speed ten times greater than actual process speeds. Results are shown for a BWR plant simulation. Results are shown to demonstrate computing capacity, accuracy, and speed. Simulation speeds have been achieved which are 110 times larger than those of a CDC-7600 mainframe computer or ten times greater than real-time speed.

  5. Transient optical diffraction of GaN/aqueous interfaces: Interfacial carrier mobility dependence on surface reactivity

    NASA Astrophysics Data System (ADS)

    Doan, Hoang Q.; Pollock, Kevin L.; Cuk, Tanja

    2016-04-01

    While charge transport and surface reactivity have thus far been treated as independent phenomena, the interfacial carrier mobility could be highly dependent on reaction intermediates that carry localized charge and can hop from site to site along the surface. Here, we demonstrate the use of surface sensitive transient optical grating spectroscopy to measure this lateral, interfacial carrier diffusivity at surfaces with different reactivity. We find that for n-GaN, for which substantial charge transfer occurs during equilibration with the water oxidation reaction, the interfacial hole diffusivity increases from air by a factor greater than two under 0.1 M HBr and 0.1 M Na2SO4 aqueous electrolytes.

  6. Reactive Oxygen Species (ROS) generation by lunar simulants

    NASA Astrophysics Data System (ADS)

    Kaur, Jasmeet; Rickman, Douglas; Schoonen, Martin A.

    2016-05-01

    The current interest in human exploration of the Moon and past experiences of Apollo astronauts has rekindled interest into the possible harmful effects of lunar dust on human health. In comparison to the Apollo-era explorations, human explorers may be weeks on the Moon, which will raise the risk of inhalation exposure. The mineralogical composition of lunar dust is well documented, but its effects on human health are not fully understood. With the aim of understanding the reactivity of dusts that may be encountered on geologically different lunar terrains, we have studied Reactive Oxygen Species (ROS) generation by a suite of lunar simulants of different mineralogical-chemical composition dispersed in water and Simulated Lung Fluid (SLF). To further explore the reactivity of simulants under lunar environmental conditions, we compared the reactivity of simulants both in air and inert atmosphere. As the impact of micrometeorites with consequent shock-induced stresses is a major environmental factor on the Moon, we also studied the effect of mechanical stress on samples. Mechanical stress was induced by hand crushing the samples both in air and inert atmosphere. The reactivity of samples after crushing was analyzed for a period of up to nine days. Hydrogen peroxide (H2O2) in water and SLF was analyzed by an in situ electrochemical probe and hydroxyl radical (•OH) by Electron Spin Resonance (ESR) spectroscopy and Adenine probe. Out of all simulants, CSM-CL-S was found to be the most reactive simulant followed by OB-1 and then JSC-1A simulant. The overall reactivity of samples in the inert atmosphere was higher than in air. Fresh crushed samples showed a higher level of reactivity than uncrushed samples. Simulant samples treated to create agglutination, including the formation of zero-valent iron, showed less reactivity than untreated simulants. ROS generation in SLF is initially slower than in deionized water (DI), but the ROS formation is sustained for as long as 7

  7. Simulator predicts transient flow for Malaysian subsea pipeline

    SciTech Connect

    Inayat-Hussain, A.A.; Ayob, M.S.; Zain, A.B.M.

    1996-04-15

    In a step towards acquiring in-house capability in multiphase flow technology, Petronas Research and Scientific Services Sdn. Bhd., Kuala Lumpur, has developed two-phase flow simulation software for analyzing slow gas-condensate transient flow. Unlike its general-purpose contemporaries -- TACITE, OLGA, Traflow (OGJ, Jan. 3, 1994, p. 42; OGJ, Jan. 10, 1994, p. 52), and PLAC (AEA Technology, U.K.) -- ABASs is a dedicated software for slow transient flows generated during pigging operations in the Duyong network, offshore Malaysia. This network links the Duyong and Bekok fields to the onshore gas terminal (OGT) on the east coast of peninsular Malaysia. It predicts the steady-state pressure drop vs. flow rates, condensate volume in the network, pigging dynamics including volume of produced slug, and the condensate build-up following pigging. The predictions of ABASs have been verified against field data obtained from the Duyong network. Presented here is an overview of the development, verification, and application of the ABASs software. Field data are presented for verification of the software, and several operational scenarios are simulated using the software. The field data and simulation study documented here will provide software users and developers with a further set of results on which to benchmark their own software and two-phase pipeline operating guidelines.

  8. Transient Climate Simulation of the last deglaciation in CCSM3

    SciTech Connect

    He, Feng; Erickson III, David J; Jacob, Robert L.

    2009-12-01

    We conducted the first synchronously coupled atmosphere-ocean general circulation model simulation of global climate evolution of the last deglaciation (21,000-10,000 years ago) using the NCAR CCSM3. With realistic climate forcings associated with greenhouse gasses, orbital forcing and continental ice sheet, as well as a reasonable melting water forcing, our model reproduces some major deglacial climate features, such as the H1 event, the BA warming and the YD event. A preliminary model-data comparison shows a global climate evolution largely consistent with the reconstruction. The magnitude of our model climate responses are largely consistent with the reconstruction, suggesting a good agreement between observed and modeled climate sensitivity. In contrast to previous simulations of intermediate climate models, our model AMOC has little hysteresis. As a result, the model simulates the abrupt onset of the BA warming and the abrupt termination of the YD cooling as transient responses of the Atlantic meridional overturning circulation (AMOC) to abrupt terminations of freshwater discharges. Further implications to transient model-data comparison will also be discussed.

  9. Simulation of transient infrared spectra of a photoswitchable peptide.

    PubMed

    Kobus, Maja; Lieder, Martin; Nguyen, Phuong H; Stock, Gerhard

    2011-12-14

    In transient infrared (IR) experiments, a molecular system may be photoexcited in a nonstationary conformational state, whose time evolution is monitored via IR spectroscopy with high temporal and structural resolution. As a theoretical formulation of these experiments, this work derives explicit expressions for transient one- and two-dimensional IR spectra and discusses various levels of approximation and sampling strategies. Adopting a photoswitchable octapeptide in water as a representative example, nonequilibrium molecular dynamics simulations are performed and the photoinduced conformational dynamics and associated IR spectra are discussed in detail. Interestingly, it is found that the time scales of dynamics and spectra may differ from residue to residue by up to an order of magnitude. Considering merely the cumulative spectrum of all residues, the contributions of the individual residues largely compensate each other, which may explain the surprisingly small frequency shifts and short photoproduct rise times found in experiment. Even when a localized amide I mode is probed (e.g., via isotope labeling), the vibrational frequency shift is shown to depend in a complicated way on the conformation of the entire peptide as well as on the interaction with the solvent. In this context, various issues concerning the interpretation of transient IR spectra and conformational dynamics in terms of a few exponential time scales are discussed. PMID:22168727

  10. Thermodynamic and kinetic simulation of transient liquid-phase bonding

    NASA Astrophysics Data System (ADS)

    Lindner, Brad

    The use of numeric computational methods for the simulation of materials systems is becoming more prevalent and an understanding of these tools may soon be a necessity for Materials Engineers and Scientists. The applicability of numerical simulation methods to transient liquid-phase (TLP) bonding is evaluated using a type 316L/MBF-51 material system. The comparisons involve the calculation of bulk diffusivities, tracking of interface positions during dissolution, widening, and isothermal solidification stages, as well as comparison of elemental composition profiles. The simulations were performed with Thermo-Calc and DICTRA software packages and the experiments with differential scanning calorimetry (DSC), scanning electron microscopy (SEM), energy dispersive spectroscopy (EDS), and optical microscopic methods. Analytical methods are also discussed to enhance understanding. The results of the investigation show that while general agreement between simulations and experiments can be obtained, assumptions made with the simulation programs may cause difficulty in interpretation of the results unless the user has sufficient, mathematical, thermodynamic, kinetic, and simulation background.

  11. Numerical simulation of transient hypervelocity flow in an expansion tube

    NASA Technical Reports Server (NTRS)

    Jacobs, P. A.

    1992-01-01

    Several numerical simulations of the transient flow of helium in an expansion tube are presented. The aim of the exercise is to provide further information on the operational problems of the NASA Langley expansion tube. The calculations were performed with an axisymmetric Navier-Stokes code based on a finite-volume formulation and upwinding techniques. Although laminar flow and ideal bursting of the diaphragms was assumed, the simulations showed some of the important features seen in the experiments. In particular, the discontinuity in the tube diameter at the primary diaphragm station introduced a transverse perturbation to the expanding driver gas, and this perturbation was seen to propagate into the test gas under some flow conditions. The disturbances seen in the test flow can be characterized as either 'small-amplitude' noise possibly introduced during shock compression or 'large-amplitude' noise associated with the passage of the reflected head of the unsteady expansion.

  12. Numerical simulation of transient hypervelocity flow in an expansion tube

    NASA Technical Reports Server (NTRS)

    Jacobs, P. A.

    1992-01-01

    Several numerical simulations of the transient flow of helium in an expansion tube are presented in an effort to identify some of the basic mechanisms which cause the noisy test flows seen in experiments. The calculations were performed with an axisymmetric Navier-Stokes code based on a finite volume formulation and upwinding techniques. Although laminar flow and ideal bursting of the diaphragms was assumed, the simulations showed some of the important features seen in experiments. In particular, the discontinuity in tube diameter of the primary diaphragm station introduced a transverse perturbation to the expanding driver gas and this perturbation was seen to propagate into the test gas under some flow conditions. The disturbances seen in the test flow can be characterized as either small amplitude, low frequency noise possibly introduced during shock compression or large amplitude, high frequency noise associated with the passage of the reflected head of the unsteady expansion.

  13. Simulations of Transient Phenomena in Liquid Rocket Feed Systems

    NASA Technical Reports Server (NTRS)

    Ahuja, V.; Hosangadi, A.; Cavallo, P. A.; Daines, R.

    2006-01-01

    Valve systems in rocket propulsion systems and testing facilities are constantly subject to dynamic events resulting from the timing of valve motion leading to unsteady fluctuations in pressure and mass flow. Such events can also be accompanied by cavitation, resonance, system vibration leading to catastrophic failure. High-fidelity dynamic computational simulations of valve operation can yield important information of valve response to varying flow conditions. Prediction of transient behavior related to valve motion can serve as guidelines for valve scheduling, which is of crucial importance in engine operation and testing. Feed components operating in cryogenic regimes can also experience cavitation based instabilities leading to large scale shedding of vapor clouds and pressure oscillations. In this paper, we present simulations of the diverse unsteady phenomena related to valve and feed systems that include valve stall, valve timing studies as well as two different forms of cavitation instabilities in components utilized in the test loop.

  14. Network Flow Simulation of Fluid Transients in Rocket Propulsion Systems

    NASA Technical Reports Server (NTRS)

    Bandyopadhyay, Alak; Hamill, Brian; Ramachandran, Narayanan; Majumdar, Alok

    2011-01-01

    Fluid transients, also known as water hammer, can have a significant impact on the design and operation of both spacecraft and launch vehicle propulsion systems. These transients often occur at system activation and shutdown. The pressure rise due to sudden opening and closing of valves of propulsion feed lines can cause serious damage during activation and shutdown of propulsion systems. During activation (valve opening) and shutdown (valve closing), pressure surges must be predicted accurately to ensure structural integrity of the propulsion system fluid network. In the current work, a network flow simulation software (Generalized Fluid System Simulation Program) based on Finite Volume Method has been used to predict the pressure surges in the feed line due to both valve closing and valve opening using two separate geometrical configurations. The valve opening pressure surge results are compared with experimental data available in the literature and the numerical results compared very well within reasonable accuracy (< 5%) for a wide range of inlet-to-initial pressure ratios. A Fast Fourier Transform is preformed on the pressure oscillations to predict the various modal frequencies of the pressure wave. The shutdown problem, i.e. valve closing problem, the simulation results are compared with the results of Method of Characteristics. Most rocket engines experience a longitudinal acceleration, known as "pogo" during the later stage of engine burn. In the shutdown example problem, an accumulator has been used in the feed system to demonstrate the "pogo" mitigation effects in the feed system of propellant. The simulation results using GFSSP compared very well with the results of Method of Characteristics.

  15. Coke Reactivity in Simulated Blast Furnace Shaft Conditions

    NASA Astrophysics Data System (ADS)

    Haapakangas, Juho; Suopajärvi, Hannu; Iljana, Mikko; Kemppainen, Antti; Mattila, Olli; Heikkinen, Eetu-Pekka; Samuelsson, Caisa; Fabritius, Timo

    2016-08-01

    Despite the fact that H2 and H2O are always present in the gas atmosphere of a blast furnace shaft, their role in the solution-loss reactions of coke has not been thoroughly examined. This study focuses on how H2 and H2O affect the reaction behavior and whether a strong correlation can be found between reactivity in the conditions of the CRI test (Coke Reactivity Index) and various simulated blast furnace shaft gas atmospheres. Partial replacement of CO/CO2 with H2/H2O was found to significantly increase the reactivity of all seven coke grades at 1373 K (1100 °C). H2 and H2O, however, did not have a significant effect on the threshold temperature of gasification. The reactivity increasing effect was found to be temperature dependent and clearly at its highest at 1373 K (1100 °C). Mathematical models were used to calculate activation energies for the gasification, which were notably lower for H2O gasification compared to CO2 indicating the higher reactivity of H2O. The reactivity results in gas atmospheres with CO2 as the sole gasifying component did not directly correlate with reactivity results in gases also including H2O, which suggests that the widely used CRI test is not entirely accurate for estimating coke reactivity in the blast furnace.

  16. Coke Reactivity in Simulated Blast Furnace Shaft Conditions

    NASA Astrophysics Data System (ADS)

    Haapakangas, Juho; Suopajärvi, Hannu; Iljana, Mikko; Kemppainen, Antti; Mattila, Olli; Heikkinen, Eetu-Pekka; Samuelsson, Caisa; Fabritius, Timo

    2016-04-01

    Despite the fact that H2 and H2O are always present in the gas atmosphere of a blast furnace shaft, their role in the solution-loss reactions of coke has not been thoroughly examined. This study focuses on how H2 and H2O affect the reaction behavior and whether a strong correlation can be found between reactivity in the conditions of the CRI test (Coke Reactivity Index) and various simulated blast furnace shaft gas atmospheres. Partial replacement of CO/CO2 with H2/H2O was found to significantly increase the reactivity of all seven coke grades at 1373 K (1100 °C). H2 and H2O, however, did not have a significant effect on the threshold temperature of gasification. The reactivity increasing effect was found to be temperature dependent and clearly at its highest at 1373 K (1100 °C). Mathematical models were used to calculate activation energies for the gasification, which were notably lower for H2O gasification compared to CO2 indicating the higher reactivity of H2O. The reactivity results in gas atmospheres with CO2 as the sole gasifying component did not directly correlate with reactivity results in gases also including H2O, which suggests that the widely used CRI test is not entirely accurate for estimating coke reactivity in the blast furnace.

  17. Cerebral vasomotor reactivity: steady-state versus transient changes in carbon dioxide tension.

    PubMed

    Brothers, R Matthew; Lucas, Rebekah A I; Zhu, Yong-Sheng; Crandall, Craig G; Zhang, Rong

    2014-11-01

    Cerebral vasomotor reactivity (CVMR) to changes in arterial carbon dioxide tension (P aCO 2) is assessed during steady-state or transient changes in P aCO 2. This study tested the following two hypotheses: (i) that CVMR during steady-state changes differs from that during transient changes in P aCO 2; and (ii) that CVMR during rebreathing-induced hypercapnia would be blunted when preceded by a period of hyperventilation. For each hypothesis, end-tidal carbon dioxide tension (P ET , CO 2) middle cerebral artery blood velocity (CBFV), cerebrovascular conductance index (CVCI; CBFV/mean arterial pressure) and CVMR (slope of the linear regression between changes in CBFV and CVCI versus P ET , CO 2) were assessed in eight individuals. To address the first hypothesis, measurements were made during the following two conditions (randomized): (i) steady-state increases in P ET , CO 2 of 5 and 10 Torr above baseline; and (ii) rebreathing-induced transient breath-by-breath increases in P ET , CO 2. The linear regression for CBFV versus P ET , CO 2 (P = 0.65) and CVCI versus P ET , CO 2 (P = 0.44) was similar between methods; however, individual variability in CBFV or CVCI responses existed among subjects. To address the second hypothesis, the same measurements were made during the following two conditions (randomized): (i) immediately following a brief period of hypocapnia induced by hyperventilation for 1 min followed by rebreathing; and (ii) during rebreathing only. The slope of the linear regression for CBFV versus P ET , CO 2 (P < 0.01) and CVCI versus P ET , CO 2 (P < 0.01) was reduced during hyperventilation plus rebreathing relative to rebreathing only. These results indicate that cerebral vasomotor reactivity to changes in P aCO 2 is similar regardless of the employed methodology to induce changes in P aCO 2 and that hyperventilation-induced hypocapnia attenuates the cerebral vasodilatory responses during a subsequent period of rebreathing

  18. Reactivity of simulated lunar material with fluorine

    NASA Technical Reports Server (NTRS)

    Odonnell, P. M.

    1972-01-01

    Simulated lunar surface material was caused to react with fluorine to determine the feasibility of producing oxygen by this method. The maximum total fluorine pressure used was 53.3 kilonewtons per square meter (400 torr) at temperatures up to 523 K (250 C). Postreaction analysis of both the gas and solid phases indicated that the reaction is feasible but that the efficiency is only about 4 percent of that predicted by theory.

  19. Optimal subinterval selection approach for power system transient stability simulation

    DOE PAGESBeta

    Kim, Soobae; Overbye, Thomas J.

    2015-10-21

    Power system transient stability analysis requires an appropriate integration time step to avoid numerical instability as well as to reduce computational demands. For fast system dynamics, which vary more rapidly than what the time step covers, a fraction of the time step, called a subinterval, is used. However, the optimal value of this subinterval is not easily determined because the analysis of the system dynamics might be required. This selection is usually made from engineering experiences, and perhaps trial and error. This paper proposes an optimal subinterval selection approach for power system transient stability analysis, which is based on modalmore » analysis using a single machine infinite bus (SMIB) system. Fast system dynamics are identified with the modal analysis and the SMIB system is used focusing on fast local modes. An appropriate subinterval time step from the proposed approach can reduce computational burden and achieve accurate simulation responses as well. As a result, the performance of the proposed method is demonstrated with the GSO 37-bus system.« less

  20. Optimal subinterval selection approach for power system transient stability simulation

    SciTech Connect

    Kim, Soobae; Overbye, Thomas J.

    2015-10-21

    Power system transient stability analysis requires an appropriate integration time step to avoid numerical instability as well as to reduce computational demands. For fast system dynamics, which vary more rapidly than what the time step covers, a fraction of the time step, called a subinterval, is used. However, the optimal value of this subinterval is not easily determined because the analysis of the system dynamics might be required. This selection is usually made from engineering experiences, and perhaps trial and error. This paper proposes an optimal subinterval selection approach for power system transient stability analysis, which is based on modal analysis using a single machine infinite bus (SMIB) system. Fast system dynamics are identified with the modal analysis and the SMIB system is used focusing on fast local modes. An appropriate subinterval time step from the proposed approach can reduce computational burden and achieve accurate simulation responses as well. As a result, the performance of the proposed method is demonstrated with the GSO 37-bus system.

  1. The Multiscale Material Point Method for Simulating Transient Responses

    NASA Astrophysics Data System (ADS)

    Chen, Zhen; Su, Yu-Chen; Zhang, Hetao; Jiang, Shan; Sewell, Thomas

    2015-06-01

    To effectively simulate multiscale transient responses such as impact and penetration without invoking master/slave treatment, the multiscale material point method (Multi-MPM) is being developed in which molecular dynamics at nanoscale and dissipative particle dynamics at mesoscale might be concurrently handled within the framework of the original MPM at microscale (continuum level). The proposed numerical scheme for concurrently linking different scales is described in this paper with simple examples for demonstration. It is shown from the preliminary study that the mapping and re-mapping procedure used in the original MPM could coarse-grain the information at fine scale and that the proposed interfacial scheme could provide a smooth link between different scales. Since the original MPM is an extension from computational fluid dynamics to solid dynamics, the proposed Multi-MPM might also become robust for dealing with multiphase interactions involving failure evolution. This work is supported in part by DTRA and NSFC.

  2. Transient productivity index for numerical well test simulations

    SciTech Connect

    Blanc, G.; Ding, D.Y.; Ene, A.

    1997-08-01

    The most difficult aspect of numerical simulation of well tests is the treatment of the Bottom Hole Flowing (BHF) Pressure. In full field simulations, this pressure is derived from the Well-block Pressure (WBP) using a numerical productivity index which accounts for the grid size and permeability, and for the well completion. This productivity index is calculated assuming a pseudo-steady state flow regime in the vicinity of the well and is therefore constant during the well production period. Such a pseudo-steady state assumption is no longer valid for the early time of a well test simulation as long as the pressure perturbation has not reached several grid-blocks around the well. This paper offers two different solutions to this problem: (1) The first one is based on the derivation of a Numerical Transient Productivity Index (NTPI) to be applied to Cartesian grids; (2) The second one is based on the use of a Corrected Transmissibility and Accumulation Term (CTAT) in the flow equation. The representation of the pressure behavior given by both solutions is far more accurate than the conventional one as shown by several validation examples which are presented in the following pages.

  3. Simulations of reactive transport and precipitation with smoothed particle hydrodynamics

    NASA Astrophysics Data System (ADS)

    Tartakovsky, Alexandre M.; Meakin, Paul; Scheibe, Timothy D.; Eichler West, Rogene M.

    2007-03-01

    A numerical model based on smoothed particle hydrodynamics (SPH) was developed for reactive transport and mineral precipitation in fractured and porous materials. Because of its Lagrangian particle nature, SPH has several advantages for modeling Navier-Stokes flow and reactive transport including: (1) in a Lagrangian framework there is no non-linear term in the momentum conservation equation, so that accurate solutions can be obtained for momentum dominated flows and; (2) complicated physical and chemical processes such as surface growth due to precipitation/dissolution and chemical reactions are easy to implement. In addition, SPH simulations explicitly conserve mass and linear momentum. The SPH solution of the diffusion equation with fixed and moving reactive solid-fluid boundaries was compared with analytical solutions, Lattice Boltzmann [Q. Kang, D. Zhang, P. Lichtner, I. Tsimpanogiannis, Lattice Boltzmann model for crystal growth from supersaturated solution, Geophysical Research Letters, 31 (2004) L21604] simulations and diffusion limited aggregation (DLA) [P. Meakin, Fractals, scaling and far from equilibrium. Cambridge University Press, Cambridge, UK, 1998] model simulations. To illustrate the capabilities of the model, coupled three-dimensional flow, reactive transport and precipitation in a fracture aperture with a complex geometry were simulated.

  4. Assessment of controlling processes for field-scale uranium reactive transport under highly transient flow conditions

    NASA Astrophysics Data System (ADS)

    Ma, Rui; Zheng, Chunmiao; Liu, Chongxuan; Greskowiak, Janek; Prommer, Henning; Zachara, John M.

    2014-02-01

    This paper presents the results of a comprehensive model-based analysis of a uranyl [U(VI)] tracer test conducted at the U.S. DOE Hanford 300 Area (300A) IFRC. Despite the highly complex field conditions the numerical three-dimensional multicomponent reactive transport model was able to capture most of the spatiotemporal variations of the observed U(VI) concentrations. A multimodel analysis was performed to interrogate the relative importance of various processes and factors for controlling field-scale reactive transport during the uranyl tracer test. The results indicate that multirate sorption/desorption, surface complexation reactions, and initial concentration distributions were the most important processes and factors controlling U(VI) migration. On the other hand, cation exchange reactions, the choice of the surface complexation model, and dual-domain mass transfer processes played less important roles under the prevailing field-test conditions. Further analysis of the modeling results demonstrates that these findings are conditioned to the relatively stable groundwater chemistry and the selected length of the field experimental duration (16 days). The model analysis also revealed the crucial role of the intraborehole flow that occurred within the long-screened monitoring wells and thus affected both field measurements and simulated U(VI) concentrations as a combined effect of aquifer heterogeneity and dynamic flow conditions. This study provides the first highly data-constrained uranium transport simulations under highly dynamic flow conditions. It illustrates the value of reactive transport modeling for elucidating the relative importance of individual processes in controlling uranium transport under specific field-scale conditions.

  5. Production of Nitrogen Oxides by Laboratory Simulated Transient Luminous Events

    NASA Astrophysics Data System (ADS)

    Peterson, H.; Bailey, M.; Hallett, J.; Beasley, W.

    2007-12-01

    Restoration of the polar stratospheric ozone layer has occurred at rates below those originally expected following reductions in chlorofluorocarbon (CFC) usage. Additional reactions affecting ozone depletion now must also be considered. This research examines nitrogen oxides (NOx) produced in the middle atmosphere by transient luminous events (TLEs), with NOx production in this layer contributing to the loss of stratospheric ozone. In particular, NOx produced by sprites in the mesosphere would be transported to the polar stratosphere via the global meridional circulation and downward diffusion. A pressure-controlled vacuum chamber was used to simulate middle atmosphere pressures, while a power supply and in-chamber electrodes were used to simulate TLEs in the pressure controlled environment. Chemiluminescence NOx analyzers were used to sample NOx produced by the chamber discharges- originally a Monitor Labs Model 8440E, later a Thermo Environment Model 42. Total NOx production for each discharge as well as NOx per ampere of current and NOx per Joule of discharge energy were plotted. Absolute NOx production was greatest for discharge environments with upper tropospheric pressures (100-380 torr), while NOx/J was greatest for discharge environments with stratospheric pressures (around 10 torr). The different production efficiencies in NOx/J as a function of pressure pointed to three different production regimes, each with its own reaction mechanisms: one for tropospheric pressures, one for stratospheric pressures, and one for upper stratospheric to mesospheric pressures (no greater than 1 torr).

  6. Experimental Validation of a Closed Brayton Cycle System Transient Simulation

    NASA Technical Reports Server (NTRS)

    Johnson, Paul K.; Hervol, David S.

    2006-01-01

    The Brayton Power Conversion Unit (BPCU) is a closed cycle system with an inert gas working fluid. It is located in Vacuum Facility 6 at NASA Glenn Research Center. Was used in previous solar dynamic technology efforts (SDGTD). Modified to its present configuration by replacing the solar receiver with an electrical resistance heater. The first closed-Brayton-cycle to be coupled with an ion propulsion system. Used to examine mechanical dynamic characteristics and responses. The focus of this work was the validation of a computer model of the BPCU. Model was built using the Closed Cycle System Simulation (CCSS) design and analysis tool. Test conditions were then duplicated in CCSS. Various steady-state points. Transients involving changes in shaft rotational speed and heat input. Testing to date has shown that the BPCU is able to generate meaningful, repeatable data that can be used for computer model validation. Results generated by CCSS demonstrated that the model sufficiently reproduced the thermal transients exhibited by the BPCU system. CCSS was also used to match BPCU steady-state operating points. Cycle temperatures were within 4.1% of the data (most were within 1%). Cycle pressures were all within 3.2%. Error in alternator power (as much as 13.5%) was attributed to uncertainties in the compressor and turbine maps and alternator and bearing loss models. The acquired understanding of the BPCU behavior gives useful insight for improvements to be made to the CCSS model as well as ideas for future testing and possible system modifications.

  7. Rapid and transient stimulation of intracellular reactive oxygen species by melatonin in normal and tumor leukocytes

    SciTech Connect

    Radogna, Flavia; Paternoster, Laura; De Nicola, Milena; Cerella, Claudia; Ammendola, Sergio; Bedini, Annalida; Tarzia, Giorgio; Aquilano, Katia; Ciriolo, Maria; Ghibelli, Lina

    2009-08-15

    Melatonin is a modified tryptophan with potent biological activity, exerted by stimulation of specific plasma membrane (MT1/MT2) receptors, by lower affinity intracellular enzymatic targets (quinone reductase, calmodulin), or through its strong anti-oxidant ability. Scattered studies also report a perplexing pro-oxidant activity, showing that melatonin is able to stimulate production of intracellular reactive oxygen species (ROS). Here we show that on U937 human monocytes melatonin promotes intracellular ROS in a fast (< 1 min) and transient (up to 5-6 h) way. Melatonin equally elicits its pro-radical effect on a set of normal or tumor leukocytes; intriguingly, ROS production does not lead to oxidative stress, as shown by absence of protein carbonylation, maintenance of free thiols, preservation of viability and regular proliferation rate. ROS production is independent from MT1/MT2 receptor interaction, since a) requires micromolar (as opposed to nanomolar) doses of melatonin; b) is not contrasted by the specific MT1/MT2 antagonist luzindole; c) is not mimicked by a set of MT1/MT2 high affinity melatonin analogues. Instead, chlorpromazine, the calmodulin inhibitor shown to prevent melatonin-calmodulin interaction, also prevents melatonin pro-radical effect, suggesting that the low affinity binding to calmodulin (in the micromolar range) may promote ROS production.

  8. Rotating cylindrical magnetron sputtering: Simulation of the reactive process

    SciTech Connect

    Depla, D.; Mahieu, S.; Van Aeken, K.; Leroy, W. P.; Haemers, J.; De Gryse, R.; Li, X. Y.; Bogaerts, A.

    2010-06-15

    A rotating cylindrical magnetron consists of a cylindrical tube, functioning as the cathode, which rotates around a stationary magnet assembly. In stationary mode, the cylindrical magnetron behaves similar to a planar magnetron with respect to the influence of reactive gas addition to the plasma. However, the transition from metallic mode to poisoned mode and vice versa depends on the rotation speed. An existing model has been modified to simulate the influence of target rotation on the well known hysteresis behavior during reactive magnetron sputtering. The model shows that the existing poisoning mechanisms, i.e., chemisorption, direct reactive ion implantation and knock on implantation, are insufficient to describe the poisoning behavior of the rotating target. A better description of the process is only possible by including the deposition of sputtered material on the target.

  9. Quadrature Moments Method for the Simulation of Turbulent Reactive Flows

    NASA Technical Reports Server (NTRS)

    Raman, Venkatramanan; Pitsch, Heinz; Fox, Rodney O.

    2003-01-01

    A sub-filter model for reactive flows, namely the DQMOM model, was formulated for Large Eddy Simulation (LES) using the filtered mass density function. Transport equations required to determine the location and size of the delta-peaks were then formulated for a 2-peak decomposition of the FDF. The DQMOM scheme was implemented in an existing structured-grid LES solver. Simulations of scalar shear layer using an experimental configuration showed that the first and second moments of both reactive and inert scalars are in good agreement with a conventional Lagrangian scheme that evolves the same FDF. Comparisons with LES simulations performed using laminar chemistry assumption for the reactive scalar show that the new method provides vast improvements at minimal computational cost. Currently, the DQMOM model is being implemented for use with the progress variable/mixture fraction model of Pierce. Comparisons with experimental results and LES simulations using a single-environment for the progress-variable are planned. Future studies will aim at understanding the effect of increase in environments on predictions.

  10. Assessment of Controlling Processes for Field-Scale Uranium Reactive Transport under Highly Transient Flow Conditions

    SciTech Connect

    Ma, Rui; Zheng, Chunmiao; Liu, Chongxuan; Greskowiak, Janek; Prommer, Henning; Zachara, John M.

    2014-02-06

    This paper presents the results of a comprehensive model-based analysis of a uranium tracer test conducted at the U.S Department of Energy Hanford 300 Area (300A) IFRC site. A three-dimensional multi-component reactive transport model was employed to assess the key factors and processes that control the field-scale uranium reactive transport. Taking into consideration of relevant physical and chemical processes, the selected conceptual/numerical model replicates the spatial and temporal variations of the observed U(VI) concentrations reasonably well in spite of the highly complex field conditions. A sensitivity analysis was performed to interrogate the relative importance of various processes and factors for reactive transport of U(VI) at the field-scale. The results indicate that multi-rate U(VI) sorption/desorption, U(VI) surface complexation reactions, and initial U(VI) concentrations were the most important processes and factors controlling U(VI) migration. On the other hand, cation exchange reactions, the choice of the surface complexation model, and dual-domain mass transfer processes, which were previously identified to be important in laboratory experiments, played less important roles under the field-scale experimental condition at the 300A site. However, the model simulations also revealed that the groundwater chemistry was relatively stable during the uranium tracer experiment and therefore presumably not dynamic enough to appropriately assess the effects of ion exchange reaction and the choice of surface complexation models on U(VI) sorption and desorption. Furthermore, it also showed that the field experimental duration (16 days) was not sufficiently long to precisely assess the role of a majority of the sorption sites that were accessed by slow kinetic processes within the dual domain model. The sensitivity analysis revealed the crucial role of the intraborehole flow that occurred within the long-screened monitoring wells and thus significantly

  11. Transient Analysis Generator /TAG/ simulates behavior of large class of electrical networks

    NASA Technical Reports Server (NTRS)

    Thomas, W. J.

    1967-01-01

    Transient Analysis Generator program simulates both transient and dc steady-state behavior of a large class of electrical networks. It generates a special analysis program for each circuit described in an easily understood and manipulated programming language. A generator or preprocessor and a simulation system make up the TAG system.

  12. Modular High-Temperature Gas-Cooled Reactor short term thermal response to flow and reactivity transients

    SciTech Connect

    Cleveland, J.C.

    1988-01-01

    The analyses reported here have been conducted at the Oak Ridge National Laboratory (ORNL) for the US Nuclear Regulatory Commission's (NRC's) Division of Regulatory Applications of the Office of Nuclear Regulatory Research. The short-term thermal response of the Modular High-Temperature Gas-Cooled Reactor (MHTGR) is analyzed for a range of flow and reactivity transients. These include loss of forced circulation (LOFC) without scram, moisture ingress, spurious withdrawal of a control rod group, hypothetical large and rapid positive reactivity insertion, and a rapid core cooling event. The coupled heat transfer-neutron kinetics model is also described.

  13. Transient state kinetics tutorial using the kinetics simulation program, KINSIM.

    PubMed Central

    Wachsstock, D H; Pollard, T D

    1994-01-01

    This article provides an introduction to a computer tutorial on transient state kinetics. The tutorial uses our Macintosh version of the computer program, KINSIM, that calculates the time course of reactions. KINSIM is also available for other popular computers. This program allows even those investigators not mathematically inclined to evaluate the rate constants for the transitions between the intermediates in any reaction mechanism. These rate constants are one of the insights that are essential for understanding how biochemical processes work at the molecular level. The approach is applicable not only to enzyme reactions but also to any other type of process of interest to biophysicists, cell biologists, and molecular biologists in which concentrations change with time. In principle, the same methods could be used to characterize time-dependent, large-scale processes in ecology and evolution. Completion of the tutorial takes students 6-10 h. This investment is rewarded by a deep understanding of the principles of chemical kinetics and familiarity with the tools of kinetics simulation as an approach to solve everyday problems in the laboratory. PMID:7811941

  14. Large liquid rocket engine transient performance simulation system

    NASA Technical Reports Server (NTRS)

    Mason, J. R.; Southwick, R. D.

    1989-01-01

    Phase 1 of the Rocket Engine Transient Simulation (ROCETS) program consists of seven technical tasks: architecture; system requirements; component and submodel requirements; submodel implementation; component implementation; submodel testing and verification; and subsystem testing and verification. These tasks were completed. Phase 2 of ROCETS consists of two technical tasks: Technology Test Bed Engine (TTBE) model data generation; and system testing verification. During this period specific coding of the system processors was begun and the engineering representations of Phase 1 were expanded to produce a simple model of the TTBE. As the code was completed, some minor modifications to the system architecture centering on the global variable common, GLOBVAR, were necessary to increase processor efficiency. The engineering modules completed during Phase 2 are listed: INJTOO - main injector; MCHBOO - main chamber; NOZLOO - nozzle thrust calculations; PBRNOO - preburner; PIPE02 - compressible flow without inertia; PUMPOO - polytropic pump; ROTROO - rotor torque balance/speed derivative; and TURBOO - turbine. Detailed documentation of these modules is in the Appendix. In addition to the engineering modules, several submodules were also completed. These submodules include combustion properties, component performance characteristics (maps), and specific utilities. Specific coding was begun on the system configuration processor. All functions necessary for multiple module operation were completed but the SOLVER implementation is still under development. This system, the Verification Checkout Facility (VCF) allows interactive comparison of module results to store data as well as provides an intermediate checkout of the processor code. After validation using the VCF, the engineering modules and submodules were used to build a simple TTBE.

  15. Multi-petaflop/s quantum and reactive molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Nakano, Aiichiro

    We have developed a divide-conquer-recombine algorithmic framework for large quantum molecular dynamics (QMD) and reactive molecular dynamics (RMD) simulations. The algorithms have achieved parallel efficiency over 0.98 on 786,432 IBM Blue Gene/Q processors for 39.8 trillion electronic degrees-of-freedom QMD in the framework of density functional theory and 67.6 billion-atom RMD. We will discuss several applications including (1) 16,616-atom QMD simulation of rapid hydrogen production from water using metallic alloy nanoparticles, (2) 6,400-atom nonadiabatic QMD simulation of exciton dynamics for efficient solar cells, and (3) 112 million-atom RMD simulation of nanocarbon synthesis by high temperature oxidation of SiC nanoparticles.

  16. Computational identification of a transiently open L1/S3 pocket for reactivation of mutant p53

    PubMed Central

    Wassman, Christopher D.; Baronio, Roberta; Demir, Özlem; Wallentine, Brad D.; Chen, Chiung-Kuang; Hall, Linda V.; Salehi, Faezeh; Lin, Da-Wei; Chung, Benjamin P.; Wesley Hatfield, G.; Richard Chamberlin, A.; Luecke, Hartmut; Lathrop, Richard H.; Kaiser, Peter; Amaro, Rommie E.

    2013-01-01

    The tumour suppressor p53 is the most frequently mutated gene in human cancer. Reactivation of mutant p53 by small molecules is an exciting potential cancer therapy. Although several compounds restore wild-type function to mutant p53, their binding sites and mechanisms of action are elusive. Here computational methods identify a transiently open binding pocket between loop L1 and sheet S3 of the p53 core domain. Mutation of residue Cys124, located at the centre of the pocket, abolishes p53 reactivation of mutant R175H by PRIMA-1, a known reactivation compound. Ensemble-based virtual screening against this newly revealed pocket selects stictic acid as a potential p53 reactivation compound. In human osteosarcoma cells, stictic acid exhibits dose-dependent reactivation of p21 expression for mutant R175H more strongly than does PRIMA-1. These results indicate the L1/S3 pocket as a target for pharmaceutical reactivation of p53 mutants. PMID:23360998

  17. Voltage equilibration for reactive atomistic simulations of electrochemical processes

    SciTech Connect

    Onofrio, Nicolas; Strachan, Alejandro

    2015-08-07

    We introduce electrochemical dynamics with implicit degrees of freedom (EChemDID), a model to describe electrochemical driving force in reactive molecular dynamics simulations. The method describes the equilibration of external electrochemical potentials (voltage) within metallic structures and their effect on the self-consistent partial atomic charges used in reactive molecular dynamics. An additional variable assigned to each atom denotes the local potential in its vicinity and we use fictitious, but computationally convenient, dynamics to describe its equilibration within connected metallic structures on-the-fly during the molecular dynamics simulation. This local electrostatic potential is used to dynamically modify the atomic electronegativities used to compute partial atomic changes via charge equilibration. Validation tests show that the method provides an accurate description of the electric fields generated by the applied voltage and the driving force for electrochemical reactions. We demonstrate EChemDID via simulations of the operation of electrochemical metallization cells. The simulations predict the switching of the device between a high-resistance to a low-resistance state as a conductive metallic bridge is formed and resistive currents that can be compared with experimental measurements. In addition to applications in nanoelectronics, EChemDID could be useful to model electrochemical energy conversion devices.

  18. Numerical simulation of combined natural and forced convection during thermal-hydraulic transients. [LMFBR

    SciTech Connect

    Domanus, H.M.; Sha, W.T.

    1981-01-01

    The single-phase COMMIX (COMponent MIXing) computer code performs fully three-dimensional, transient, thermal-hydraulic analyses of liquid-sodium LMFBR components. It solves the conservation equations of mass, momentum, and energy as a boundary-value problem in space and as an initial-value problem in time. The concepts of volume porosity, surface permeability and distributed resistance, and heat source have been employed in quasi-continuum (rod-bundle) applications. Results from three transient simulations involving forced and natural convection are presented: (1) a sodium-filled horizontal pipe initially of uniform temperature undergoing an inlet velocity rundown transient, as well as an inlet temperature transient; (2) a 19-pin LMFBR rod bundle undergoing a velocity transient; and, (3) a simulation of a water test of a 1/10-scale outlet plenum undergoing both velocity and temperature transients.

  19. Programmable AC power supply for simulating power transient expected in fusion reactor

    SciTech Connect

    Halimi, B.; Suh, K. Y.

    2012-07-01

    This paper focus on control engineering of the programmable AC power source which has capability to simulate power transient expected in fusion reactor. To generate the programmable power source, AC-AC power electronics converter is adopted to control the power of a set of heaters to represent the transient phenomena of heat exchangers or heat sources of a fusion reactor. The International Thermonuclear Experimental Reactor (ITER) plasma operation scenario is used as the basic reference for producing this transient power source. (authors)

  20. Development of predictive simulation capability for reactive multiphase flow

    SciTech Connect

    VanderHeyden, W.B.; Kendrick, B.K.

    1998-12-31

    This is the final report of a Laboratory Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). The objective of the project was to develop a self-sustained research program for advanced computer simulation of industrial reactive multiphase flows. The prototype research problem was a three-phase alumina precipitator used in the Bayer process, a key step in aluminum refining. Accomplishments included the development of an improved reaction mechanism of the alumina precipitation growth process, the development of an efficient methods for handling particle size distribution in multiphase flow simulation codes, the incorporation of precipitation growth and agglomeration kinetics in LANL's CFDLIB multiphase flow code library and the evaluation of multiphase turbulence closure models for bubbly flow simulations.

  1. Attempting to link hydro-morphology, transient storage and metabolism in streams: Insights from reactive tracer experiments

    NASA Astrophysics Data System (ADS)

    Kurz, Marie J.; Schmidt, Christian; Blaen, Phillip; Knapp, Julia L. A.; Drummond, Jennifer D.; Martí, Eugenia; Zarnetske, Jay P.; Ward, Adam S.; Krause, Stefan

    2016-04-01

    In-stream transient storage zones, including the hyporheic zone and vegetation beds, can be hotspots of biogeochemical processing in streams, enhancing ecosystem functions such as metabolism and nutrient uptake. The spatio-temporal dynamics and reactivity of these storage zones are influenced by multiple factors, including channel geomorphology, substrate composition and hydrology, and by anthropogenic modifications to flow regimes and nutrient loads. Tracer injections are a commonly employed method to evaluate solute transport and transient storage in streams; however, reactive tracers are needed to differentiate between metabolically active and inactive transient storage zones. The reactive stream tracer resazurin (Raz), a weakly fluorescent dye which irreversibly transforms to resorufin (Rru) under mildly reducing conditions, provides a proxy for aerobic respiration and an estimate of the metabolic activity associated with transient storage zones. Across a range of lotic ecosystems, we try to assess the influence of stream channel hydro-morphology, morphologic heterogeneity, and substrate type on reach (103 m) and sub-reach (102 m) scale transient storage, respiration, and nutrient uptake. To do so, we coupled injections of Raz and conservative tracers (uranine and/or salt) at each study site. The study sites included: vegetated mesocosms controlled for water depth; vegetated and un-vegetated sediment-filled mesocosms fed by waste-water effluent; a contrasting sand- vs. gravel-bedded lowland stream (Q = 0.08 m3/s); and a series of upland streams with varying size (Q = 0.1 - 1.5 m3/s) and prevalence of morphologic features. Continuous time-series of tracer concentrations were recorded using in-situ fluorometers and EC loggers. At the stream sites, time-series were recorded at multiple downstream locations in order to resolve sub-reach dynamics. Analyses yielded highly variable transport metrics and Raz-Rru transformation between study sites and between sub

  2. Numerical simulations of unsteady reactive flows in a combustion chamber

    NASA Astrophysics Data System (ADS)

    Kailasanath, K.; Gardner, J. H.; Oran, E. S.; Boris, J. P.

    1991-07-01

    Time-dependent, compressible numerical simulations have been performed for the flowfield in an idealized ramjet that consists of an axisymmetric inlet and combustor and a choked nozzle, in order to study the instability induced by the interactions between large-scale vortex structures, acoustic waves, and chemical energy release. Nonreactive flow calculations show complex interactions; vortex shedding occurs at the natural instability frequency of the shear layer, although vortex mergings are affected by the acoustic frequencies of the system. For the particular reactive-flow case studied, energy release substantially alters the flowfield.

  3. Rotor response for transient unbalance changes in a nonlinear simulation

    NASA Technical Reports Server (NTRS)

    Hine, M. J.; Landis, C. E.; Beatty, R. F.

    1985-01-01

    Transient unbalance shifts were determined not to excite a rotor instability in the high pressure turbomachinery of the Space Shuttle Main Engine using the current rotor dynamic models. Sudden unbalance changes of relatively small magnitudes during fast-speed ramps showed stable nonsynchronous motion depending on the resultant unbalance distribution at subsequent high speed dwells. Transient moment unbalance may initiate a limit cycle subsynchronous response that shortly decays, but a persistent subsynchronous with large amplitudes was never achieved. These limit cycle subsynchronous amplitudes appear to be minimized with lower unbalance magnitudes, which indicates improved rotor balancing would sustain synchronous motion only. The transient unbalance phenomenon was determined to be an explanation for synchronous response shifts often observed during engine tests.

  4. Reactive Molecular Dynamics Simulations at the Petascale (Invited)

    NASA Astrophysics Data System (ADS)

    Nakano, A.

    2013-12-01

    We are developing a divide-conquer-recombine algorithmic framework into a metascalable (or 'design once, scale on new architectures') parallelization scheme to perform large spatiotemporal-scale reactive molecular dynamics simulations. The scheme has achieved parallel efficiency well over 0.9 on 786,432 IBM BlueGene/Q processors for 8.5 trillion-atom molecular dynamics and 1.9 trillion electronic degrees-of-freedom quantum molecular dynamics in the framework of density functional theory. Simulation results reveal intricate interplay between photoexcitation, mechanics, flow, and chemical reactions at the nanoscale. Specifically, we will discuss atomistic mechanisms of: (1) rapid hydrogen production from water using metallic alloy nanoparticles; (2) molecular control of charge transfer, charge recombination, and singlet fission for efficient solar cells; and (3) mechanically enhanced reaction kinetics in nanobubbles and nanojets.

  5. Development of predictive simulation capability for reactive multiphase flow

    SciTech Connect

    VanderHeyden, W.B.; Kendrick, B.K.

    1998-12-31

    This is the final report of a proposed three-year, Laboratory-Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). The project was terminated after the first year due to changes in funding priorities. The objective of the project was to develop a self-sustained research program for advanced computer simulation of industrial reactive multiphase flows. The prototype research problem was a three-phase alumina precipitator used in the Bayer process, a key step in aluminum refining. Accomplishments in the first year included the development of an improved reaction mechanism of the alumina precipitation growth process, the development of an efficient method for handling particle size distribution in multiphase flow simulation codes and finally the incorporation of precipitation growth and agglomeration kinetics in LANL`s CFDLIB multiphase flow code library.

  6. Transient Stability Simulation of Wind Generator Expressed by Two-Mass Model

    NASA Astrophysics Data System (ADS)

    Shima, Yoshikazu; Takahashi, Rion; Murata, Toshiaki; Tamura, Junji; Tomaki, Yuichi; Tominaga, Shinobu; Sakahara, Atsushi

    Recently, wind power generation is increasing in the world. In the wind power stations, induction machines are mostly used as generators. Since induction generators have a stability problem similar to the transient stability of synchronous machines, it is important to analyze the transient stability of power systems including wind generators. Although there have been some reports analyzing the transient stability problem, wind turbine and wind generator are, in most cases, modeled as one mass shaft system having total inertia constant. This paper presents simulation analyses of transient stability of power system including induction generator which is expressed by a two-mass shaft model and analyzes an effect of shaft system modeling on the transient stability characteristics. Simulations are performed by PSCAD/EMTDC in this study.

  7. Parallel climate model (PCM) control and transient simulations

    NASA Astrophysics Data System (ADS)

    Washington, W. M.; Weatherly, J. W.; Meehl, G. A.; Semtner, A. J., Jr.; Bettge, T. W.; Craig, A. P.; Strand, W. G., Jr.; Arblaster, J.; Wayland, V. B.; James, R.; Zhang, Y.

    The Department of Energy (DOE) supported Parallel Climate Model (PCM) makes use of the NCAR Community Climate Model (CCM3) and Land Surface Model (LSM) for the atmospheric and land surface components, respectively, the DOE Los Alamos National Laboratory Parallel Ocean Program (POP) for the ocean component, and the Naval Postgraduate School sea-ice model. The PCM executes on several distributed and shared memory computer systems. The coupling method is similar to that used in the NCAR Climate System Model (CSM) in that a flux coupler ties the components together, with interpolations between the different grids of the component models. Flux adjustments are not used in the PCM. The ocean component has 2/3° average horizontal grid spacing with 32 vertical levels and a free surface that allows calculation of sea level changes. Near the equator, the grid spacing is approximately 1/2° in latitude to better capture the ocean equatorial dynamics. The North Pole is rotated over northern North America thus producing resolution smaller than 2/3° in the North Atlantic where the sinking part of the world conveyor circulation largely takes place. Because this ocean model component does not have a computational point at the North Pole, the Arctic Ocean circulation systems are more realistic and similar to the observed. The elastic viscous plastic sea ice model has a grid spacing of 27km to represent small-scale features such as ice transport through the Canadian Archipelago and the East Greenland current region. Results from a 300year present-day coupled climate control simulation are presented, as well as for a transient 1% per year compound CO2 increase experiment which shows a global warming of 1.27°C for a 10year average at the doubling point of CO2 and 2.89°C at the quadrupling point. There is a gradual warming beyond the doubling and quadrupling points with CO2 held constant. Globally averaged sea level rise at the time of CO2 doubling is approximately 7cm and at the

  8. Massively Parallel Reactive and Quantum Molecular Dynamics Simulations

    NASA Astrophysics Data System (ADS)

    Vashishta, Priya

    2015-03-01

    In this talk I will discuss two simulations: Cavitation bubbles readily occur in fluids subjected to rapid changes in pressure. We use billion-atom reactive molecular dynamics simulations on a 163,840-processor BlueGene/P supercomputer to investigate chemical and mechanical damages caused by shock-induced collapse of nanobubbles in water near silica surface. Collapse of an empty nanobubble generates high-speed nanojet, resulting in the formation of a pit on the surface. The gas-filled bubbles undergo partial collapse and consequently the damage on the silica surface is mitigated. Quantum molecular dynamics (QMD) simulations are performed on 786,432-processor Blue Gene/Q to study on-demand production of hydrogen gas from water using Al nanoclusters. QMD simulations reveal rapid hydrogen production from water by an Al nanocluster. We find a low activation-barrier mechanism, in which a pair of Lewis acid and base sites on the Aln surface preferentially catalyzes hydrogen production. I will also discuss on-demand production of hydrogen gas from water using and LiAl alloy particles. Research reported in this lecture was carried in collaboration with Rajiv Kalia, Aiichiro Nakano and Ken-ichi Nomura from the University of Southern California, and Fuyuki Shimojo and Kohei Shimamura from Kumamoto University, Japan.

  9. Analysis of reactivity and temperature transient experiments at the AVR high-temperature reactor

    SciTech Connect

    Scherer, W.; Gerwin, H.; Kindt, T.; Patscher, W.

    1987-09-01

    In the Arbeitsgemeinschaft Versuchsreaktor high-temperature reactor low-enriched fuel elements have been loaded for several years, replacing about half of the initial highly enriched uranium-thorium fuel. This changeover is accompanied by an elaborate experimental program wherein changes in the neutronic and thermohydraulics behavior of the system are monitored. Within this program reactor transients are induced by means of either circulator speed reduction or control rod movement. The resulting transients in neutron flux and temperatures are recorded and used as a basis for detailed theoretical analysis. Working groups at several institutions have carried out transient calculations using different dynamic codes. The results are presented and differences are discussed. In general, the experimental values were reproduced in a very satisfactory way.

  10. Coupling a reactive potential with a harmonic approximation for atomistic simulations of material failure

    NASA Astrophysics Data System (ADS)

    Tejada, Ignacio G.; Brochard, Laurent; Lelièvre, Tony; Stoltz, Gabriel; Legoll, Frédéric; Cancès, Eric

    2016-06-01

    Molecular dynamics (MD) simulations involving reactive potentials can be used to model material failure. The empirical potentials which are used in such simulations are able to adapt to the atomic environment, at the expense of a significantly higher computational cost than non-reactive potentials. However, during a simulation of failure, the reactive ability is needed only in some limited parts of the system, where bonds break or form and the atomic environment changes. Therefore, simpler non-reactive potentials can be used in the remainder of the system, provided that such potentials reproduce correctly the behavior of the reactive potentials in this region, and that seamless coupling is ensured at the interface between the reactive and non-reactive regions. In this article, we propose a methodology to combine a reactive potential with a non-reactive approximation thereof, made of a set of harmonic pair and angle interactions and whose parameters are adjusted to predict the same energy, geometry and Hessian in the ground state of the potential. We present a methodology to construct the non-reactive approximation of the reactive potential, and a way to couple these two potentials. We also propose a criterion for on-the-fly substitution of the reactive potential by its non-reactive approximation during a simulation. We illustrate the correctness of this hybrid technique for the case of MD simulation of failure in two-dimensional graphene originally modeled with REBO potential.

  11. Transient CFD simulation of a Francis turbine startup

    NASA Astrophysics Data System (ADS)

    Nicolle, J.; Morissette, J. F.; Giroux, A. M.

    2012-11-01

    To assess the life expectancy of hydraulic turbines, it is essential to obtain the loading on the blades, especially during transient operations known to be the most damaging. This paper presents a simplified CFD setup to model the startup phase of a Francis turbine while it goes from rest to speed no-load condition. The fluid domain included one distributor sector coupled with one runner passage. The guide vane motion and change in the angular velocity were included in a commercial code with user functions. Comparisons between numerical results and measurements acquired on a full-size turbine showed that most of the flow physics occurring during startup were captured.

  12. Manipulations to reduce simulator-related transient adverse health effects during simulated driving.

    PubMed

    Jäger, M; Gruber, N; Müri, R; Mosimann, U P; Nef, T

    2014-07-01

    User comfort during simulated driving is of key importance, since reduced comfort can confound the experiment and increase dropout rates. A common comfort-affecting factor is simulator-related transient adverse health effect (SHE). In this study, we propose and evaluate methods to adapt a virtual driving scene to reduce SHEs. In contrast to the manufacturer-provided high-sensory conflict scene (high-SCS), we developed a low-sensory conflict scene (low-SCS). Twenty young, healthy participants drove in both the high-SCS and the low-SCS scene for 10 min on two different days (same time of day, randomized order). Before and after driving, participants rated SHEs by completing the Simulator Sickness Questionnaire (SSQ). During driving, several physiological parameters were recorded. After driving in the high-SCS, the SSQ score increased in average by 129.4 (122.9 %, p = 0.002) compared to an increase of 5.0 (3.4 %, p = 0.878) after driving in the low-SCS. In the low-SCS, skin conductance decreased by 13.8 % (p < 0.01) and saccade amplitudes increased by 16.1 % (p < 0.01). Results show that the investigated methods reduce SHEs in a younger population, and the low-SCS is well accepted by the users. We expect that these measures will improve user comfort. PMID:24888755

  13. Numerical simulation on influence of bonding temperature in transient liquid phase bonding

    NASA Astrophysics Data System (ADS)

    Hynes, N. Rajesh Jesudoss; Raja, M. Karthick

    2016-05-01

    In this article, numerical simulation of transient liquid phase bonding of ceramic/metal joint has been carried out by using Finite Element Analysis (FEA) software. To increase the wettability, aluminium sheet was used as an interlayer. Hence, numerical simulation of TLP bonding process is done by varying the bonding temperature. Transient thermal analysis had been carried out for each cases and temperature distribution was predicted by the developed numerical model. From the simulation studies, it is found that the decrease in bonding temperature enhances favourable temperature distribution and eventually improves the joint efficiency of graphite/copper joints.

  14. Mathematical simulation application for research of nonuniform distributed-parameter circuit transients

    NASA Astrophysics Data System (ADS)

    Kuleshova, E. O.; Plyusnin, A. A.; Shandarova, E. B.; Tikhomirova, O. V.

    2016-04-01

    This paper considers the simulation capability of nonuniform distributed-parameter circuit transients by using MatLab Simulink. This approach is capable of determining currents and voltages of nodes for power networks of any configurations and modes. The paper contains results of nonuniform line simulations in idle, short-circuit and load modes.

  15. Transient Reversal of Episome Silencing Precedes VP16-Dependent Transcription during Reactivation of Latent HSV-1 in Neurons

    PubMed Central

    Kim, Ju Youn; Mandarino, Angelo; Chao, Moses V.; Mohr, Ian; Wilson, Angus C.

    2012-01-01

    Herpes simplex virus type-1 (HSV-1) establishes latency in peripheral neurons, creating a permanent source of recurrent infections. The latent genome is assembled into chromatin and lytic cycle genes are silenced. Processes that orchestrate reentry into productive replication (reactivation) remain poorly understood. We have used latently infected cultures of primary superior cervical ganglion (SCG) sympathetic neurons to profile viral gene expression following a defined reactivation stimulus. Lytic genes are transcribed in two distinct phases, differing in their reliance on protein synthesis, viral DNA replication and the essential initiator protein VP16. The first phase does not require viral proteins and has the appearance of a transient, widespread de-repression of the previously silent lytic genes. This allows synthesis of viral regulatory proteins including VP16, which accumulate in the cytoplasm of the host neuron. During the second phase, VP16 and its cellular cofactor HCF-1, which is also predominantly cytoplasmic, concentrate in the nucleus where they assemble an activator complex on viral promoters. The transactivation function supplied by VP16 promotes increased viral lytic gene transcription leading to the onset of genome amplification and the production of infectious viral particles. Thus regulated localization of de novo synthesized VP16 is likely to be a critical determinant of HSV-1 reactivation in sympathetic neurons. PMID:22383875

  16. Characterization and Simulation of Transient Vibrations Using Band Limited Temporal Moments

    DOE PAGESBeta

    Smallwood, David O.

    1994-01-01

    A method is described to characterize shocks (transient time histories) in terms of the Fourier energy spectrum and the temporal moments of the shock passed through a contiguous set of band pass filters. The product model is then used to generate of a random process as simulations that in the mean will have the same energy and moments as the characterization of the transient event.

  17. On the behavior of approaches to simulate reactive transport.

    PubMed

    Saaltink, M W; Carrera, J; Ayora, C

    2001-04-01

    Two families of approaches exist to simulate reactive transport in groundwater: The Direct Substitution Approach (DSA), based on Newton-Raphson and the Picard or Sequential Iteration Approach (SIA). We applied basic versions of both methods to several test cases and compared both computational demands and quality of the solution for varying grid size. Results showed that the behavior of the two approaches is sensitive to both grid size and chemistry. As a general rule, the DSA is more robust than the SIA, in the sense that its convergence is less sensitive to time step size (any approach will converge given a sufficiently small time step). Moreover, the DSA leads to a better simulation of sharp fronts, which can only be reproduced with fine grids after many iterations when the SIA is used. As a consequence, the DSA runs faster than SIA in chemically difficult cases (i.e., highly non-linear and/or very retarded), because the SIA may require very small time steps to converge. On the other hand, the size of the system of equations is much larger for the DSA than for the SIA, so that its CPU time and memory requirements tend to be less favorable with increasing grid size. As a result, the SIA may become faster than the DSA for very large, chemically simple problems. The use of an iterative linear solver for the DSA makes its CPU time less sensitive to grid size. PMID:11285932

  18. Simulation of thermal-transient-induced-pipe-flow stratification using COMMIX-2

    SciTech Connect

    Shah, V.L.; Domanus, H.M.; Miao, C.C.; Schmitt, R.C.; Sha, W.T.

    1982-01-01

    At low-flow (high Richardson number) in a piping system with thermal transient, thermal-buoyancy-induced secondary flows exist. Three-dimensional computer codes are, therefore, necessary to model correctly the non-axisymmetric, thermally stratified flow through a piping system. This paper presents the results of the numerical simulation of thermal-hydraulic behavior in a pipe during a thermal transient. The particular transient considered was the experimental test No. PIPE2, and carried out at the Mixing Components Test Facility (MCTF). The numerical simulation was performed using COMMIX-2. COMMIX-2 is a computer code for steady/unsteady, three-dimensional, two-phase thermal-hydraulic analysis of reactor components under normal and off-normal operating conditions. The results of simulation are compared with the experimental measurements and they are in reasonable agreement with experimental data.

  19. Effects of Estrogen on Platelet Reactivity After Transient Forebrain Ischemia in Rats

    PubMed Central

    Littleton-Kearney, Marguerite T.; Gaines, Jessica M.; Callahan, Kevin P.; Murphy, Stephanie J.; Hurn, Patricia D.

    2009-01-01

    Estrogen’s prothrombotic effects are of increasing concern, particularly in stroke risk and recovery. Using an ischemic rodent model, the authors sought to determine (a) if estrogen replacement increases post-ischemic platelet reactivity, (b) if changes in estrogen status alter intraplatelet endothelial nitric oxide synthase (eNOS) synthesis, and (c) if estrogen-mediated effects on platelets alter cerebral blood flow during reperfusion. Intact (I), ovariectomized (OVX), and OVX + 17β-estradiol (E50) rats were subjected to 30 min of forebrain ischemia and 60 min of reperfusion. Using the platelet activation marker P-selectin, postischemic platelet reactivity was quantified by flow cytometry. In a separate cohort (I, OVX, E50), the authors quantified platelet eNOS by Western blot. Another cohort (OVX, E50) was subjected to ischemia/reperfusion, and cerebral blood flow was determined using the iodoantipyrine technique. Collagen-stimulated platelet P-selectin expression was increased in the OVX rats at 60 min of reperfusion, and this effect was reversed by estrogen treatment. No differences in platelet eNOS expression were detected among groups. Cerebral blood flow at 60 min reperfusion was comparable between the OVX and the E50 rats. The authors conclude that during reperfusion, estrogen deficiency increases postischemic platelet sensitivity to stimuli in estrogen-deficient rats. Estrogen treatment mitigates effects of estrogen loss on platelets, but this early effect is apparently not caused by intraplatelet eNOS depression. Neither estrogen deficiency nor estrogen treatment changes early postischemic regional brain blood flow. In this rodent global cerebral ischemic model, physiologic doses of estrogen are not deleterious to platelet reactivity and may initially reduce postischemic platelet reactivity. PMID:16267375

  20. Transient computer simulation of a CZ crystal growth process

    NASA Astrophysics Data System (ADS)

    Dornberger, E.; von Ammon, W.; Van den Bogaert, N.; Dupret, F.

    1996-09-01

    The use of numerical simulation for improving the bulk growth process is illustrated by means of two sets of investigations. On the one hand, the time dependent heat transfer during CZ silicon growth has been numerically simulated and compared to experiments for an industrial furnace. An excellent agreement between simulation and experiment is observed for both heater power and crucible temperature. On the other hand, 4″, 6″ and 8″ CZ crystals were grown with different heat shields. It has been found that the critical pull rate Vcrit, under which the oxidation induced stacking fault (OSF) ring vanishes in the wafer center, varies with the crystal diameter and the type of heat shield. A calculation of the axial temperature gradient at the solid/liquid interface for each combination reveals that the critical pull rate is proportional to this axial temperature gradient, which, in turn, is a function of the crystal diameter and heat shield. A precise law governing OSF ring formation has been established. In addition, improved processing conditions can be determined by an extensive use of simulation results.

  1. VALIDATION OF TRANSIENT STRUCTURAL DYNAMICS SIMULATIONS: AN EXAMPLE

    SciTech Connect

    J. SCHULTZ; F. HEMEZ; ET AL

    2001-03-01

    The field of computational structural dynamics is on the threshold of revolutionary change. The ever-increasing costs of physical experiments coupled with advances in massively parallel computer architecture are steering the engineering analyst to be more and more reliant on numerical calculations with little to no data available for experimental confirmation. New areas of research in engineering analysis have come about as a result of the changing roles of computations and experiments. Whereas in the past the primary function of physical experiments has been to confirm or ''prove'' the accuracy of a computational simulation, the new environment of engineering is forcing engineers to allocate precious experimental resources differently. Rather than trying to ''prove'' whether a calculation is correct, the focus is on learning how to use experimental data to ''improve'' the accuracy of computational simulations. This process of improving the accuracy of calculations through the use of experimental data is termed ''model validation.'' Model validation emphasizes the need for quantitative techniques of assessing the accuracy of a computational prediction with respect to experimental measurements, taking into account that both the prediction and the measurement have uncertainties associated with them. The ''vugraph norm,'' where one overlays transparencies of simulated data and experimental data in an attempt to show consistency, is no longer an adequate means of demonstrating validity of predictions. To approach this problem, a paradigm from the field of statistical pattern recognition has been adopted [1]. This paradigm generalizes the extraction of corresponding ''features'' from the experimental data and the simulated data, and treats the comparison of these sets of features as a statistical test. The parameters that influence the output of the simulation (such as equation parameters, initial and boundary conditions, etc.) can then be adjusted to minimize the

  2. Transient deformation properties of Zircaloy for LOCA simulation. Final report

    SciTech Connect

    Hann, C. R.; Mohr, C. L.; Busness, K. M.; Olson, N. J.; Reich, F. R.; Stewart, K. B.

    1980-05-01

    This experimental data report is Volume 4 of a series of 5 volumes describing the oxidation and deformation rate behavior of Zircaloy cladding under simulated LOCA conditions. It contains listings of strain versus stress, time, and temperature evaluated from the numerical constitutive relationships and the original data used to develop them. This volume also contains listings of the ramp load, pressure, and temperature test data from both current and previous phases of the series, as well as material describing applications of the data.

  3. Numerical simulation of non-equilibrium transient flow during inhalation

    NASA Astrophysics Data System (ADS)

    Marxen, Olaf; Magin, Thierry

    2012-11-01

    The flow in human upper airways may be laminar, transitional, or turbulent. Breadth-by-breadth and patient-specific variability is expected to have a significant influence on laminar-turbulent transition. The flow path of therapeutic drug aerosols may be strongly affected by the transition-induced unsteady structures. The unsteady Navier-Stokes equations are solved numerically to simulate the flow through a channel-flow geometry representative of an airway segment. In order to trigger transition, small-amplitude disturbances are forced via wall blowing/suction. We perform multiple simulations with varying phase of the forced disturbances. Ensemble averaging then allows to compute mean and RMS values. A time-dependent channel center-line velocity serves to model the change in flow velocity during inhalation. The uncertainty associated with variability during breathing is quantified using non-intrusive stochastic collocation. Simulation results reveal that we have intervals in time and space with quasi-steady equilibrium and with strong non-equilibrium flow. The uncertainty associated with the breathing pattern may strongly affect the occurrence of laminar-turbulent transition, leading to large uncertainties when RMS values are peaking.

  4. Peach Bottom Turbine Trip Simulations with RETRAN Using INER/TPC BWR Transient Analysis Method

    SciTech Connect

    Kao Lainsu; Chiang, Show-Chyuan

    2005-03-15

    The work described in this paper is benchmark calculations of pressurization transient turbine trip tests performed at the Peach Bottom boiling water reactor (BWR). It is part of an overall effort in providing qualification basis for the INER/TPC BWR transient analysis method developed for the Kuosheng and Chinshan plants. The method primarily utilizes an advanced system thermal hydraulics code, RETRAN02/MOD5, for transient safety analyses. Since pressurization transients would result in a strong coupling effect between core neutronic and system thermal hydraulics responses, the INER/TPC method employs the one-dimensional kinetic model in RETRAN with a cross-section data library generated by the Studsvik-CMS code package for the transient calculations. The Peach Bottom Turbine Trip (PBTT) tests, including TT1, TT2, and TT3, have been successfully performed in the plant and assigned as standards commonly for licensing method qualifications for years. It is an essential requirement for licensing purposes to verify integral capabilities and accuracies of the codes and models of the INER/TPC method in simulating such pressurization transients. Specific Peach Bottom plant models, including both neutronics and thermal hydraulics, are developed using modeling approaches and experiences generally adopted in the INER/TPC method. Important model assumptions in RETRAN for the PBTT test simulations are described in this paper. Simulation calculations are performed with best-estimated initial and boundary conditions obtained from plant test measurements. The calculation results presented in this paper demonstrate that the INER/TPC method is capable of calculating accurately the core and system transient behaviors of the tests. Excellent agreement, both in trends and magnitudes between the RETRAN calculation results and the PBTT measurements, shows reliable qualifications of the codes/users/models involved in the method. The RETRAN calculated peak neutron fluxes of the PBTT

  5. Transient simulation of hydropower station with consideration of three-dimensional unsteady flow in turbine

    NASA Astrophysics Data System (ADS)

    Huang, W. D.; Fan, H. G.; Chen, N. X.

    2012-11-01

    To study the interaction between the transient flow in pipe and the unsteady turbulent flow in turbine, a coupled model of the transient flow in the pipe and three-dimensional unsteady flow in the turbine is developed based on the method of characteristics and the fluid governing equation in the accelerated rotational relative coordinate. The load-rejection process under the closing of guide vanes of the hydraulic power plant is simulated by the coupled method, the traditional transient simulation method and traditional three-dimensional unsteady flow calculation method respectively and the results are compared. The pressure, unit flux and rotation speed calculated by three methods show a similar change trend. However, because the elastic water hammer in the pipe and the pressure fluctuation in the turbine have been considered in the coupled method, the increase of pressure at spiral inlet is higher and the pressure fluctuation in turbine is stronger.

  6. Simulation of reactive processes related to biodegradation in aquifers. 1. Structure of the three-dimensional reactive transport model

    NASA Astrophysics Data System (ADS)

    Schäfer, Dirk; Schäfer, Wolfgang; Kinzelbach, Wolfgang

    1998-05-01

    The reactive transport model TBC (transport, biochemistry, and chemistry) numerically solves the equations for reactive transport in three-dimensional saturated groundwater flow. A finite element approximation and a standard Galerkin method are used. Solute transport is coupled to microbially mediated organic carbon degradation. Microbial growth is assumed to follow Monod-type kinetics. Substrate consumption and release of metabolic products is coupled to microbial growth via yield coefficients and stoichiometric relations. Additionally, the effects of microbial activity on selected inorganic chemical species in the aquifer can be considered. TBC allows the user to specify a wide range of possible biochemical and chemical reactions in the input file. This makes TBC a powerful and flexible simulation tool. It was developed to simulate reactive processes related to in situ bioremediation, but further fields of application are laboratory column studies on redox processes coupled to organic carbon degradation, field cases of intrinsic biodegradation, and early diagenetic processes in sediments.

  7. Lunar Dust Chemical, Electrical, and Mechanical Reactivity: Simulation and Characterization

    NASA Technical Reports Server (NTRS)

    VanderWal, Randy L.

    2008-01-01

    Lunar dust is recognized to be a highly reactive material in its native state. Many, if not all Constellation systems will be affected by its adhesion, abrasion, and reactivity. A critical requirement to develop successful strategies for dealing with lunar dust and designing tolerant systems will be to produce similar material for ground-based testing.

  8. Computer simulation of magnetization-controlled shunt reactors for calculating electromagnetic transients in power systems

    SciTech Connect

    Karpov, A. S.

    2013-01-15

    A computer procedure for simulating magnetization-controlled dc shunt reactors is described, which enables the electromagnetic transients in electric power systems to be calculated. It is shown that, by taking technically simple measures in the control system, one can obtain high-speed reactors sufficient for many purposes, and dispense with the use of high-power devices for compensating higher harmonic components.

  9. FORMATION OF TRANSIENT PUFFS FROM CONTAINED LIQUID WASTES IN A ROTARY KILN SIMULATOR

    EPA Science Inventory

    The paper gives results of a study of the generation of transient puffs resulting from the batch incineration of liquid waste into a 73 kW rotary kiln incinerator simulator. Liquid wastes investigated included toluene, methylene chloride, carbon tetrachloride, and No. 5 fuel oil....

  10. Simulation of transient fluid flow in mold region during steel continuous casting

    NASA Astrophysics Data System (ADS)

    Liu, R.; Thomas, B. G.; Sengupta, J.

    2012-07-01

    A system of models has been developed to study transient flow during continuous casting and applied to simulate an event of multiple stopper-rod movements. It includes four sub-models to incorporate different aspects in this transient event. A three-dimensional (3-D) porous-flow model of the nozzle wall calculates the rate argon gas flow into the liquid steel, and the initial mean bubble size is estimated. Transient CFD models simulate multiphase flow of steel and gas bubbles in the Submerged Entry Nozzle (SEN) and mold and have been validated with experimental data from both nail dipping and Sub-meniscus Velocity Control (SVC) measurements. To obtain the transient inlet boundary conditions for the simulation, two semi-empirical models, a stopper-rod-position based model and a metal-level-based model, predict the liquid steel flow rate through the SEN based on recorded plant data. Finally the model system was applied to study the effects of stopper rod movements on SEN/mold flow patterns. Meniscus level fluctuations were calculated using a simple pressure method and compared well with plant measurements. Insights were gained from the simulation results to explain the cause of meniscus level fluctuations and the formation of sliver defects during stopper rod movements.

  11. OCCURRENCE OF TRANSIENT PUFFS IN A ROTARY KILN INCINERATOR SIMULATOR. 2. CONTAINED LIQUID WASTES ON SORBENT

    EPA Science Inventory

    The paper gives results of a study of the generation of transient puffs resulting from the batch incineration of liquid waste into a 73 kW rotary kiln incinerator simulator. The liquid was added onto a sorbent, enclosed in cardboard cylinders that are introduced into the combusti...

  12. Numerical simulation of transient moisture transfer into an electronic enclosure

    NASA Astrophysics Data System (ADS)

    Nasirabadi, P. Shojaee; Jabbari, M.; Hattel, J. H.

    2016-06-01

    Electronic systems are sometimes exposed to harsh environmental conditions of temperature and humidity. Moisture transfer into electronic enclosures and condensation can cause several problems such as corrosion and alteration in thermal stresses. It is therefore essential to study the local climate inside the enclosures to be able to protect the electronic systems. In this work, moisture transfer into a typical electronic enclosure is numerically studied using CFD. In order to reduce the CPU-time and make a way for subsequent factorial design analysis, a simplifying modification is applied in which the real 3D geometry is approximated by a 2D axial symmetry one. The results for 2D and 3D models were compared in order to calibrate the 2D representation. Furthermore, simulation results were compared with experimental data and good agreement was found.

  13. SPECT study of cerebral blood flow reactivity after acetazolamide in patients with transient ischemic attacks

    SciTech Connect

    Chollet, F.; Celsis, P.; Clanet, M.; Guiraud-Chaumeil, B.; Rascol, A.; Marc-Vergnes, J.P.

    1989-04-01

    We investigated 15 patients with one or more transient ischemic attacks (TIAs) in the internal carotid artery territory within the month following the most recent TIA. Cerebral blood flow (CBF) was measured by single-photon emission computed tomography, using intravenous xenon-133 before and after injection of 1 g acetazolamide. Six patients had severe carotid stenosis or occlusion; the other nine patients had no significant carotid lesions. Twenty age-matched volunteers free of neurologic symptoms or history were used as controls. Mean CBF in the sylvian region was not significantly different between patients and controls. Seven patients exhibited a focal hypoperfusion at rest in the symptomatic hemisphere, and their hypoperfused areas were hyporeactive after administration of acetazolamide. Seven other patients exhibited hyporeactive areas after acetazolamide administration while their CBF tomograms at rest were normal. Thus, CBF abnormalities were detected in 14 of the 15 patients. Our findings suggest that CBF measured early after acetazolamide administration could be useful to confirm the clinical diagnosis of TIA. In the nine patients with no significant lesion of the internal carotid artery, the areas of hypoperfusion were small and were probably related to the focal ischemic event. In the six patients with severe lesions of the internal carotid artery, abnormalities were of variable size and intensity but were often large and pronounced. The discrepancy between these two subgroups of patients could be ascribed to the hemodynamic influence of the internal carotid artery lesions. Moreover, our findings may provide some insight into the pathophysiology of TIAs.

  14. Transient simulation in interior flow field of lobe pump

    NASA Astrophysics Data System (ADS)

    Li, Y. B.; Sang, X. H.; Meng, Q. W.; Shen, H.; Jia, K.

    2013-12-01

    The subject of this paper is mainly focused on the development and control of the double folium and trifolium lobe pump profiles by using the principle of involute engagement and use CAD to get an accurate involute profile. We use the standard k-ε turbulence model and PISO algorithm based on CFD software FLUENT. The dynamic mesh and UDF technology is introduced to simulate the interior flow field inside a lobe pump, and the variation of interior flow field under the condition of the lobe rotating is analyzed. We also analyse the influence produced by the difference in lobes, and then reveal which lobe is best. The results show that dynamic variation of the interior flow field is easily obtained by dynamic mesh technology and the distribution of its pressure and velocity. Because of the small gaps existing between the rotors and pump case, the higher pressure area will flow into the lower area though the small gaps which cause the working area keep with higher pressure all the time. Both of the double folium and trifolium are existing the vortex during the rotting time and its position, size and shape changes all the time. The vortexes even disappear in a circle period and there are more vortexes in double folium lobe pump. The velocity and pressure pulsation of trifolium pump are lower than that of the double folium.

  15. Transient Simulation of Accumulating Particle Deposition in Pipe Flow

    NASA Astrophysics Data System (ADS)

    Hewett, James; Sellier, Mathieu

    2015-11-01

    Colloidal particles that deposit in pipe systems can lead to fouling which is an expensive problem in both the geothermal and oil & gas industries. We investigate the gradual accumulation of deposited colloids in pipe flow using numerical simulations. An Euler-Lagrangian approach is employed for modelling the fluid and particle phases. Particle transport to the pipe wall is modelled with Brownian motion and turbulent diffusion. A two-way coupling exists between the fouled material and the pipe flow; the local mass flux of depositing particles is affected by the surrounding fluid in the near-wall region. This coupling is modelled by changing the cells from fluid to solid as the deposited particles exceed each local cell volume. A similar method has been used to model fouling in engine exhaust systems (Paz et al., Heat Transfer Eng., 34(8-9):674-682, 2013). We compare our deposition velocities and deposition profiles with an experiment on silica scaling in turbulent pipe flow (Kokhanenko et al., 19th AFMC, 2014).

  16. One- and two-dimensional STEALTH simulations of fuel-pin transient response. Final report. [BWR; PWR

    SciTech Connect

    Wahi, K.K.

    1980-08-01

    This report presents an assessment of the adaptability of EPRI's one- and two-dimensional STEALTH computer codes to perform transient fuel rod analysis. The ability of the STEALTH code to simulate transient mechanical or thermomechanical loss-of-coolant accident is described. Analytic models of one- and two-dimensional formulations and features included in the two-dimensional simulation are discussed.

  17. Mars atmospheric dynamics as simulated by the NASA AMES General Circulation Model. II - Transient baroclinic eddies

    NASA Astrophysics Data System (ADS)

    Barnes, J. R.; Pollack, J. B.; Haberle, R. M.; Leovy, C. B.; Zurek, R. W.; Lee, H.; Schaeffer, J.

    1993-02-01

    A large set of experiments performed with the NASA Ames Mars General Circulation Model is analyzed to determine the properties, structure, and dynamics of the simulated transient baroclinic eddies. There is strong transient baroclinic eddy activity in the extratropics of the Northern Hemisphere during the northern autumn, winter, and spring seasons. The eddy activity remains strong for very large dust loadings, though it shifts northward. The eastward propagating eddies are characterized by zonal wavenumbers of 1-4 and periods of about 2-10 days. The properties of the GCM baroclinic eddies in the northern extratropics are compared in detail with analogous properties inferred from Viking Lander meteorology observations.

  18. Experiments in sensing transient rotational acceleration cues on a flight simulator

    NASA Technical Reports Server (NTRS)

    Parrish, R. V.

    1979-01-01

    Results are presented for two transient motion sensing experiments which were motivated by the identification of an anomalous roll cue (a 'jerk' attributed to an acceleration spike) in a prior investigation of realistic fighter motion simulation. The experimental results suggest the consideration of several issues for motion washout and challenge current sensory system modeling efforts. Although no sensory modeling effort is made it is argued that such models must incorporate the ability to handle transient inputs of short duration (some of which are less than the accepted latency times for sensing), and must represent separate channels for rotational acceleration and velocity sensing.

  19. Transient difference solutions of the inhomogeneous wave equation - Simulation of the Green's function

    NASA Technical Reports Server (NTRS)

    Baumeister, K. J.

    1983-01-01

    A time-dependent finite difference formulation to the inhomogeneous wave equation is derived for plane wave propagation with harmonic noise sources. The difference equation and boundary conditions are developed along with the techniques to simulate the Dirac delta function associated with a concentrated noise source. Example calculations are presented for the Green's function and distributed noise sources. For the example considered, the desired Fourier transformed acoustic pressures are determined from the transient pressures by use of a ramping function and an integration technique, both of which eliminates the nonharmonic pressure associated with the initial transient.

  20. Numerical simulation of transient inviscid gas flows in a shock tube

    NASA Technical Reports Server (NTRS)

    Yang, J. Y.; Lombard, C. K.; Nagaraj, N.; Bershader, D.

    1985-01-01

    Time-dependent upwind high resolution schemes for solving the Euler equations were developed and applied to simulate 1-D and 2-D transient inviscid gas flows in a shock tube. Using obstacles of different geometries, a series of calculations were carried out to investigate the transient complex shock-wave diffraction phenomena. Shock-wave and objects interactions with shock Mach-number Ms ranging from 2 to 20 were considered. Comparison with analytical and available experimental results indicate good agreement. Display of detailed flow structures including multiple Mach shocks, slip surfaces, and vortex are also given.

  1. Response of standard and high-capacity HEPA filters to simulated tornado and explosive transients

    SciTech Connect

    Gregory, W.S.; Smith, P.R.

    1982-03-01

    An investigation was performed to determine the response of standard and high-capacity high-efficiency particulate air filters to simulated tornado and explosive transients. Most of the tests were directed toward evaluating the structural response of high-capacity filters to explosive transients. Selected tests were performed to evaluate the effects of particulate loading on filtration efficiencies. Also, several of the high-capacity filters were subjected to simulated toronado transients. The results indicate that the upper structural limits of high-capacity filters for explosive loading is 6.89-kPa (1-psi) peak pressure and 100-kPa-ms (14.51-psi-ms) impulse. These limits are below the approximately 13.78-kPa (2-psi) peak pressure loadings found for standard HEPA filters. Tests of high-capacity filters preloaded with aerosol indicated that the structural limits were further degraded by approximately 40%. The filtration efficiencies were degraded to approximately 70% when the filters were subjected to aerosol entrained within the shock pulse. The effect of simulated tornado transients on high-capacity filters resulted in an upper structural limit of 11.02 kPa (1.6 psi) for peak pressure.

  2. Low Dissipative High Order Numerical Simulations of Supersonic Reactive Flows

    NASA Technical Reports Server (NTRS)

    Sjoegreen, B.; Yee, H. C.; Mansour, Nagi (Technical Monitor)

    2001-01-01

    The objective of this paper is to evaluate the performance of a newly developed low dissipative sixth-order spatial and fourth-order temporal scheme for viscous reactive flows interacting with shock waves that contain fine scale flow structures. The accuracy and efficiency of the scheme, and to what degree the scheme can capture the correct physical wave speeds of stiff reactive flows will be included.

  3. Modeling and simulation of interactions of transient ionizing radiation with electronics

    SciTech Connect

    Ishaque, A.N.; Howard, J.W.; Becker, M.; Block, R.C.

    1988-01-01

    Electronic devices frequently are designed to withstand environments in which transient ionizing radiation may be present. Devices so designed must be tested to determine whether they indeed can withstand such radiation. Electron linear accelerators, including Rensselaer Polytechnic Institute's (RPI) Linac, are used for such testing. To understand the interactions that take place, it is desirable to model and simulate the phenomena involved. At RPI, there is an ongoing effort in modeling and simulation to complement and support the experimental program at the Linac. Modeling and simulation at RPI is directed toward predicting the types of radiation effects that occur when transient measurements are made at the RPI Linac. The combination of device and circuit modeling provides both insight and confidence in the merits of the models developed.

  4. Enhancing the ABAQUS thermomechanics code to simulate multipellet steady and transient LWR fuel rod behavior

    NASA Astrophysics Data System (ADS)

    Williamson, R. L.

    2011-08-01

    A powerful multidimensional fuels performance analysis capability, applicable to both steady and transient fuel behavior, is developed based on enhancements to the commercially available ABAQUS general-purpose thermomechanics code. Enhanced capabilities are described, including: UO 2 temperature and burnup dependent thermal properties, solid and gaseous fission product swelling, fuel densification, fission gas release, cladding thermal and irradiation creep, cladding irradiation growth, gap heat transfer, and gap/plenum gas behavior during irradiation. This new capability is demonstrated using a 2D axisymmetric analysis of the upper section of a simplified multipellet fuel rod, during both steady and transient operation. Comparisons are made between discrete and smeared-pellet simulations. Computational results demonstrate the importance of a multidimensional, multipellet, fully-coupled thermomechanical approach. Interestingly, many of the inherent deficiencies in existing fuel performance codes (e.g., 1D thermomechanics, loose thermomechanical coupling, separate steady and transient analysis, cumbersome pre- and post-processing) are, in fact, ABAQUS strengths.

  5. Comparison of the Accuracy and Speed of Transient Mobile A/C System Simulation Models: Preprint

    SciTech Connect

    Kiss, T.; Lustbader, J.

    2014-03-01

    The operation of air conditioning (A/C) systems is a significant contributor to the total amount of fuel used by light- and heavy-duty vehicles. Therefore, continued improvement of the efficiency of these mobile A/C systems is important. Numerical simulation has been used to reduce the system development time and to improve the electronic controls, but numerical models that include highly detailed physics run slower than desired for carrying out vehicle-focused drive cycle-based system optimization. Therefore, faster models are needed even if some accuracy is sacrificed. In this study, a validated model with highly detailed physics, the 'Fully-Detailed' model, and two models with different levels of simplification, the 'Quasi-Transient' and the 'Mapped- Component' models, are compared. The Quasi-Transient model applies some simplifications compared to the Fully-Detailed model to allow faster model execution speeds. The Mapped-Component model is similar to the Quasi-Transient model except instead of detailed flow and heat transfer calculations in the heat exchangers, it uses lookup tables created with the Quasi-Transient model. All three models are set up to represent the same physical A/C system and the same electronic controls. Speed and results of the three model versions are compared for steady state and transient operation. Steady state simulated data are also compared to measured data. The results show that the Quasi-Transient and Mapped-Component models ran much faster than the Fully-Detailed model, on the order of 10- and 100-fold, respectively. They also adequately approach the results of the Fully-Detailed model for steady-state operation, and for drive cycle-based efficiency predictions

  6. Transient simulation of global changes of the hydrological cycle during the last deglaciation (Invited)

    NASA Astrophysics Data System (ADS)

    He, F.; Shakun, J. D.; Clark, P. U.

    2013-12-01

    The future changes of the hydrological cycle caused by the anthropogenic carbon emission have great impact on regional water management, national food security and global health. The IPCC AR4 report concluded that it is very likely that the frequency of heavy rainfall will increase over most of the land area, while area affected by drought will likely increase as well. However, the level of the scientific understanding of the hydrological changes is hindered by the short instrumental records and the inherent delay of the response of climate system to greenhouse gas forcing. The last deglaciation witnessed the last natural global warming and represents the unique opportunity to overcome the above challenges when carbon dioxide concentrations rose from 185 ppm to 260 ppm over the approximately 10,000 years. Clark et al. [2012, PNAS] has compiled the changes of the global hydrological cycle during the last deglaciation with 39 high-resolution precipitation proxies over the land area. Here we compare the transient simulation of the last deglaciation in fully coupled Community Climate System Model version 3 (CCSM3) with the reconstructed hydrological changes to check whether the current climate models used to predict the future is capable of reproducing the evolution of global hydrological cycle in the past. Over Greenland, the transient simulation reproduces the abrupt increase of precipitation during the Bølling and the reduction of precipitation during the Younger Dryas (YD). The transient simulation also reproduces the global impacts of these abrupt climate events. In the Arabian Sea, the transient simulation produces the decrease of precipitation during the Oldest Dryas (OD) and YD, and the increase of precipitation during the Bølling. In South America, the transient simulation reproduces the meridional shifts of the ITCZ, with increase of precipitation over Brazil and Bolivia during the OD and YD and decrease of precipitation during the Bølling. The transient

  7. Transient Influx of Nickel in Root Mitochondria Modulates Organic Acid and Reactive Oxygen Species Production in Nickel Hyperaccumulator Alyssum murale*

    PubMed Central

    Agrawal, Bhavana; Czymmek, Kirk J.; Sparks, Donald L.; Bais, Harsh P.

    2013-01-01

    Mitochondria are important targets of metal toxicity and are also vital for maintaining metal homeostasis. Here, we examined the potential role of mitochondria in homeostasis of nickel in the roots of nickel hyperaccumulator plant Alyssum murale. We evaluated the biochemical basis of nickel tolerance by comparing the role of mitochondria in closely related nickel hyperaccumulator A. murale and non-accumulator Alyssum montanum. Evidence is presented for the rapid and transient influx of nickel in root mitochondria of nickel hyperaccumulator A. murale. In an early response to nickel treatment, substantial nickel influx was observed in mitochondria prior to sequestration in vacuoles in the roots of hyperaccumulator A. murale compared with non-accumulator A. montanum. In addition, the mitochondrial Krebs cycle was modulated to increase synthesis of malic acid and citric acid involvement in nickel hyperaccumulation. Furthermore, malic acid, which is reported to form a complex with nickel in hyperaccumulators, was also found to reduce the reactive oxygen species generation induced by nickel. We propose that the interaction of nickel with mitochondria is imperative in the early steps of nickel uptake in nickel hyperaccumulator plants. Initial uptake of nickel in roots results in biochemical responses in the root mitochondria indicating its vital role in homeostasis of nickel ions in hyperaccumulation. PMID:23322782

  8. Fluid-solid coupled simulation of the ignition transient of solid rocket motor

    NASA Astrophysics Data System (ADS)

    Li, Qiang; Liu, Peijin; He, Guoqiang

    2015-05-01

    The first period of the solid rocket motor operation is the ignition transient, which involves complex processes and, according to chronological sequence, can be divided into several stages, namely, igniter jet injection, propellant heating and ignition, flame spreading, chamber pressurization and solid propellant deformation. The ignition transient should be comprehensively analyzed because it significantly influences the overall performance of the solid rocket motor. A numerical approach is presented in this paper for simulating the fluid-solid interaction problems in the ignition transient of the solid rocket motor. In the proposed procedure, the time-dependent numerical solutions of the governing equations of internal compressible fluid flow are loosely coupled with those of the geometrical nonlinearity problems to determine the propellant mechanical response and deformation. The well-known Zeldovich-Novozhilov model was employed to model propellant ignition and combustion. The fluid-solid coupling interface data interpolation scheme and coupling instance for different computational agents were also reported. Finally, numerical validation was performed, and the proposed approach was applied to the ignition transient of one laboratory-scale solid rocket motor. For the application, the internal ballistics were obtained from the ground hot firing test, and comparisons were made. Results show that the integrated framework allows us to perform coupled simulations of the propellant ignition, strong unsteady internal fluid flow, and propellant mechanical response in SRMs with satisfactory stability and efficiency and presents a reliable and accurate solution to complex multi-physics problems.

  9. Large Eddy Simulation of Transient Flow, Solidification, and Particle Transport Processes in Continuous-Casting Mold

    NASA Astrophysics Data System (ADS)

    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.

  10. Large Eddy Simulations of Double-Ruler Electromagnetic Field Effect on Transient Flow During Continuous Casting

    NASA Astrophysics Data System (ADS)

    Singh, Ramnik; Thomas, Brian G.; Vanka, Surya P.

    2014-06-01

    Transient flow during nominally steady conditions is responsible for many intermittent defects during the continuous casting of steel. The double-ruler electromagnetic field configuration, or "FC-Mold EMBr," is popular in commercial slab casting as it provides independent control of the applied static field near the jet and free surface regions of the mold. In the current study, transient flow in a typical commercial caster is simulated in the absence and in the presence of a double-ruler magnetic field, with rulers of equal strengths. Large eddy simulations with the in-house code CU-FLOW resolve the important transient behavior, using grids of over five million cells with a fast parallel solver. In the absence of a magnetic field, a double-roll pattern is observed, with transient unbalanced behavior, high surface velocities (~0.5 m/s), surface vortex formation, and very large surface-level fluctuations (~±12 mm). Applying the magnetic field suppresses the unbalanced behavior, producing a more complex mold flow pattern, but with much lower surface velocities (~0.1 m/s), and a flat surface level with small level fluctuations (<±1 mm). Nail board measurements taken at this commercial caster, in the absence of the field, matched reasonably well with the calculated results, both quantitatively and qualitatively.

  11. Transient simulation of last deglaciation with a new mechanism for Bolling-Allerod warming.

    PubMed

    Liu, Z; Otto-Bliesner, B L; He, F; Brady, E C; Tomas, R; Clark, P U; Carlson, A E; Lynch-Stieglitz, J; Curry, W; Brook, E; Erickson, D; Jacob, R; Kutzbach, J; Cheng, J

    2009-07-17

    We conducted the first synchronously coupled atmosphere-ocean general circulation model simulation from the Last Glacial Maximum to the Bølling-Allerød (BA) warming. Our model reproduces several major features of the deglacial climate evolution, suggesting a good agreement in climate sensitivity between the model and observations. In particular, our model simulates the abrupt BA warming as a transient response of the Atlantic meridional overturning circulation (AMOC) to a sudden termination of freshwater discharge to the North Atlantic before the BA. In contrast to previous mechanisms that invoke AMOC multiple equilibrium and Southern Hemisphere climate forcing, we propose that the BA transition is caused by the superposition of climatic responses to the transient CO(2) forcing, the AMOC recovery from Heinrich Event 1, and an AMOC overshoot. PMID:19608916

  12. Transient thermal simulation of uncooled microbolometer detectors and their performance analysis

    NASA Astrophysics Data System (ADS)

    Zhang, Junju; Sun, Lianjun; Chang, Benkang; Qian, Yunsheng; Qiu, Yafeng; Tian, Si

    2007-07-01

    Recent advances in MEMS and focal plane array (FPA) technologies have led to the development of manufacturing microbolometers monolithically on a readout integrated circuit (ROIC). Since the response of microbolometer detectors depends on the modification of temperature in micromachined bridge structures, it is useful to model and simulate thermally the corresponding structures in order to predict their performance parameters. In this work, finite element methods are performed to simulate the transient temperature field of thermistor films of microbolometer detectors. The varisized supporting legs' impacts on the performance of detectors are discussed and the transient response for three microbolometer configurations was investigated. At the same time, variation of the operation temperature's impacts on total noise, noise equivalent to temperature difference (NETD) and detectivity (D*) are also discussed in details. These performance analyses are helpful for optimum design of microbolometer infrared detectors' structure and rational choice of operation temperature of infrared focal plane arrays.

  13. Transient Simulation of Last Deglaciation with a New Mechanism for B lling-Aller d Warming

    SciTech Connect

    Erickson, David J

    2009-01-01

    We conducted the first synchronously coupled atmosphere-ocean general circulation model simulation from the Last Glacial Maximum to the Boelling-Alleroed (BA) warming. Our model reproduces several major features of the deglacial climate evolution, suggesting a good agreement in climate sensitivity between the model and observations. In particular, our model simulates the abrupt BA warming as a transient response of the Atlantic meridional overturning circulation (AMOC) to a sudden termination of freshwater discharge to the North Atlantic before the BA. In contrast to previous mechanisms that invoke AMOC multiple equilibrium and Southern Hemisphere climate forcing, we propose that the BA transition is caused by the superposition of climatic responses to the transient CO{sub 2} forcing, the AMOC recovery from Heinrich Event 1, and an AMOC overshoot.

  14. Rotor dynamic state and parameter identification from simulated forward flight transients, part 1

    NASA Technical Reports Server (NTRS)

    Hohenemser, K. H.; Banerjee, D.; Yin, S. K.

    1976-01-01

    State and parameter identifications from simulated forward flight blade flapping measurements are presented. The transients were excited by progressing cyclic pitch stirring or by hub stirring with constant stirring acceleration. Rotor dynamic inflow models of varying degree of sophistication were used from a one parameter inflow model (equivalent Lock number) to an eight parameter inflow model. The maximum likelihood method with assumed fixed measurement error covariance matrix was applied. The rotor system equations for both fixed hub and tilting hub are given. The identified models were verified by comparing true responses with predicted responses. An optimum utilization of the simulated measurement data can be defined. From the numerical results it can be anticipated that brief periods of either accelerated cyclic pitch stirring or of hub stirring are sufficient to extract with adequate accuracy up to 8 rotor dynamic inflow parameters plus the blade Lock number from the transients.

  15. Waterhammer Transient Simulation and Model Anchoring for the Robotic Lunar Lander Propulsion System

    NASA Technical Reports Server (NTRS)

    Stein, William B.; Trinh, Huu P.; Reynolds, Michael E.; Sharp, David J.

    2011-01-01

    Waterhammer transients have the potential to adversely impact propulsion system design if not properly addressed. Waterhammer can potentially lead to system plumbing, and component damage. Multi-thruster propulsion systems also develop constructive/destructive wave interference which becomes difficult to predict without detailed models. Therefore, it is important to sufficiently characterize propulsion system waterhammer in order to develop a robust design with minimal impact to other systems. A risk reduction activity was performed at Marshall Space Flight Center to develop a tool for estimating waterhammer through the use of anchored simulation for the Robotic Lunar Lander (RLL) propulsion system design. Testing was performed to simulate waterhammer surges due to rapid valve closure and consisted of twenty-two series of waterhammer tests, resulting in more than 300 valve actuations. These tests were performed using different valve actuation schemes and three system pressures. Data from the valve characterization tests were used to anchor the models that employed MSCSoftware.EASY5 v.2010 to model transient fluid phenomena by using transient forms of mass and energy conservation. The anchoring process was performed by comparing initial model results to experimental data and then iterating the model input to match the simulation results with the experimental data. The models provide good correlation with experimental results, supporting the use of EASY5 as a tool to model fluid transients and provide a baseline for future RLL system modeling. This paper addresses tasks performed during the waterhammer risk reduction activity for the RLL propulsion system. The problem of waterhammer simulation anchoring as applied to the RLL system is discussed with results from the corresponding experimental valve tests. Important factors for waterhammer mitigation are discussed along with potential design impacts to the RLL propulsion system.

  16. An Introduction to Transient Engine Applications Using the Numerical Propulsion System Simulation (NPSS) and MATLAB

    NASA Technical Reports Server (NTRS)

    Chin, Jeffrey C.; Csank, Jeffrey T.; Haller, William J.; Seidel, Jonathan A.

    2016-01-01

    This document outlines methodologies designed to improve the interface between the Numerical Propulsion System Simulation framework and various control and dynamic analyses developed in the Matlab and Simulink environment. Although NPSS is most commonly used for steady-state modeling, this paper is intended to supplement the relatively sparse documentation on it's transient analysis functionality. Matlab has become an extremely popular engineering environment, and better methodologies are necessary to develop tools that leverage the benefits of these disparate frameworks. Transient analysis is not a new feature of the Numerical Propulsion System Simulation (NPSS), but transient considerations are becoming more pertinent as multidisciplinary trade-offs begin to play a larger role in advanced engine designs. This paper serves to supplement the relatively sparse documentation on transient modeling and cover the budding convergence between NPSS and Matlab based modeling toolsets. The following sections explore various design patterns to rapidly develop transient models. Each approach starts with a base model built with NPSS, and assumes the reader already has a basic understanding of how to construct a steady-state model. The second half of the paper focuses on further enhancements required to subsequently interface NPSS with Matlab codes. The first method being the simplest and most straightforward but performance constrained, and the last being the most abstract. These methods aren't mutually exclusive and the specific implementation details could vary greatly based on the designer's discretion. Basic recommendations are provided to organize model logic in a format most easily amenable to integration with existing Matlab control toolsets.

  17. Analog-digital simulation of transient-induced logic errors and upset susceptibility of an advanced control system

    NASA Technical Reports Server (NTRS)

    Carreno, Victor A.; Choi, G.; Iyer, R. K.

    1990-01-01

    A simulation study is described which predicts the susceptibility of an advanced control system to electrical transients resulting in logic errors, latched errors, error propagation, and digital upset. The system is based on a custom-designed microprocessor and it incorporates fault-tolerant techniques. The system under test and the method to perform the transient injection experiment are described. Results for 2100 transient injections are analyzed and classified according to charge level, type of error, and location of injection.

  18. Importance of thermal nonequilibrium considerations for the simulation of nuclear reactor LOCA transients. [PWR

    SciTech Connect

    Fischer, S.R.; Nelson, R.A.; Sullivan, L.H.

    1980-01-01

    The purpose of this paper is to show the importance of considering thermal nonequilibrium effects in computer simulations of the refill and reflood portions of pressurized water reactor (PWR) loss-of-coolnat accident (LOCA) transients. Although RELAP4 assumes thermodynamic equilibrium between phases, models that account for the nonequilibrium phenomena associated with the mixing of subcooled emergency cooling water with steam and the superheating of vapor in the presence of liquid droplets have recently been incorporated into the code. Code calculated results, both with and without these new models, have been compared with experimental test data to assess the importance of including thermal nonequilibrium phenomena in computer code simulations.

  19. Reactive Oxygen Species Generation by Lunar Simulants in Simulated Lung Fluid

    NASA Astrophysics Data System (ADS)

    Schoonen, M. A.; Kaur, J.; Rickman, D.

    2015-12-01

    The current interest in human exploration of the Moon and other airless planetary bodies has rekindled research into the harmful effects of Lunar dust on human health. Our team has evaluated the spontaneous formation of Reactive Oxygen Species (ROS; hydroxyl radicals, superoxide, and hydrogen peroxide) of a suite of lunar simulants when dispersed in deionized water. Of these species, hydroxyl radical reacts almost immediately with any biomolecule leading to oxidative damage. Sustained production of OH radical as a result of mineral exposure can initiate or enhance disease. The results in deionized water indicate that mechanical stress and the absence of molecular oxygen and water, important environmental characteristics of the lunar environment, can lead to enhanced production of ROS in general. On the basis of the results with deionized water, a few of the simulants were selected for additional studies to evaluate the formation of hydrogen peroxide, a precursor of hydroxyl radical in Simulated Lung Fluid. These simulants dispersed in deionized water typically produce a maximum in H2O2 within 10 to 40 minutes. However, experiments in SLF show a slow steady increase in H2O2 concentration that has been documented to continue for as long as 7 hours. Control experiments with one simulant demonstrate that the rise in H2O2 depends on the availability of dissolved O2. We speculate that this continuous rise in oxygenated SLF might be a result of metal ion-mediated oxidation of organic components, such as glycine in SLF. Ion-mediated oxidation essentially allows dissolved molecular oxygen to react with dissolved organic compounds by forming a metal-organic complex. Results of separate experiments with dissolved Fe, Ni, and Cu and speciation calculations support this notion.

  20. Heterogeneous reactive transport under unsaturated transient conditions characterized by 3D electrical resistivity tomography and advanced lysimeter methods

    NASA Astrophysics Data System (ADS)

    Wehrer, Markus; Slater, Lee

    2015-04-01

    Our ability to predict flow and transport processes in the unsaturated critical zone is considerably limited by two characteristics: heterogeneity of flow and transience of boundary conditions. The causes of heterogeneous flow and transport are fairly well understood, yet the characterization and quantification of such processes in natural profiles remains challenging. This is due to current methods of observation, such as staining and isotope tracers, being unable to observe multiple events on the same profile and offering limited spatial information. In our study we demonstrate an approach to characterize preferential flow and transport processes applying a combination of geoelectrical methods and advanced lysimeter techniques. On an agricultural soil profile, which was transferred undisturbed into a lysimeter container, we systematically applied a variety of input flow boundary conditions, resembling natural precipitation events. We measured breakthroughs of a conservative tracer and of nitrate, originating from the application of a slow release fertilizer and serving as a reactive tracer. Flow and transport in the soil column were observed using electrical resistivity tomography (ERT), tensiometers, water content probes and a multicompartment suction plate (MSP). These techniques allowed a direct validation of water content dynamics and tracer breakthrough under transient boundary conditions characterized noninvasively by ERT. We were able to image the advancing infiltration front and the advancing front of tracer and nitrate using time lapse ERT. Water content changes associated with the advancing infiltration front dominated over pore fluid conductivity changes during short term precipitation events. Conversely, long-term displacement of the solute fronts was monitored during periods of constant water content in between infiltration events. We observed preferential flow phenomena through ERT and through the MSP, which agreed in general terms. The preferential

  1. A parallel algorithm for transient solid dynamics simulations with contact detection

    SciTech Connect

    Attaway, S.; Hendrickson, B.; Plimpton, S.; Gardner, D.; Vaughan, C.; Heinstein, M.; Peery, J.

    1996-06-01

    Solid dynamics simulations with Lagrangian finite elements are used to model a wide variety of problems, such as the calculation of impact damage to shipping containers for nuclear waste and the analysis of vehicular crashes. Using parallel computers for these simulations has been hindered by the difficulty of searching efficiently for material surface contacts in parallel. A new parallel algorithm for calculation of arbitrary material contacts in finite element simulations has been developed and implemented in the PRONTO3D transient solid dynamics code. This paper will explore some of the issues involved in developing efficient, portable, parallel finite element models for nonlinear transient solid dynamics simulations. The contact-detection problem poses interesting challenges for efficient implementation of a solid dynamics simulation on a parallel computer. The finite element mesh is typically partitioned so that each processor owns a localized region of the finite element mesh. This mesh partitioning is optimal for the finite element portion of the calculation since each processor must communicate only with the few connected neighboring processors that share boundaries with the decomposed mesh. However, contacts can occur between surfaces that may be owned by any two arbitrary processors. Hence, a global search across all processors is required at every time step to search for these contacts. Load-imbalance can become a problem since the finite element decomposition divides the volumetric mesh evenly across processors but typically leaves the surface elements unevenly distributed. In practice, these complications have been limiting factors in the performance and scalability of transient solid dynamics on massively parallel computers. In this paper the authors present a new parallel algorithm for contact detection that overcomes many of these limitations.

  2. Transient dynamics simulations: Parallel algorithms for contact detection and smoothed particle hydrodynamics

    SciTech Connect

    Hendrickson, B.; Plimpton, S.; Attaway, S.; Swegle, J.

    1996-09-01

    Transient dynamics simulations are commonly used to model phenomena such as car crashes, underwater explosions, and the response of shipping containers to high-speed impacts. Physical objects in such a simulation are typically represented by Lagrangian meshes because the meshes can move and deform with the objects as they undergo stress. Fluids (gasoline, water) or fluid-like materials (earth) in the simulation can be modeled using the techniques of smoothed particle hydrodynamics. Implementing a hybrid mesh/particle model on a massively parallel computer poses several difficult challenges. One challenge is to simultaneously parallelize and load-balance both the mesh and particle portions of the computation. A second challenge is to efficiently detect the contacts that occur within the deforming mesh and between mesh elements and particles as the simulation proceeds. These contacts impart forces to the mesh elements and particles which must be computed at each timestep to accurately capture the physics of interest. In this paper we describe new parallel algorithms for smoothed particle hydrodynamics and contact detection which turn out to have several key features in common. Additionally, we describe how to join the new algorithms with traditional parallel finite element techniques to create an integrated particle/mesh transient dynamics simulation. Our approach to this problem differs from previous work in that we use three different parallel decompositions, a static one for the finite element analysis and dynamic ones for particles and for contact detection. We have implemented our ideas in a parallel version of the transient dynamics code PRONTO-3D and present results for the code running on a large Intel Paragon.

  3. Transient reactive papulotranslucent acrokeratoderma in a 50-year-old woman: case report and review of the literature.

    PubMed

    Adişen, Esra; Karaca, Fulya; Gürer, Mehmet Ali

    2008-01-01

    A 50-year-old woman who presented with intermittent symmetric edema and wrinkling of the palms after soaking in water was found to have transient reactive papulotranslucent acrokeratoderma (TRPA). This is the oldest patient ever reported to have this condition. The patient was advised to avoid water exposure as much as possible and to wear gloves. Topical treatment with 5% salicylic acid in Vaseline also provided some relief. TRPA presents with translucent, white, confluent papules that become evident on the palms after 3-5 minutes' exposure to water (the so-called 'hand-in-the-bucket' sign) and resolve within a short time after drying. It is a rare disorder with fewer than 40 cases having been reported in the world literature. The disease is seen mostly in female patients, with ages ranging from 6 to 44 years prior to our case in a 50-year-old woman. The most common histologic findings are hyperkeratosis and dilated eccrine ostia. The etiopathogenesis of the disease remains unknown but a transitory structural or functional alteration of components of the stratum corneum or aberration of the sweat duct have been considered. TRPA has been reported in patients with cystic fibrosis and more recently, in patients taking selective cyclo-oxygenase-2 inhibitors. Therefore, the pathogenesis of the condition appears to be related to increased water absorption as a result of an increased epidermal sodium level. Treatment with barrier creams such as hydrophilic petrolatum, glycerin emollients, 5-20% salicylic acid in Vaseline, 10% urea cream, and 12% ammonium lactate cream have been reported. Cases with associated hyperhidrosis respond well to aluminum chloride-containing products. PMID:18973409

  4. Unstructured grid methods for the simulation of 3D transient flows

    NASA Technical Reports Server (NTRS)

    Morgan, K.; Peraire, J.; Peiro, J.

    1994-01-01

    A description of the research work undertaken under NASA Research Grant NAGW-2962 has been given. Basic algorithmic development work, undertaken for the simulation of steady three dimensional inviscid flow, has been used as the basis for the construction of a procedure for the simulation of truly transient flows in three dimensions. To produce a viable procedure for implementation on the current generation of computers, moving boundary components are simulated by fixed boundaries plus a suitably modified boundary condition. Computational efficiency is increased by the use of an implicit time stepping scheme in which the equation system is solved by explicit multistage time stepping with multigrid acceleration. The viability of the proposed approach has been demonstrated by considering the application of the procedure to simulation of a transonic flow over an oscillating ONERA M6 wing.

  5. Reactivity-controlled compression ignition drive cycle emissions and fuel economy estimations using vehicle system simulations

    DOE PAGESBeta

    Curran, Scott J.; Gao, Zhiming; Wagner, Robert M.

    2014-12-22

    In-cylinder blending of gasoline and diesel to achieve reactivity-controlled compression ignition has been shown to reduce NOX and soot emissions while maintaining or improving brake thermal efficiency as compared with conventional diesel combustion. The reactivity-controlled compression ignition concept has an advantage over many advanced combustion strategies in that the fuel reactivity can be tailored to the engine speed and load, allowing stable low-temperature combustion to be extended over more of the light-duty drive cycle load range. In this paper, a multi-mode reactivity-controlled compression ignition strategy is employed where the engine switches from reactivity-controlled compression ignition to conventional diesel combustion whenmore » speed and load demand are outside of the experimentally determined reactivity-controlled compression ignition range. The potential for reactivity-controlled compression ignition to reduce drive cycle fuel economy and emissions is not clearly understood and is explored here by simulating the fuel economy and emissions for a multi-mode reactivity-controlled compression ignition–enabled vehicle operating over a variety of US drive cycles using experimental engine maps for multi-mode reactivity-controlled compression ignition, conventional diesel combustion, and a 2009 port-fuel injected gasoline engine. Drive cycle simulations are completed assuming a conventional mid-size passenger vehicle with an automatic transmission. Multi-mode reactivity-controlled compression ignition fuel economy simulation results are compared with the same vehicle powered by a representative 2009 port-fuel injected gasoline engine over multiple drive cycles. Finally, engine-out drive cycle emissions are compared with conventional diesel combustion, and observations regarding relative gasoline and diesel tank sizes needed for the various drive cycles are also summarized.« less

  6. Reactivity-controlled compression ignition drive cycle emissions and fuel economy estimations using vehicle system simulations

    SciTech Connect

    Curran, Scott J.; Gao, Zhiming; Wagner, Robert M.

    2014-12-22

    In-cylinder blending of gasoline and diesel to achieve reactivity-controlled compression ignition has been shown to reduce NOX and soot emissions while maintaining or improving brake thermal efficiency as compared with conventional diesel combustion. The reactivity-controlled compression ignition concept has an advantage over many advanced combustion strategies in that the fuel reactivity can be tailored to the engine speed and load, allowing stable low-temperature combustion to be extended over more of the light-duty drive cycle load range. In this paper, a multi-mode reactivity-controlled compression ignition strategy is employed where the engine switches from reactivity-controlled compression ignition to conventional diesel combustion when speed and load demand are outside of the experimentally determined reactivity-controlled compression ignition range. The potential for reactivity-controlled compression ignition to reduce drive cycle fuel economy and emissions is not clearly understood and is explored here by simulating the fuel economy and emissions for a multi-mode reactivity-controlled compression ignition–enabled vehicle operating over a variety of US drive cycles using experimental engine maps for multi-mode reactivity-controlled compression ignition, conventional diesel combustion, and a 2009 port-fuel injected gasoline engine. Drive cycle simulations are completed assuming a conventional mid-size passenger vehicle with an automatic transmission. Multi-mode reactivity-controlled compression ignition fuel economy simulation results are compared with the same vehicle powered by a representative 2009 port-fuel injected gasoline engine over multiple drive cycles. Finally, engine-out drive cycle emissions are compared with conventional diesel combustion, and observations regarding relative gasoline and diesel tank sizes needed for the various drive cycles are also summarized.

  7. On the start-up transient simulation of a turbo fuel cell system

    NASA Astrophysics Data System (ADS)

    Lin, Po-Hsu; Hong, Che-Wun

    The start-up transient behavior is an important issue in a turbo fuel cell system design. This paper developed a general dynamic model of the hybrid fuel cell/micro-gas turbine (MGT) system to investigate the transient behavior during cold start. The unsteady flow process through components of the turbo fuel cell system, which includes a solid oxide fuel cell (SOFC) stack, an afterburner, a turbo generator and heat exchangers, was modeled using a filling-and-emptying approach. Each major component was treated as a function block in the coded model. Computer simulations were performed on a Matlab/Simulink platform based on the block-diagram concept. The main focus of this study is on the start-up transient behavior of a basic turbo fuel cell system. The simulation results show that the start-up time for the example turbo fuel cell system (200 kW SOFC plus 50 kW MGT) can be up to about a few hours. Preliminary parametric investigations with different operating conditions show that the start-up duration can be reduced to less than 1 h.

  8. Reactively and Anticipatory Behaving Agents for Artificial Life Simulations

    NASA Astrophysics Data System (ADS)

    Kohout, Karel; Nahodil, Pavel

    2010-11-01

    Reactive behavior is still considered and the exact opposite for the anticipatory one. Despite the advances on the field of anticipation there are little thoughts on relation with the reactive behavior, the similarities and where the boundary is. In this article we will present our viewpoint and we will try to show that reactive and anticipatory behavior can be combined. This is the basic ground of our unified theory for anticipatory behavior architecture. We still miss such compact theory, which would integrate multiple aspects of anticipation. My multi-level anticipatory behavior approach is based on the current understanding of anticipation from both the artificial intelligence and biology point of view. As part of the explanation we will also elaborate on the topic of weak and strong artificial life. Anticipation is not matter of a single mechanism in a living organism. It was noted already that it happens on many different levels even in the very simple creatures. What we consider to be important for our work and what is our original though is that it happens even without voluntary control. We believe that this is novelty though for the anticipation theory. Naturally research of anticipation was in the beginning of this decade focused on the anticipatory principles bringing advances on the field itself. This allowed us to build on those, look at them from higher perspective, and use not one but multiple levels of anticipation in a creature design. This presents second original though and that is composition of the agent architecture that has anticipation built in almost every function. In this article we will focus only on first two levels within the 8-factor anticipation framework. We will introduce them as defined categories of anticipation and describe them from theory and implementation algorithm point of view. We will also present an experiment conducted, however this experiment serves more as explanatory example. These first two levels may seem trivial

  9. Response of centrifugal blowers to simulated tornado transients, July-September 1981

    SciTech Connect

    Idar, E S; Gregory, W S; Martin, R A; Littleton, P E

    1982-03-01

    During this quarter, quasi-steady and dynamic testing of the 24-in. centrifugal blower was completed using the blowdown facility located at New Mexico State University. The data were obtained using a new digital data-acquisition system. Software was developed at the Los Alamos National Laboratory to reduce the dynamic test data and create computer-generated movies showing the dynamic performance of the blower under simulated tornado transient pressure conditions relative to its quasi-steady-state performance. Currently, quadrant-four (outrunning flow) data have been reduced for the most severe and a less severe tornado pressure transient. The results indicate that both the quasi-steady and dynamic blower performance are very similar. Some hysteresis in the dynamic performance occurs because of rotational inertia effects in the blower rotor and drive system. Currently quadrant-two (backflow) data are being transferred to the LTSS computer system at Los Alamos and will be reduced shortly.

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

    NASA Astrophysics Data System (ADS)

    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

  11. Simulations of the transient flow generated from a started flat plate

    NASA Astrophysics Data System (ADS)

    Wang, Leqin; Ma, Xudan; Li, Zhifeng; Wu, Peng; Wu, Dazhuan

    2012-11-01

    Transient operations are commonly founded in fluid machineries such as the starting, stopping, and variations of rotor speeds, etc. Flow generated from a started flat plate is of fundamental importance. Experiments have been done to observe the flow evolution in current researches. And in order to explore the flow in more detailed scale, some vortex methods with high resolution and other numerical methods were developed to solve various related problems by some researchers. But the promotion of vortex method to engineering application is rare due to its complexity and difficulty in specifying the boundary conditions. In order to build up a method of numerical study for such problems, a simplified model is built up with a flat plate. The development of two-dimensional viscous incompressible flow generated from an impulsively started and uniformly accelerated infinitesimally thin flat plate is simulated numerically. A dynamic mesh(DM) method based on the spring analogue and local remeshing is applied to realize the mesh motion caused by the started plate. Researches show that the mesh quality will decline under large grid shear force during the updating process. To conquer this problem, a region near the plate is separated to guarantee the mesh quality at location of interest which is the innovation of the present paper. All computations at least cover a period during which the plate translates 6 times its length. The simulated instantaneous velocity profiles, flow structures and drag coefficients under several Reynolds numbers (20⩽ Re⩽126) and accelerations (20 m/s2⩽ a⩽152 m/s2) are presented and compared with existing results in literatures. Comparisons are found to be satisfactory, confirming the validity of the current proposed method(region separated DM). The proposed DM method is firstly used to study the transient flow generated from a started flat plate and can be used in further study of transient characteristics during transient operations of turbo

  12. Polyethylene glygol conjugated superoxide dismutase (PEG-SOD) improves recovery of hypercapnia cerebral blood flow (CBF) reactivity following transient global ischemia in piglets

    SciTech Connect

    Traystman, R.J.; Kirsch, J.R.; Helfaer, M.A.; Haun, S.E. )

    1991-03-15

    This study tested the hypothesis that alteration in hypercapnic cerebral blood flow (CBF) reactivity is due to oxygen-derived free radical mediated vascular damage and therefore could be inhibited by treatment with PEG-SOD. Pentobarbital anesthetized piglets were mechanically ventilated and hemodynamically monitored. CBF was measured at PaCO{sub 2} of approximately 25, 40 and 55 mmHg. Reactivity was tested in all piglets prior to and 2 hours following reperfusion from global ischemia. Control piglets received PEG prior to ischemia and at reperfusion. Experimental piglets received either PEG-SOD prior to ischemia and PEG at reperfusion or PEG prior to ischemia and PEG-SOD at reperfusion. During reperfusion cerebral perfusion pressure was maintained constant between groups by intravenous infusion of epinephrine. Pre-ischemic hypercapnic reactivity was not different between groups. At 2 hr reperfusion hypercapnic CBF reactivity in control piglets was diminished to forebrain and brainstem but hypercapnic reactivity was not different than preischemic values in either group receiving PEG-SOD. The authors conclude that administration of PEG-SOD, either prior to or following transient global ischemia, improves recovery of post-ischemic hypercapnic reactivity in piglets. This implicates oxygen-derived free radicals as important mediators of reperfusion injury in brain.

  13. Groundwater recharge simulation under the steady-state and transient climate conditions

    NASA Astrophysics Data System (ADS)

    Pozdniakov, S.; Lykhina, N.

    2010-03-01

    Groundwater recharge simulation under the steady-state and transient climate conditions Diffusive groundwater recharge is a vertical water flux through the water table, i.e. through the boundary between the unsaturated and saturated zones. This flux features temporal and spatial changes due to variations in the climatic conditions, landscape the state of vegetation, and the spatial variability of vadoze zone characteristics. In a changing climate the non-steady state series of climatic characteristics will affect on the groundwater recharge.. A well-tested approach to calculating water flux through the vadoze zone is the application of Richard’s equations for a heterogeneous one-domain porosity continuum with specially formulated atmospheric boundary conditions at the ground surface. In this approach the climatic parameters are reflected in upper boundary conditions, while the recharge series is the flux through the low boundary. In this work developed by authors code Surfbal that simulates water cycle at surface of topsoil to take into account the various condition of precipitation transformation at the surface in different seasons under different vegetation cover including snow accumulation in winter and melting in spring is used to generate upper boundary condition at surface of topsoil for world-wide known Hydrus-1D code (Simunek et al, 2008). To estimate the proposal climate change effect we performed Surfbal and Hydrus simulation using the steady state climatic condition and transient condition due to global warming on example of Moscow region, Russia. The following scenario of climate change in 21 century in Moscow region was selected: the annual temperature will increase on 4C during 100 year and annual precipitation will increase on 10% (Solomon et al, 2007). Within the year the maximum increasing of temperature and precipitation falls on winter time, while in middle of summer temperature will remain almost the same as observed now and monthly

  14. Kinetic modelling and simulation of laccase catalyzed degradation of reactive textile dyes.

    PubMed

    Cristóvão, Raquel O; Tavares, Ana P M; Ribeiro, Adriano S; Loureiro, José M; Boaventura, Rui A R; Macedo, Eugénia A

    2008-07-01

    A kinetic model based on Michaelis-Menten equation was developed to simulate the dye decolourisation of Reactive Black 5 (RB5), Reactive Blue 114 (RB114), Reactive Yellow 15 (RY15), Reactive Red 239 (RR239) and Reactive Red 180 (RR180) dyes by commercial laccase. The unusual kinetic behavior of some of these reactions suggests that the kinetic model must consider the activation of the laccase-mediator system. Several reactions at different concentrations of each dye were performed in batch reactors and time courses were obtained. A LSODE code to solve the differential equation obtained from the batch reactor was combined with an optimization Fortran program to obtain the theoretical time courses. The time courses obtained from the developed program were compared with the experimentally obtained ones to estimate the kinetic constants that minimized the difference between them. The close correlation between the predicted and the experimental results seems to support the reliability of the established models. PMID:17986393

  15. A Dynamic Transient Model to Simulate the Time Dependent Pultrusion Process of Glass/Polyester Composites

    NASA Astrophysics Data System (ADS)

    Shokrieh, Mahmood M.; Mahmoud Aghdami, Ashkan

    2011-12-01

    The objective of this paper is to introduce a novel dynamic transient model to simulate the time dependent pultrusion process of glass/polyester composites. The model is able to simulate the resin curing process systematically. The resin curing process is divided in two liquid and gel-solid phases. Physical properties of the resin including resin specific heat, viscosity and thermal conductivity change by altering the resin temperature and the degree of cure. It is shown that in liquid and gel-solid phases, some of the resin physical properties have significant role in heat transfer phenomenon and affect simulation results. The physical and mechanical properties of fibers do not change during the curing process of composites; therefore, an equivalent material is introduced instead of the resin-fiber compound. The model simulates the heat generation during the resin curing process. The degree of cure of the resin, used for the resin viscosity calculation, is an important parameter indicating the final stage of simulation of resin curing process. The components of the model are integrated in a finite element method. As case studies, the process of pultrusion of circular, rectangular and I cross-sections are simulated by the model. The results show that the model is able to simulate the pultrusion process very well.

  16. Transient Solid Dynamics Simulations on the Sandia/Intel Teraflop Computer

    SciTech Connect

    Attaway, S.; Brown, K.; Gardner, D.; Hendrickson, B.; Barragy, T.

    1997-12-31

    Transient solid dynamics simulations are among the most widely used engineering calculations. Industrial applications include vehicle crashworthiness studies, metal forging, and powder compaction prior to sintering. These calculations are also critical to defense applications including safety studies and weapons simulations. The practical importance of these calculations and their computational intensiveness make them natural candidates for parallelization. This has proved to be difficult, and existing implementations fail to scale to more than a few dozen processors. In this paper we describe our parallelization of PRONTO, Sandia`s transient solid dynamics code, via a novel algorithmic approach that utilizes multiple decompositions for different key segments of the computations, including the material contact calculation. This latter calculation is notoriously difficult to perform well in parallel, because it involves dynamically changing geometry, global searches for elements in contact, and unstructured communications among the compute nodes. Our approach scales to at least 3600 compute nodes of the Sandia/Intel Teraflop computer (the largest set of nodes to which we have had access to date) on problems involving millions of finite elements. On this machine we can simulate models using more than ten- million elements in a few tenths of a second per timestep, and solve problems more than 3000 times faster than a single processor Cray Jedi.

  17. Calendar effect on phase study in paleoclimate transient simulation with orbital forcing

    NASA Astrophysics Data System (ADS)

    Chen, Guang-Shan; Kutzbach, J. E.; Gallimore, R.; Liu, Zhengyu

    2011-11-01

    Several studies have shown that the use of different calendars in paleoclimate simulations can cause artificial phase shifts on insolation forcing and climatic responses. However, these important calendar corrections are still often neglected. In this paper, the phase shifts at the precession band is quantitatively assessed by converting the model data of the transient GCM climate simulation of Kutzbach et al. (Clim Dyn 30:567-579, 2008) from the "fixed-day" calendar to the "fixed-angular" calendar with a new and efficient approach. We find that insolation has a big phase shift in September-October-November (SON) when the vernal equinox (VE) is fixed to March 21. At high latitude, the phase bias is up to 60° (about 3650 years). The insolation phase bias in SON in Southern Hemisphere (SH) is especially important because it can influence the timing of the SH summer monsoon response due to the large heat capacity of ocean. The calendar correction has minor effect (±2°) on the phase relationships between forcing and precipitation responses of the six global summer monsoons studied in Kutzbach et al. (2008). After correcting the calendar effect, especial on SH ocean temperature, the new phase wheel results are more similar for both hemispheres. The results suggest that the calendar effect should be corrected before discussing the dynamics between orbital forcing and climatic responses in phase studies of transient simulations.

  18. Transient Schrödinger-Poisson simulations of a high-frequency resonant tunneling diode oscillator

    NASA Astrophysics Data System (ADS)

    Mennemann, Jan-Frederik; Jüngel, Ansgar; Kosina, Hans

    2013-04-01

    Transient simulations of a resonant tunneling diode oscillator are presented. The semiconductor model for the diode consists of a set of time-dependent Schrödinger equations coupled to the Poisson equation for the electric potential. The one-dimensional Schrödinger equations are discretized by the finite-difference Crank-Nicolson scheme using memory-type transparent boundary conditions which model the injection of electrons from the reservoirs. This scheme is unconditionally stable and reflection-free at the boundary. An efficient recursive algorithm due to Arnold, Ehrhardt, and Sofronov is used to implement the transparent boundary conditions, enabling simulations which involve a very large number of time steps. Special care has been taken to provide a discretization of the boundary data which is completely compatible with the underlying finite-difference scheme. The transient regime between two stationary states and the self-oscillatory behavior of an oscillator circuit, containing a resonant tunneling diode, is simulated for the first time.

  19. Numerical Simulation of Roughness-Induced Transient Growth in a Laminar Boundary Layer

    NASA Technical Reports Server (NTRS)

    Fischer, Paul; Choudhari, Meelan

    2004-01-01

    Numerical simulations are used to examine the roughness-induced transient growth in a laminar boundary-layer flow. Based on the spectral element method, these simulations model the stationary disturbance field associated with a nonsmooth roughness geometry, such as the spanwise periodic array of circular disks used by White and co-workers during a series of wind tunnel experiments at Case Western Reserve University. Besides capturing the major trends from the recent measurements by White and Ergin, the simulations provide additional information concerning the relative accuracy of the experimental findings derived from two separate wall-finding procedures. The paper also explores the dependence of transient growth on geometric characteristics of the roughness distribution, including the height and planform shape of the roughness element and the ratio of roughness due to spacing between an adjacent pair of elements. Results are used for a preliminary assessment of the differences between recently reported theoretical results of Tumin and Reshotko and the measurements by White and Ergin.

  20. Transient thermal behaviour of a compressor rotor with ventilation: Test results under simulated engine conditions

    NASA Astrophysics Data System (ADS)

    Reile, E.; Radons, U.; Hennecke, D. K.

    1985-09-01

    The development of advanced compressors for modern aero-engines requires detailed knowledge of the transient thermal behavior of the rotor disks to enable accurate prediction of rotor life and, additionally, of the thermal growth of the rotor for the evaluation of tip clearances. In the quest for longer life and higher reliability of the parts as well as reduced clearances even at transient conditions, the designer has to be able to influence the thermal behavior of the rotor. A very effective way is to vent small amounts of air through the rotor cavities. The design of such a vented rotor is presented. The main emphasis is placed on a detailed description of a test rig specially built for this purpose. The testing was carried out under simulated engine conditions for a wide range of parameters. The results are compared with those obtained with a theoretical model derived from fundamental tests at the University of Sussex, where heat transfer in rotating cavities is investigated. Good agreement is observed. Some final tests were done in an engine. The results also exhibit good agreement with the rig results under simulated conditions, when the proper dimensionless parameters are considered, providing the validity of the simulation.

  1. Transient Simulation of the DLR M3.1 Testbench: Methods and First Results

    NASA Astrophysics Data System (ADS)

    Manfletti, C.; Sender, J.

    2009-01-01

    Analysis of transient phases in liquid rocket engines play a major role in the design of the engines, as well as in the configuration and tailoring of the transient phases themselves. Testing of existing as well as future rocket engines, must therefore consider transient aspects, such as pre-cooling, priming, as well as ignition both experimentally as well as numerically. The flow behaviour within the various engine components is strongly dictated by the existing pressure and temperature fields. Ideally the flow through the engine feed lines is a one phase-flow. This is however not necessarily the case and a two-phase flow may lead to drastic changes in the behaviour. The application of the program TLRE to the simulation of the DLR test bench M3.1 is presented. The focus lies on the two-phase flow associated phenomena and the numerical resolution of these phenomena with the implementation of the lumped parameter method (LPM). A brief introduction of the relevant LPM characteristics is given. This is followed by a description of the relevant and observed two-phase flow phenomena and regimes and the numerical solution method. In conclusion both the main results of the work performed so far, which highlights the importance of the measurement system and how this needs to be taken into account during analysis processes, and a future roadmap for subsequent program evolution and applications are outlined.

  2. Simulating Subsurface Reactive Flows on Ultrascale Computers with PFLOTRAN

    NASA Astrophysics Data System (ADS)

    Mills, R. T.; Hammond, G. E.; Lichtner, P. C.; Lu, C.; Smith, B. F.; Philip, B.

    2009-12-01

    To provide true predictive utility, subsurface simulations often must accurately resolve--in three dimensions--complicated, multi-phase flow fields in highly heterogeneous geology with numerous chemical species and complex chemistry. This task is especially daunting because of the wide range of spatial scales involved--from the pore scale to the field scale--ranging over six orders of magnitude, and the wide range of time scales ranging from seconds or less to millions of years. This represents a true "Grand Challenge" computational problem, requiring not only the largest-scale ("ultrascale") supercomputers, but accompanying advances in algorithms for the efficient numerical solution of systems of PDEs using these machines, and in mathematical modeling techniques that can adequately capture the truly multi-scale nature of these problems. We describe some of the specific challenges involved and present the software and algorithmic approaches that are being using in the computer code PFLOTRAN to provide scalable performance for such simulations on tens of thousands of processors. We focus particularly on scalable techniques for solving the large (up to billions of total degrees of freedom), sparse algebraic systems that arise. We also describe ongoing work to address disparate time and spatial scales by both the development of adaptive mesh refinement methods and the use of multiple continuum formulations. Finally, we present some examples from recent simulations conducted on Jaguar, the 150152 processor core Cray XT5 system at Oak Ridge National Laboratory that is currently one of the most powerful supercomputers in the world.

  3. A fixed-grid method for transient simulations of dopant segregation in VGF-RMF growth

    NASA Astrophysics Data System (ADS)

    Nikrityuk, Petr A.; Pätzold, Olf; Stelter, Michael

    2012-01-01

    In this work a fixed-grid, virtual-front tracking model originally developed for modeling dendritic growth has been adopted for transient simulations of dopant segregation in vertical gradient freeze (VGF) melt growth of Ga-doped germanium under the influence of a rotating magnetic field (RMF). The interfacial Stefan conditions for temperature and solute are formulated in volumetric terms in energy and solute conservation equations, which allow the interface to be tracked implicitly with no need to calculate the growth velocity. The model and the code are validated against an analytical solution for the transient solidification of a binary alloy at constant velocity. The numerical results show the strong relationship between the melt flow pattern and the dopant concentration in the crystal grown. The better melt mixing during growth under the influence of RMF is found to have a significant impact on the axial and radial macrosegregation of dopants. Simulation results are in good qualitative agreement with previous experimental observations of the dopant segregation in VGF-RMF growth, which now are seen ass a direct consequence of the mixing state of the melt.

  4. Interactive simulations of gas-turbine modular HTGR transients and heatup accidents

    SciTech Connect

    Ball, S.J.; Nypaver, D.J.

    1994-06-01

    An interactive workstation-based simulator has been developed for performing analyses of modular high-temperature gas-cooled reactor (MHTGR) core transients and accidents. It was originally developed at Oak Ridge National Laboratory for the US Nuclear Regulatory Commission to assess the licensability of the US Department of Energy (DOE) steam cycle design 350-MW(t) MHTGR. Subsequently, the code was modified under DOE sponsorship to simulate the 450-MW(t) Gas Turbine (GT) design and to aid in development and design studies. Features of the code (MORECA-GT) include detailed modeling of 3-D core thermal-hydraulics, interactive workstation capabilities that allow user/analyst or ``operator`` involvement in accident scenarios, and options for studying anticipated transients without scram (ATWS) events. In addition to the detailed models for the core, MORECA includes models for the vessel, Shutdown Cooling System (SCS), and Reactor Cavity Cooling System (RCCS), and core point kinetics to accommodate ATWS events. The balance of plant (BOP) is currently not modeled. The interactive workstation features include options for on-line parameter plots and 3-D graphic temperature profiling. The studies to date show that the proposed MHTGR designs are very robust and can generally withstand the consequences of even the extremely low probability postulated accidents with little or no damage to the reactor`s fuel or metallic components.

  5. Reactivity landscape of pyruvate under simulated hydrothermal vent conditions

    PubMed Central

    Novikov, Yehor; Copley, Shelley D.

    2013-01-01

    Pyruvate is an important “hub” metabolite that is a precursor for amino acids, sugars, cofactors, and lipids in extant metabolic networks. Pyruvate has been produced under simulated hydrothermal vent conditions from alkyl thiols and carbon monoxide in the presence of transition metal sulfides at 250 °C [Cody GD et al. (2000) Science 289(5483):1337–1340], so it is plausible that pyruvate was formed in hydrothermal systems on the early earth. We report here that pyruvate reacts readily in the presence of transition metal sulfide minerals under simulated hydrothermal vent fluids at more moderate temperatures (25–110 °C) that are more conducive to survival of biogenic molecules. We found that pyruvate partitions among five reaction pathways at rates that depend upon the nature of the mineral present; the concentrations of H2S, H2, and NH4Cl; and the temperature. In most cases, high yields of one or two primary products are found due to preferential acceleration of certain pathways. Reactions observed include reduction of ketones to alcohols and aldol condensation, both reactions that are common in extant metabolic networks. We also observed reductive amination to form alanine and reduction to form propionic acid. Amino acids and fatty acids formed by analogous processes may have been important components of a protometabolic network that allowed the emergence of life. PMID:23872841

  6. Reactivity landscape of pyruvate under simulated hydrothermal vent conditions.

    PubMed

    Novikov, Yehor; Copley, Shelley D

    2013-08-13

    Pyruvate is an important "hub" metabolite that is a precursor for amino acids, sugars, cofactors, and lipids in extant metabolic networks. Pyruvate has been produced under simulated hydrothermal vent conditions from alkyl thiols and carbon monoxide in the presence of transition metal sulfides at 250 °C [Cody GD et al. (2000) Science 289(5483):1337-1340], so it is plausible that pyruvate was formed in hydrothermal systems on the early earth. We report here that pyruvate reacts readily in the presence of transition metal sulfide minerals under simulated hydrothermal vent fluids at more moderate temperatures (25-110 °C) that are more conducive to survival of biogenic molecules. We found that pyruvate partitions among five reaction pathways at rates that depend upon the nature of the mineral present; the concentrations of H2S, H2, and NH4Cl; and the temperature. In most cases, high yields of one or two primary products are found due to preferential acceleration of certain pathways. Reactions observed include reduction of ketones to alcohols and aldol condensation, both reactions that are common in extant metabolic networks. We also observed reductive amination to form alanine and reduction to form propionic acid. Amino acids and fatty acids formed by analogous processes may have been important components of a protometabolic network that allowed the emergence of life. PMID:23872841

  7. Molecular simulation of shocked materials using the reactive Monte Carlo method.

    PubMed

    Brennan, John K; Rice, Betsy M

    2002-08-01

    We demonstrate the applicability of the reactive Monte Carlo (RxMC) simulation method [J. K. Johnson, A. Z. Panagiotopoulos, and K. E. Gubbins, Mol. Phys. 81, 717 (1994); W. R. Smith and B. Tríska, J. Chem. Phys. 100, 3019 (1994)] for calculating the shock Hugoniot properties of a material. The method does not require interaction potentials that simulate bond breaking or bond formation; it requires only the intermolecular potentials and the ideal-gas partition functions for the reactive species that are present. By performing Monte Carlo sampling of forward and reverse reaction steps, the RxMC method provides information on the chemical equilibria states of the shocked material, including the density of the reactive mixture and the mole fractions of the reactive species. We illustrate the methodology for two simple systems (shocked liquid NO and shocked liquid N2), where we find excellent agreement with experimental measurements. The results show that the RxMC methodology provides an important simulation tool capable of testing models used in current detonation theory predictions. Further applications and extensions of the reactive Monte Carlo method are discussed. PMID:12241148

  8. A Multi-scale Thermomechanical-Solidification Model to Simulate the Transient Force Field Deforming an Aluminum 6061 Semisolid Weld

    NASA Astrophysics Data System (ADS)

    Zareie Rajani, H. R.; Phillion, A. B.

    2015-08-01

    Formation of hot cracks is strongly affected by the transient force field acting on the semisolid weld-base metal interface. This paper presents a model that numerically simulates such a transient force field as a function of welding parameters. The model consists of two modules: (1) By means of a granular model of solidification, the microstructure of the semisolid area within the weld is reconstructed in three dimensions; (2) Since the transient force field is developed through the mechanical interaction between the semisolid weld and its base metal, the mechanical response of the base metal to the solidification of the weld is then simulated through finite element analysis. The results show that changing welding parameters and welding constraints varies the transient force field. Based on the obtained force fields, a qualitative study is also conducted to predict the susceptibility of various welds to hot cracking.

  9. A Reactive Transport Simulator for Biogeochemical Processes in Subsurface System

    Energy Science and Technology Software Center (ESTSC)

    2003-04-01

    BIOGEOCHEM is a Fortran code that mumerically simulates the coupled processes of solute transport, microbial population dynamics, microbial metabolism, and geochemical reactions. The potential applications of the code include, but not limited to, (a) sensitivity and uncertainty analyses for assessing the impact of microbial activity on subsurface geochemical systems; (b) extraction of biogeochemical parameter values from field observations or laboratory measurements, (c) helping to design and optimize laboratory biogeochemical experiments, and (d) data integration. Methodmore » of Solution: A finite difference method and a Newton-Raphson technique are used to solve a set of coupled nonlinear partial differential equations and algebraic equations. Practical Application: Environmental analysis, bioremediation performance assessments of radioactive or non-radioactive wase disposal, and academic research.« less

  10. Simulation of transients in natural gas pipelines using hybrid TVD schemes

    NASA Astrophysics Data System (ADS)

    Zhou, Junyang; Adewumi, Michael A.

    2000-02-01

    The mathematical model describing transients in natural gas pipelines constitutes a non-homogeneous system of non-linear hyperbolic conservation laws. The time splitting approach is adopted to solve this non-homogeneous hyperbolic model. At each time step, the non-homogeneous hyperbolic model is split into a homogeneous hyperbolic model and an ODE operator. An explicit 5-point, second-order-accurate total variation diminishing (TVD) scheme is formulated to solve the homogeneous system of non-linear hyperbolic conservation laws. Special attention is given to the treatment of boundary conditions at the inlet and the outlet of the pipeline. Hybrid methods involving the Godunov scheme (TVD/Godunov scheme) or the Roe scheme (TVD/Roe scheme) or the Lax-Wendroff scheme (TVD/LW scheme) are used to achieve appropriate boundary handling strategy. A severe condition involving instantaneous closure of a downstream valve is used to test the efficacy of the new schemes. The results produced by the TVD/Roe and TVD/Godunov schemes are excellent and comparable with each other, while the TVD/LW scheme performs reasonably well. The TVD/Roe scheme is applied to simulate the transport of a fast transient in a short pipe and the propagation of a slow transient in a long transmission pipeline. For the first example, the scheme produces excellent results, which capture and maintain the integrity of the wave fronts even after a long time. For the second example, comparisons of computational results are made using different discretizing parameters. Copyright

  11. A transient SI engine model for vehicle dynamic simulation. Ph.D. Thesis

    SciTech Connect

    Huang, R.W.

    1994-01-01

    This study details an investigation into the modeling and simulation of spark-ignition (SI) engines, engine components, and vehicle powertrain systems. The work expands on previous studies in three areas: the description of powertrain system and its components, the formulation of SI engine component models and overall engine model, and lastly, the sensitivity analysis of the engine model and the simulation of powertrain systems. A mathematical model of SI engines, with either carburator, single-port fuel injection, or multi-port fuel injection systems, is derived. In the present engine model, the engine internal torque is a function of air/fuel ratio, engine speed, and throttle plate position. This engine model can account for the sudden change in throttle plate angle and estimate the engine transient behavior. The powertrain subsystems are also described to a certain extent, and the integration of the present engine model and a specific powertrain system is verified by further computer simulation. The Taguchi method is applied in sensitivity analysis (constant engine speed) which allows for an understanding of the engine parameters that are necessary to include in the model. In addition, the control variables which affect the engine dynamics and states can be examined. Using the simulation results, a simple fuel enrichment strategy is derived in order to compensate air-fuel mixture lean/rich tendency when the throttle plate is opened/closed rapidly. This confirms the controllability of the present engine model. Furthermore, a flywheel is attached to the engine crankshaft to emulate a powertrain system and account for the change in engine speed. Finally, the present engine model and a specific powertrain system are integrated and simulated to demonstrate their application in full-vehicle simulation.

  12. Transient Climate Simulation of DMS in the Marine Ocean - Atmosphere System.

    NASA Astrophysics Data System (ADS)

    Kloster, S.; Feichter, J.; Maier-Reimer, E.; Six, K.; Stier, P.; Roeckner, E.

    2005-12-01

    Dimethylsulphide (DMS) is thought to be the major biogenic component of the global atmospheric sulphur burden. Phytoplankton produces dimethylsulphoniopropionate, which via enzymatic cleavage forms DMS in the seawater. Through sea-air exchange oceanic DMS enters the atmosphere. DMS in the atmosphere is oxidized to sulphate aerosols, which may impact climate directly through light scattering or indirectly through their role as cloud condensation nuclei (CCN), thereby affecting the cloud albedo. It has been postulated that the Earth's climate is partly regulated by variation in DMS emissions through this DMS-CCN-albedo feedback. A reduced version of the "Hamburg Earth System Model" is used to study the feedback of DMS on climate in a transient climate simulation running from 1860 to 2100. The model includes a scheme of the DMS cycle in the ocean linked to the explicit simulation of plankton dynamics in the marine biogeochemistry model (MPI-OM/HAMOCC5). The DMS emissions are passed interactively to the atmosphere model (ECHAM5). The atmosphere model is extended by the microphysical aerosol model (HAM), which predicts the size distribution, the composition and mixing state of the aerosol components sulfate, black carbon, organic carbon, sea salt and dust. These parameters are necessary for an inclusion of the radiative perturbations caused by aerosols in the radiation scheme of the atmospheric model. The transient evolution of black carbon, organic carbon and sulfur dioxide emissions are prescribed assuming for the future the IPCC SRES A1B scenario. DMS, dust and sea salt emissions are calculated interactively. Iron contained in dust deposited onto the ocean surface serves as a micronutrient for phytoplankton in the ocean and therefore influences the DMS production in the ocean. Phytoplankton growth is simulated to be light and temperature dependent. The simulated global warming between 1860 and 2100 affects the marine ecosystem and alters the DMS sea surface

  13. Transient Simulation of Oxygen Stable Isotopes over the Asian Monsoon Region with the Iloveclim Model

    NASA Astrophysics Data System (ADS)

    Caley, T.; Roche, D. M.; Renssen, H.

    2014-12-01

    The Asian summer monsoon affects the economical prosperity of vast, heavily populated regions (almost two-third of humanity). Asian summer monsoon dynamics at the orbital scale is a subject of considerable debate. Central in this debate is the interpretation of the Asian speleothem δ18O record as a valid proxy for summer monsoon intensity. In this study, we present a transient simulation of the last 150,000 years, performed with a numerical isotope-enabled fully coupled atmosphere-ocean-vegetation model (iLOVECLIM). This enables us to assess the nature of the δ18O signal in South Asian speleothems. We discuss the validity of Asian speleothem δ18O records as a proxy for summer monsoon intensity and the ultimate forcings of Asian monsoon precipitations at orbital scale.

  14. Hybrid parallel strategy for the simulation of fast transient accidental situations at reactor scale

    NASA Astrophysics Data System (ADS)

    Faucher, V.; Galon, P.; Beccantini, A.; Crouzet, F.; Debaud, F.; Gautier, T.

    2014-06-01

    This contribution is dedicated to the latest methodological developments implemented in the fast transient dynamics software EUROPLEXUS (EPX) to simulate the mechanical response of fully coupled fluid-structure systems to accidental situations to be considered at reactor scale, among which the Loss of Coolant Accident, the Core Disruptive Accident and the Hydrogen Explosion. Time integration is explicit and the search for reference solutions within the safety framework prevents any simplification and approximations in the coupled algorithm: for instance, all kinematic constraints are dealt with using Lagrange Multipliers, yielding a complex flow chart when non-permanent constraints such as unilateral contact or immersed fluid-structure boundaries are considered. The parallel acceleration of the solution process is then achieved through a hybrid approach, based on a weighted domain decomposition for distributed memory computing and the use of the KAAPI library for self-balanced shared memory processing inside subdomains.

  15. Finite-element simulation of transient heat response in ultrasonic transducers.

    PubMed

    Ando, E; Kagawa, Y

    1992-01-01

    The application of the finite-element method to a transient heat response problem in electrostrictive ultrasonic transducers during their pulsed operation is described. The temperature and thermal stress distribution are of practical importance for the design of the ultrasonic transducers when they are operated at intense levels. Mechanical vibratory loss is responsible for heat in the elastic parts, while dielectric loss is responsible in the ferroelectric parts. A finite-element computer model is proposed for the temperature change evaluation in the transducers with time. Natural and forced cooling convection and heat radiation from the transducers' boundaries are included. Simulation is made for Langevin-type transducer models, for which comparison is made with experimental data. PMID:18267653

  16. Finite-element simulation of transient heat response in ultrasonic transducers

    NASA Astrophysics Data System (ADS)

    Ando, Ei'ichi; Kagawa, Yukio

    1992-05-01

    The application of the finite-element method to a transient heat response problem in electrostrictive ultrasonic transducers during their pulsed operation is described. The temperature and thermal stress distribution are of practical importance for the design of the ultrasonic transducers when they are operated at intense levels. Mechanical vibratory loss is responsible for heat in the elastic parts while dielectric loss in the ferroelectric parts. A finite-element computer model is proposed for the temperature change evaluation in the transducers with time. Natural and forced cooling convection and heat radiation from the transducers' boundaries are included. Simulation is made for Langevin-type transducer models, for which comparison is made with experimental data.

  17. Numerical simulation of the transient shape of the red blood cell in microcapillary flow

    NASA Astrophysics Data System (ADS)

    Shi, Xing; Wang, Shuanglian; Zhang, Shuai

    2013-01-01

    The transient shape of a red blood cell (RBC) in a microcapillary flow is simulated under different initial conditions, including various axis orientations and centroid locations, using the LBM-DLM/FD method, which is derived from the lattice Boltzmann method and the distributed Lagrange multiplier/fictitious domain method. Although the terminal velocity is not sensitive to the initial configuration, the evolution of the velocity and the shape are determined by the initial conditions. The parachute and the slipper shape are the most probable shapes for a deformed RBC in the flow. An RBC with an initial axis orientation of 90 degrees exhibits a more complicated deformation. RBCs have a tendency to move to the centerline of a tube if an offset between the RBC centroid and the centerline exists. Our numerical results are validated by experiments, and some details beyond the experiment are provided.

  18. Embrittlement of pre-hydrided Zircaloy-4 by steam oxidation under simulated LOCA transients

    NASA Astrophysics Data System (ADS)

    Desquines, J.; Drouan, D.; Guilbert, S.; Lacote, P.

    2016-02-01

    During a Loss Of Coolant Accident (LOCA), the mechanical behavior of high temperature steam oxidized fuel rods is an important issue. In this study, as-received and pre-hydrided axial tensile samples were steam oxidized in a vertical furnace and water quenched in order to simulate a LOCA transient. The samples were then subjected to a mechanical test to determine the failure conditions. Two different rupture modes were evidenced; the first one associated to linear elastic fracture mechanics and the second one is associated to sample failure without applied load. The oxidized cladding fracture toughness was determined relying on intensive metallographic analysis. The sample failure conditions were then back predicted confirming that the main rupture parameters are well captured.

  19. Simulating transient dynamics of the time-dependent time fractional Fokker-Planck systems

    NASA Astrophysics Data System (ADS)

    Kang, Yan-Mei

    2016-09-01

    For a physically realistic type of time-dependent time fractional Fokker-Planck (FP) equation, derived as the continuous limit of the continuous time random walk with time-modulated Boltzmann jumping weight, a semi-analytic iteration scheme based on the truncated (generalized) Fourier series is presented to simulate the resultant transient dynamics when the external time modulation is a piece-wise constant signal. At first, the iteration scheme is demonstrated with a simple time-dependent time fractional FP equation on finite interval with two absorbing boundaries, and then it is generalized to the more general time-dependent Smoluchowski-type time fractional Fokker-Planck equation. The numerical examples verify the efficiency and accuracy of the iteration method, and some novel dynamical phenomena including polarized motion orientations and periodic response death are discussed.

  20. Transient simulations of historical climate change including interactive carbon emissions from land-use change.

    NASA Astrophysics Data System (ADS)

    Matveev, A.; Matthews, H. D.

    2009-04-01

    Carbon fluxes from land conversion are among the most uncertain variables in our understanding of the contemporary carbon cycle, which limits our ability to estimate both the total human contribution to current climate forcing and the net effect of terrestrial biosphere changes on atmospheric CO2 increases. The current generation of coupled climate-carbon models have made significant progress in simulating the coupled climate and carbon cycle response to anthropogenic CO2 emissions, but do not typically include land-use change as a dynamic component of the simulation. In this work we have incorporated a book-keeping land-use carbon accounting model into the University of Victoria Earth System Climate Model (UVic ESCM), and intermediate-complexity coupled climate-carbon model. The terrestrial component of the UVic ESCM allows an aerial competition of five plant functional types (PFTs) in response to climatic conditions and area availability, and tracks the associated changes in affected carbon pools. In order to model CO2 emissions from land conversion in the terrestrial component of the model, we calculate the allocation of carbon to short and long-lived wood products following specified land-cover change, and use varying decay timescales to estimate CO2 emissions. We use recently available spatial datasets of both crop and pasture distributions to drive a series of transient simulations and estimate the net contribution of human land-use change to historical carbon emissions and climate change.

  1. Flow path oscillations in transient ground-water simulations of large peatland systems

    USGS Publications Warehouse

    Reeve, A.S.; Evensen, R.; Glaser, P.H.; Siegel, D.I.; Rosenberry, D.

    2006-01-01

    Transient numerical simulations of the Glacial Lake Agassiz Peatland near the Red Lakes in Northern Minnesota were constructed to evaluate observed reversals in vertical ground-water flow. Seasonal weather changes were introduced to a ground-water flow model by varying evapotranspiration and recharge over time. Vertical hydraulic reversals, driven by changes in recharge and evapotranspiration were produced in the simulated peat layer. These simulations indicate that the high specific storage associated with the peat is an important control on hydraulic reversals. Seasonally driven vertical flow is on the order of centimeters in the deep peat, suggesting that seasonal vertical advective fluxes are not significant and that ground-water flow into the deep peat likely occurs on decadal or longer time scales. Particles tracked within the ground-water flow model oscillate over time, suggesting that seasonal flow reversals will enhance vertical mixing in the peat column. The amplitude of flow path oscillations increased with increasing peat storativity, with amplitudes of about 5 cm occurring when peat specific storativity was set to about 0.05 m-1. ?? 2005 Elsevier B.V. All rights reserved.

  2. CFD transient simulation of an isolator shock train in a scramjet engine

    NASA Astrophysics Data System (ADS)

    Hoeger, Troy Christopher

    For hypersonic flight, the scramjet engine uses an isolator to contain the pre-combustion shock train formed by the pressure difference between the inlet and the combustion chamber. If this shock train were to reach the inlet, it would cause an engine unstart, disrupting the flow through the engine and leading to a loss of thrust and potential loss of the vehicle. Prior to this work, a Computational Fluid Dynamics (CFD) simulation of the isolator was needed for simulating and characterizing the isolator flow and for finding the relationship between back pressure and changes in the location of the leading edge of the shock train. In this work, the VULCAN code was employed with back pressure as an input to obtain the time history of the shock train leading location. Results were obtained for both transient and steady-state conditions. The simulation showed a relationship between back-to-inlet pressure ratios and final locations of the shock train. For the 2-D runs, locations were within one isolator duct height of experimental results while for 3-D runs, the results were within two isolator duct heights.

  3. Patient-Specific Simulations of Reactivity in Models of the Pulmonary Vasculature: A 3-D Numerical Study with Fluid-Structure Interaction

    NASA Astrophysics Data System (ADS)

    Hunter, Kendall; Zhang, Yanhang; Lanning, Craig

    2005-11-01

    Insight into the progression of pulmonary hypertension may be obtained from thorough study of vascular flow during reactivity testing, an invasive diagnostic procedure which can dramatically alter vascular hemodynamics. Diagnostic imaging methods, however, are limited in their ability to provide extensive data. Here we present detailed flow and wall deformation results from simulations of pulmonary arteries undergoing this procedure. Patient-specific 3-D geometric reconstructions of the first four branches of the pulmonary vasculature were obtained clinically and meshed for use with computational software. Transient simulations in normal and reactive states were obtained from four such models were completed with patient-specific velocity inlet conditions and flow impedance exit conditions. A microstructurally based orthotropic hyperelastic model that simulates pulmonary artery mechanics under normotensive and hypoxic hypertensive conditions treated wall constitutive changes due to pressure reactivity and arterial remodeling. Pressure gradients, velocity fields, arterial deformation, and complete topography of shear stress were obtained. These models provide richer detail of hemodynamics than can be obtained from current imaging techniques, and should allow maximum characterization of vascular function in the clinical situation.

  4. Reactive Flow Modeling of Liquid Explosives via ALE3D/Cheetah Simulations

    SciTech Connect

    Kuo, I W; Bastea, S; Fried, L E

    2010-03-10

    We carried out reactive flow simulations of liquid explosives such as nitromethane using the hydrodynamic code ALE3D coupled with equations of state and reaction kinetics modeled by the thermochemical code Cheetah. The simulation set-up was chosen to mimic cylinder experiments. For pure unconfined nitromethane we find that the failure diameter and detonation velocity dependence on charge diameter are in agreement with available experimental results. Such simulations are likely to be useful for determining detonability and failure behavior for a wide range of experimental conditions and explosive compounds.

  5. Transient supersensitivity to α-adrenoceptor agonists, and distinct hyper-reactivity to vasopressin and angiotensin II after denervation of rat tail artery

    PubMed Central

    Tripovic, Diana; Pianova, Svetlana; McLachlan, Elspeth M; Brock, James A

    2010-01-01

    Background and purpose: Vascular ‘denervation’ hyper-reactivity has generally been investigated 1–2 weeks after administration of chemicals that temporarily prevent transmitter release, but do not necessarily inactivate the neuronal noradrenaline transporters (NETs). We have investigated the reactivity of rat tail arteries over longer periods after removing the terminals by surgical denervation. Experimental approach: Two and 7 weeks after denervation, myography was used to assess contractions of isolated arterial segments to phenylephrine, methoxamine, clonidine, vasopressin and angiotensin II (AII). Denervation was confirmed by lack of tyrosine hydroxylase immunoreactive nerve terminals. Key results: The NET inhibitor, desmethylimipramine, increased the pEC50 for phenylephrine in control, but not denervated arteries after both 2 and 7 weeks. Relative to controls, pEC50s for phenylephrine (with desmethylimipramine), methoxamine, clonidine and vasopressin were increased at 2 but not 7 weeks after denervation. The pEC50 for phenylephrine in the absence of desmethylimipramine was greater than control after both 2 and 7 weeks' denervation. The maximum contraction to vasopressin was larger than in controls at 2 but not 7 weeks after denervation, whereas contractions to AII were markedly enhanced at both time points. Conclusions and implications: Increased vascular reactivity to α1- and α2-adrenoceptor agonists, and vasopressin is transient following denervation. After 7 weeks, increased reactivity to phenylephrine can be entirely accounted for by the loss of NETs. Maintained supersensitivity to AII indicates that denervation differentially and selectively affects vascular reactivity to circulating vasoconstrictor agents. This might explain persistent vasoconstriction in denervated skin of humans after nerve injuries. PMID:20002103

  6. Transient climate changes in a perturbed parameter ensemble of emissions-driven earth system model simulations

    NASA Astrophysics Data System (ADS)

    Murphy, James M.; Booth, Ben B. B.; Boulton, Chris A.; Clark, Robin T.; Harris, Glen R.; Lowe, Jason A.; Sexton, David M. H.

    2014-11-01

    We describe results from a 57-member ensemble of transient climate change simulations, featuring simultaneous perturbations to 54 parameters in the atmosphere, ocean, sulphur cycle and terrestrial ecosystem components of an earth system model (ESM). These emissions-driven simulations are compared against the CMIP3 multi-model ensemble of physical climate system models, used extensively to inform previous assessments of regional climate change, and also against emissions-driven simulations from ESMs contributed to the CMIP5 archive. Members of our earth system perturbed parameter ensemble (ESPPE) are competitive with CMIP3 and CMIP5 models in their simulations of historical climate. In particular, they perform reasonably well in comparison with HadGEM2-ES, a more sophisticated and expensive earth system model contributed to CMIP5. The ESPPE therefore provides a computationally cost-effective tool to explore interactions between earth system processes. In response to a non-intervention emissions scenario, the ESPPE simulates distributions of future regional temperature change characterised by wide ranges, and warm shifts, compared to those of CMIP3 models. These differences partly reflect the uncertain influence of global carbon cycle feedbacks in the ESPPE. In addition, the regional effects of interactions between different earth system feedbacks, particularly involving physical and ecosystem processes, shift and widen the ESPPE spread in normalised patterns of surface temperature and precipitation change in many regions. Significant differences from CMIP3 also arise from the use of parametric perturbations (rather than a multimodel ensemble) to represent model uncertainties, and this is also the case when ESPPE results are compared against parallel emissions-driven simulations from CMIP5 ESMs. When driven by an aggressive mitigation scenario, the ESPPE and HadGEM2-ES reveal significant but uncertain impacts in limiting temperature increases during the second half

  7. Parametric Study of ReaxFF Simulation Parameters for Molecular Dynamics Modeling of Reactive Carbon Gases.

    PubMed

    Jensen, Benjamin D; Bandyopadhyay, Ananyo; Wise, Kristopher E; Odegard, Gregory M

    2012-09-11

    The development of innovative carbon-based materials can be greatly facilitated by molecular modeling techniques. Although the Reax Force Field (ReaxFF) can be used to simulate the chemical behavior of carbon-based systems, the simulation settings required for accurate predictions have not been fully explored. Using the ReaxFF, molecular dynamics (MD) simulations are used to simulate the chemical behavior of pure carbon and hydrocarbon reactive gases that are involved in the formation of carbon structures such as graphite, buckyballs, amorphous carbon, and carbon nanotubes. It is determined that the maximum simulation time step that can be used in MD simulations with the ReaxFF is dependent on the simulated temperature and selected parameter set, as are the predicted reaction rates. It is also determined that different carbon-based reactive gases react at different rates, and that the predicted equilibrium structures are generally the same for the different ReaxFF parameter sets, except in the case of the predicted formation of large graphitic structures with the Chenoweth parameter set under specific conditions. PMID:26605713

  8. Large-Eddy Simulation of Chemically Reactive Pollutant Transport from a Point Source in Urban Area

    NASA Astrophysics Data System (ADS)

    Du, Tangzheng; Liu, Chun-Ho

    2013-04-01

    Most air pollutants are chemically reactive so using inert scalar as the tracer in pollutant dispersion modelling would often overlook their impact on urban inhabitants. In this study, large-eddy simulation (LES) is used to examine the plume dispersion of chemically reactive pollutants in a hypothetical atmospheric boundary layer (ABL) in neutral stratification. The irreversible chemistry mechanism of ozone (O3) titration is integrated into the LES model. Nitric oxide (NO) is emitted from an elevated point source in a rectangular spatial domain doped with O3. The LES results are compared well with the wind tunnel results available in literature. Afterwards, the LES model is applied to idealized two-dimensional (2D) street canyons of unity aspect ratio to study the behaviours of chemically reactive plume over idealized urban roughness. The relation among various time scales of reaction/turbulence and dimensionless number are analysed.

  9. Consistent Simulation of Pulse-Like Conservative and Reactive Stream-Tracer Experiments on Multiple Scales

    NASA Astrophysics Data System (ADS)

    Liao, Z.; Gritsch, M.; Knapp, J.; Lemke, D.; Cirpka, O. A.

    2012-12-01

    The redox-sensitive compound resazurin (Raz) has recently been introduced as reactive tracer for streams undergoing hyporheic exchange. Resazurin is converted to resorufin (Rru) in viable cells so that the Raz-Rru system acts as a probe for the metabolic activity of a stream, which is believed to be concentrated in the hyporheic zone. The reactive tracers, however, can also be sorbed. Advective-dispersive transport in the stream, potentially non-conventional transient storage in the hyporheic zone, sorption at the riverbed material, and transformation of the compounds leads to a coupled system that needs to be considered when analyzing pulse-like tracer experiments with the Raz-Rru system and a conservative tracer. We present a consistent model formulation of the reactive-transport system and apply it in the interpretation of experiments on multiple scales. (1) Column experiments with a length of about 10cm indicate that Raz and Rru undergo two-site sorption and chemical transformation during the passage through riverbed material. (2) We have analyzed breakthrough curves of the conservative and reactive tracers in piezometers within gravel bars during stream-tracer experiments. The conservative-tracer breakthrough curves in the gravel bar and in the stream directly beside it were deconvoluted to obtain the stream-to-piezometer travel-time distribution. Fitting the reactive tracer breakthrough curves, while accounting for the conservative travel-time distribution and the input signal in the stream, confirmed the two-site-sorption plus decay model of the Raz-Rru system in the hyporheic zone. (3) On the scale of entire stream reaches, we have jointly analyzed the conservative and reactive tracer breakthrough curves using a shape-free approach for the hyporheic travel-time distribution, two-site sorption of Raz and Rru in the hyporheic zone, and the Raz-to-Rru transformation. By this, we could identify the stream velocity, in-stream dispersion coefficient, the

  10. The Simulation of Stationary and Transient Geopotential-Height Eddies in January and July with a Spectral General Circulation Model.

    NASA Astrophysics Data System (ADS)

    Malone, Robert C.; Pitcher, Eric J.; Blackmon, Maurice L.; Puri, Kamal; Bourke, William

    1984-04-01

    We examine the characteristics of stationary and transient eddies in the geopotential-height field as simulated by a spectral general circulation model. The model possesses a realistic distribution of continents and oceans and realistic, but smoothed, topography. Two simulations with perpetual January and July forcing by climatological sea surface temperatures, sea ice, and insulation were extended to 1200 days, of which the final 600 days were used for the results in this study.We find that the stationary waves are well simulated in both seasons in the Northern Hemisphere, where strong forcing by orography and land-sea thermal contrasts exists. However, in the Southern Hemisphere, where no continents are present in midlatitudes, the stationary waves have smaller amplitude than that observed in both seasons.In both hemispheres, the transient eddies are well simulated in the winter season but are too weak in the summer season. The model fails to generate a sufficiently intense summertime midlatitude jet in either hemisphere, and this results in a low level of transient activity. The variance in the tropical troposphere is very well simulated. We examine the geographical distribution and vertical structure of the transient eddies. Fourier analysis in zonal wavenumber and temporal filtering am used to display the wavelength and frequency characteristics of the eddies.

  11. Simulations of the transient climate response to climate engineering in the form of cirrus cloud seeding

    NASA Astrophysics Data System (ADS)

    Storelvmo, Trude; Boos, William R.

    2015-04-01

    We present a global modeling study of a so far understudied climate engineering mechanism (CEM), namely the seeding of cirrus clouds to reduce their lifetimes in the upper troposphere, and hence their greenhouse effect. Different from most CEMs, the intention of cirrus seeding is not to reduce the amount of solar radiation reaching Earth's surface. This particular CEM rather targets the greenhouse effect, by reducing the trapping of infrared radiation by high clouds. This avoids some of the caveats that have been identified for solar radiation management, for example the delayed recovery of stratospheric ozone or drastic changes to Earth's hydrological cycle. Here, we contrast transient simulations of the 21st century, using a modified version of the Community Earth System Model (CESM). We simulate three future scenarios: (i) A simulation with the conventional high emission scenario RCP8.5, (ii) A simulation in which climate engineering in the form of high-latitude cirrus seeding is introduced in the middle of the century without any accompanying emission reductions, and (iii) The same as (ii), but with emissions that are reduced by 50% over the period 2050 to 2100. We consider the last scenario to be one in which climate engineering is used to buy time for mitigation efforts to become effective, while scenario (iii) is one in which high emissions are allowed to continue due to the naïve belief that climate engineering can be used to prevent global warming in perpetuity. Our analysis focuses on the contrasts between the regional and global climates of year 2100 produced by the three scenarios.

  12. Pseudo-transient Continuation Based Variable Relaxation Solve in Nonlinear Magnetohydrodynamic Simulations

    SciTech Connect

    Jin Chen

    2009-12-07

    Efficient and robust Variable Relaxation Solver, based on pseudo-transient continuation, is developed to solve nonlinear anisotropic thermal conduction arising from fusion plasma simulations. By adding first and/or second order artificial time derivatives to the system, this type of method advances the resulting time-dependent nonlinear PDEs to steady state, which is the solution to be sought. In this process, only the stiffness matrix itself is involved so that the numerical complexity and errors can be greatly reduced. In fact, this work is an extension of integrating efficient linear elliptic solvers for fusion simulation on Cray XIE. Two schemes are derived in this work, first and second order Variable Relaxations. Four factors are observed to be critical for efficiency and preservation of solution's symmetric structure arising from periodic boundary condition: refining meshes in different coordinate directions, initializing nonlinear process, varying time steps in both temporal and spatial directions, and accurately generating nonlinear stiffness matrix. First finer mesh scale should be taken in strong transport direction; Next the system is carefully initialized by the solution with linear conductivity; Third, time step and relaxation factor are vertex-based varied and optimized at each time step; Finally, the nonlinear stiffness matrix is updated by just scaling corresponding linear one with the vector generated from nonlinear thermal conductivity.

  13. TRACE Model for Simulation of Anticipated Transients Without Scram in a BWR

    SciTech Connect

    Cheng L. Y.; Baek J.; Cuadra,A.; Aronson, A.; Diamond, D.; Yarsky, P.

    2013-11-10

    A TRACE model has been developed for using theTRACE/PARCS computational package [1, 2] to simulate anticipated transients without scram (ATWS) events in a boiling water reactor (BWR). The model represents a BWR/5 housed in a Mark II containment. The reactor and the balance of plant systems are modeled in sufficient detail to enable the evaluation of plant responses and theeffectiveness of automatic and operator actions tomitigate this beyond design basis accident.The TRACE model implements features thatfacilitate the simulation of ATWS events initiated by turbine trip and closure of the main steam isolation valves (MSIV). It also incorporates control logic to initiate actions to mitigate the ATWS events, such as water levelcontrol, emergency depressurization, and injection of boron via the standby liquid control system (SLCS). Two different approaches have been used to model boron mixing in the lower plenum of the reactor vessel: modulate coolant flow in the lower plenum by a flow valve, and use control logic to modular.

  14. Numerical Simulation of Transient and Steady State Nonlinear Beam-Cavity Dynamics in High Power Klystrons.

    NASA Astrophysics Data System (ADS)

    Zambre, Yadunath Bhagvantrao

    1988-03-01

    A 2-1over2 dimensional analysis of klystrons, assuming cylindrical space symmetry but retaining all velocity effects, is presented. The model handles all relativistic, electromagnetic, and non-linear effects. The klystron geometry is viewed as a conducting cylinder (the tube) to which are attached a number of resonant cavities at various locations. Within this tube, particle in cell plasma simulation techniques are used to model the electron beam dynamics and electromagnetic fields. The effects of the cavities are then "patched in" by the use of eigenmode expansions over the cavity geometries. These expansions reduce the effects of the cavity fields into relatively simple time varying boundary conditions on the tube. The plasma simulation in the tube is carried out using a number of "macroparticles," each representing many electrons and each obeying the equations of motion for an electron. A time centered cycloid fitting algorithm is used to move the particles. A time centered spectral method using Fourier series in z and Chebyschev polynomials in r is used to advance the fields. A non-uniform grid permits the use of FFT's to carry out the Chebyschev expansions. A method for finding time periodic solutions is also presented. This method will compute a qualitatively correct transient solution and yield a quantitatively correct steady state solution.

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

    SciTech Connect

    Salloum, Maher; Knio, Omar M.

    2010-06-15

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

  16. Transient rolling friction model for discrete element simulations of sphere assemblies

    NASA Astrophysics Data System (ADS)

    Kuhn, Matthew R.

    2014-03-01

    The rolling resistance between a pair of contacting particles can be modeled with two mechanisms. The first mechanism, already widely addressed in the DEM literature, involves a contact moment between the particles. The second mechanism involves a reduction of the tangential contact force, but without a contact moment. This type of rotational resistance, termed creep-friction, is the subject of the paper. Within the creep-friction literature, the term “creep” does not mean a viscous mechanism, but rather connotes a slight slip that accompanies rolling. Two extremes of particle motions bound the range of creep-friction behaviors: a pure tangential translation is modeled as a Cattaneo-Mindlin interaction, whereas prolonged steady-state rolling corresponds to the traditional wheel-rail problem described by Carter, Poritsky, and others. DEM simulations, however, are dominated by the transient creep-friction rolling conditions that lie between these two extremes. A simplified model is proposed for the three-dimensional transient creep-friction rolling of two spheres. The model is an extension of the work of Dahlberg and Alfredsson, who studied the two-dimensional interactions of disks. The proposed model is applied to two different systems: a pair of spheres and a large dense assembly of spheres. Although creep-friction can reduce the tangential contact force that would otherwise be predicted with Cattaneo-Mindlin theory, a significant force reduction occurs only when the rate of rolling is much greater than the rate of translational sliding and only after a sustained period of rolling. When applied to the deviatoric loading of an assembly of spheres, the proposed creep-friction model has minimal effect on macroscopic strength or stiffness. At the micro-scale of individual contacts, creep-friction does have a modest influence on the incremental contact behavior, although the aggregate effect on the assembly's behavior is minimal.

  17. RAFT: A simulator for ReActive Flow and Transport of groundwater contaminants

    SciTech Connect

    Chilakapati, A

    1995-07-01

    This report documents the use of the simulator RAFT for the ReActive flow and Transport of groundwater contaminants. RAFT can be used as a predictive tool in the design and analysis of laboratory and field experiments or it can be used for the estimation of model/process parameters from experiments. RAFT simulates the reactive transport of groundwater contaminants in one, two-, or three-dimensions and it can model user specified source/link configurations and arbitrary injection strategies. A suite of solvers for transport, reactions and regression are employed so that a combination of numerical methods best suited for a problem can be chosen. User specified coupled equilibrium and kinetic reaction systems can be incorporated into RAFT. RAFT is integrated with a symbolic computational language MAPLE, to automate code generation for arbitrary reaction systems. RAFT is expected to be used as a simulator for engineering design for field experiments in groundwater remediation including bioremediation, reactive barriers and redox manipulation. As an integrated tool with both the predictive ability and the ability to analyze experimental data, RAFT can help in the development of remediation technologies, from laboratory to field.

  18. Reactive Molecular Dynamics Simulations of the Silanization of Silica Substrates by Methoxysilanes and Hydroxysilanes.

    PubMed

    Deetz, Joshua D; Ngo, Quynh; Faller, Roland

    2016-07-19

    We perform reactive molecular dynamics simulations of monolayer formation by silanes on hydroxylated silica substrates. Solutions composed of alkylmethoxysilanes or alkylhydroxysilanes in hexane are placed in contact with a hydroxylated silica surface and simulated using a reactive force field (ReaxFF). In particular, we have modeled the deposition of butyl-, octyl-, and dodecyltrimethoxysilane to observe the dependence of alkylsilyl chain length on monolayer formation. We additionally modeled silanization using dodecyltrihydroxysilane, which allows for the comparison of two grafting mechanisms of alkoxysilanes: (1) direct condensation of alkoxysilane with surface-bound silanols and (2) a two-step hydrolysis-condensation mechanism. To emulate an infinite reservoir of reactive solution far away from the substrate, we have developed a method in which new precursor molecules are periodically added to a region of the simulation box located away from the surface. It is determined that the contact angle of alkyl tails bound to the surface is dependent on their grafting density. During the early stages of grafting alkoxy- and hydroxysilanes to the substrate, a preference is shown for silanes to condense with silanols further from the substrate surface and also close to neighboring surface-bound silanols. The kinetics of silica silanization by hydroxysilanes was observed to be much faster than for methoxysilanes. However, the as-deposited hydroxysilane monolayers show similar morphological characteristics to those formed by methoxysilanes. PMID:27351376

  19. Simulation studies of plasma waves in the electron foreshock - The transition from reactive to kinetic instability

    NASA Astrophysics Data System (ADS)

    Dum, C. T.

    1990-06-01

    Particle simulation experiments were used to analyze the electron beam-plasma instability. It is shown that there is a transition from the reactive state of the electron beam-plasma instability to the kinetic instability of Langmuir waves. Quantitative tests, which include an evaluation of the dispersion relation for the evolving non-Maxwellian beam distribution, show that a quasi-linear theory describes the onset of this transition and applies again fully to the kinetic stage. This stage is practically identical to the late stage seen in simulations of plasma waves in the electron foreshock described by Dum (1990).

  20. Simulation studies of plasma waves in the electron foreshock - The transition from reactive to kinetic instability

    NASA Technical Reports Server (NTRS)

    Dum, C. T.

    1990-01-01

    Particle simulation experiments were used to analyze the electron beam-plasma instability. It is shown that there is a transition from the reactive state of the electron beam-plasma instability to the kinetic instability of Langmuir waves. Quantitative tests, which include an evaluation of the dispersion relation for the evolving non-Maxwellian beam distribution, show that a quasi-linear theory describes the onset of this transition and applies again fully to the kinetic stage. This stage is practically identical to the late stage seen in simulations of plasma waves in the electron foreshock described by Dum (1990).

  1. Simulation of reactive transport of uranium(VI) in groundwater with variable chemical conditions

    USGS Publications Warehouse

    Curtis, G.P.; Davis, J.A.; Naftz, D.L.

    2006-01-01

    The reactive transport of U(VI) in a shallow alluvial aquifer beneath a former U(VI) mill located near Naturita, CO, was simulated using a surface complexation model (SCM) to describe U(VI) adsorption. The groundwater had variable U(VI) concentrations (0.01-20 ??M), variable alkalinity (2.5-18 meq/L), and a nearly constant pH equal to 7.1. U(VI) KD values decreased with increasing U(VI) and alkalinity, and these parameters were more important than sediment variability in controlling KD values. Reactive transport simulations were fit to the observed U(VI) and alkalinity by varying the concentration of U(VI) and alkalinity in recharge at the source area. Simulated KD values varied temporally and spatially because of the differential transport of U(VI) and alkalinity and the nonlinearity of U(VI) adsorption. The model also simulated the observed U(VI) tailing, which would not be expected from a constant KD model. The simulated U(VI) concentrations were sensitive to the recharge flux because of the increased flux of U(VI) to the aquifer. The geochemical behavior of U(VI) was most sensitive to the alkalinity and was relatively insensitive to pH.

  2. An extended-Lagrangian scheme for charge equilibration in reactive molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Nomura, Ken-ichi; Small, Patrick E.; Kalia, Rajiv K.; Nakano, Aiichiro; Vashishta, Priya

    2015-07-01

    Reactive molecular dynamics (RMD) simulations describe chemical reactions at orders-of-magnitude faster computing speed compared with quantum molecular dynamics (QMD) simulations. A major computational bottleneck of RMD is charge-equilibration (QEq) calculation to describe charge transfer between atoms. Here, we eliminate the speed-limiting iterative minimization of the Coulombic energy in QEq calculation by adapting an extended-Lagrangian scheme that was recently proposed in the context of QMD simulations, Souvatzis and Niklasson (2014). The resulting XRMD simulation code drastically improves energy conservation compared with our previous RMD code, Nomura et al. (2008), while substantially reducing the time-to-solution. The XRMD code has been implemented on parallel computers based on spatial decomposition, achieving a weak-scaling parallel efficiency of 0.977 on 786,432 IBM Blue Gene/Q cores for a 67.6 billion-atom system.

  3. Development of a New and Fast Linear Solver for Multi-component Reactive Transport Simulation

    NASA Astrophysics Data System (ADS)

    Qiao, C.; Li, L.; Bao, C.; Hu, X.; Johns, R.; Xu, J.

    2013-12-01

    Reactive transport models (RTM) have been extensively used to understand the coupling between solute transport and (bio) geochemical reactions in complex earth systems. RTM typically involves a large number of primary and secondary species with a complex reaction network in large domains. The computational expenses increase significantly with the number of grid blocks and the number of chemical species. Within both the operator splitting approach (OS) and the global implicit approach (GI) that are commonly used, the steps that involve Newton-Raphson method are typically one of the most time-consuming parts (up to 80% to 90% of CPU times). Under such circumstances, accelerating reactive transport simulation is very essential. In this research, we present a physics-based linear system solution strategy for general reactive transport models with many species. We observed up to five times speed up for the linear solver portion of the simulations in our test cases. Our new linear solver takes advantage of the sparsity of the Jacobian matrix arising from the reaction network. The Jacobian matrix for the speciation problem is typically considered as a dense matrix and solved with a direct method such as Gaussian elimination. For the reactive transport problem, the graph of the local Jacobian matrix has a one-to-one correspondence to the reaction network graph. The Jacobian matrix is commonly sparse and has the same sparsity structure for the same reaction network. We developed a strategy that performs a minimum degree of reordering and symbolic factorization to determine the non-zero pattern at the beginning of the OS and GI simulation. During the speciation calculation in OS, we calculate the L and U factors and solve the triangular matrices according to the non-zero pattern. For GI, our strategy can be applied to inverse the diagonal blocks in the block-Jacobi preconditioner and smoothers of the multigrid preconditioners in iterative solvers. Our strategy is naturally

  4. Uncertainty of simulated groundwater levels arising from stochastic transient climate change scenarios

    NASA Astrophysics Data System (ADS)

    Goderniaux, Pascal; Brouyère, Serge; Blenkinsop, Stephen; Burton, Aidan; Fowler, Hayley; Dassargues, Alain

    2010-05-01

    The evaluation of climate change impact on groundwater reserves represents a difficult task because both hydrological and climatic processes are complex and difficult to model. In this study, we present an innovative methodology that combines the use of integrated surface - subsurface hydrological models with advanced stochastic transient climate change scenarios. This methodology is applied to the Geer basin (480 km²) in Belgium, which is intensively exploited to supply the city of Liège (Belgium) with drinking water. The physically-based, spatially-distributed, surface-subsurface flow model has been developed with the finite element model HydroGeoSphere . The simultaneous solution of surface and subsurface flow equations in HydroGeoSphere, as well as the internal calculation of the actual evapotranspiration as a function of the soil moisture at each node of the evaporative zone, enables a better representation of interconnected processes in all domains of the catchment (fully saturated zone, partially saturated zone, surface). Additionally, the use of both surface and subsurface observed data to calibrate the model better constrains the calibration of the different water balance terms. Crucially, in the context of climate change impacts on groundwater resources, the evaluation of groundwater recharge is improved. . This surface-subsurface flow model is combined with advanced climate change scenarios for the Geer basin. Climate change simulations were obtained from six regional climate model (RCM) scenarios assuming the SRES A2 greenhouse gases emission (medium-high) scenario. These RCM scenarios were statistically downscaled using a transient stochastic weather generator technique, combining 'RainSim' and the 'CRU weather generator' for temperature and evapotranspiration time series. This downscaling technique exhibits three advantages compared with the 'delta change' method usually used in groundwater impact studies. (1) Corrections to climate model output are

  5. Atomistic Simulations of Chemical Reactivity of TATB Under Thermal and Shock Conditions

    SciTech Connect

    Manaa, M R; Reed, E J; Fried, L E

    2009-09-23

    The study of chemical transformations that occur at the reactive shock front of energetic materials provides important information for the development of predictive models at the grain-and continuum scales. A major shortcoming of current high explosives models is the lack of chemical kinetics data of the reacting explosive in the high pressure and temperature regimes. In the absence of experimental data, long-time scale atomistic molecular dynamics simulations with reactive chemistry become a viable recourse to provide an insight into the decomposition mechanism of explosives, and to obtain effective reaction rate laws. These rates can then be incorporated into thermo-chemical-hydro codes (such as Cheetah linked to ALE3D) for accurate description of the grain and macro scales dynamics of reacting explosives. In this talk, I will present quantum simulations of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) crystals under thermal decomposition (high density and temperature) and shock compression conditions. This is the first time that condensed phase quantum methods have been used to study the chemistry of insensitive high explosives. We used the quantum-based, self-consistent charge density functional tight binding method (SCC{_}DFTB) to calculate the interatomic forces for reliable predictions of chemical reactions, and to examine electronic properties at detonation conditions for a relatively long time-scale on the order of several hundreds of picoseconds. For thermal decomposition of TATB, we conducted constant volume-temperature simulations, ranging from 0.35 to 2 nanoseconds, at {rho} = 2.87 g/cm{sup 3} at T = 3500, 3000, 2500, and 1500 K, and {rho} = 2.9 g/cm{sup 3} and 2.72 g/cm{sup 3}, at T = 3000 K. We also simulated crystal TATB's reactivity under steady overdriven shock compression using the multi-scale shock technique. We conducted shock simulations with specified shock speeds of 8, 9, and 10 km/s for up to 0.43 ns duration, enabling us to track the

  6. Transient Simulation of Speed-No Load Conditions With An Open-Source Based C++ Code

    NASA Astrophysics Data System (ADS)

    Casartelli, E.; Mangani, L.; Romanelli, G.; Staubli, T.

    2014-03-01

    Modern reversible pump-turbines can start in turbine operation very quickly, i.e. within few minutes. Unfortunately no clear design rules for runners with a stable start-up are available, so that certain machines can present unstable characteristics which lead to oscillations in the hydraulic system during synchronization. The so-called S-shape, i.e. the unstable characteristic in turbine brake operation, is defined by the change of sign of the slope of the head curve. In order to assess and understand this kind of instabilities with CFD, fast and reliable methods are needed. Using a 360 degrees model including the complete machine from spiral casing to draft tube the capabilities of a newly developed in-house tool are presented. An ad-hoc simulation is performed from no-load conditions into the S-shape in transient mode and using moving-mesh capabilities, thus being able to capture the opening process of the wicket gates, for example like during start-up. Beside the presentation of the computational methodology, various phenomena encounterd are analyzed and discussed, comparing them with measured and previously computed data, in order to show the capabilities of the developed procedure. Insight in detected phenomena is also given for global data like frequencies of vortical structures and local flow patterns.

  7. Large-eddy simulation of the transient and near-equilibrium behavior of precipitating shallow convection

    NASA Astrophysics Data System (ADS)

    Seifert, Axel; Heus, Thijs; Pincus, Robert; Stevens, Bjorn

    2015-12-01

    Large-eddy simulation is used to study the sensitivity of trade wind cumulus clouds to perturbations in cloud droplet number concentrations. We find that the trade wind cumulus system approaches a radiative-convective equilibrium state, modified by net warming and drying from imposed large-scale advective forcing. The system requires several days to reach equilibrium when cooling rates are specified but much less time, and with less sensitivity to cloud droplet number density, when radiation depends realistically on the vertical distribution of water vapor. The transient behavior and the properties of the near-equilibrium cloud field depend on the microphysical state and therefore on the cloud droplet number density, here taken as a proxy for the ambient aerosol. The primary response of the cloud field to changes in the cloud droplet number density is deepening of the cloud layer. This deepening leads to a decrease in relative humidity and a faster evaporation of small clouds and cloud remnants constituting a negative lifetime effect. In the near-equilibrium regime, the decrease in cloud cover compensates much of the Twomey effect, i.e., the brightening of the clouds, and the overall aerosol effect on the albedo of the organized precipitating cumulus cloud field is small.

  8. Simulation of LMFBR pump transients and comparison to LOF that occurred at EBR-II

    SciTech Connect

    Koenig, F.F.; Dean, E.M.

    1985-01-01

    In a large LMFBR plant design, a number of pumps in parallel will feed the core. It must be demonstrated that the plant can continue to operate with the loss of one of the primary pumps. It is desirable not to have check valves in the loop from a reliability and economic standpoint. Simulations have been made to determine the consequences of a loss of one pump in a four-loop pool plant in which no plant protection action is taken. This analysis would be used to determine the required power rundown that would accompany pump loss. The two primary centrifugal pumps in EBR-II feed the core and blanket plenums in two parallel flow paths. The loss of one pump will result in decrease core flow and reverse flow through the down pump since no check valves are present in the system. For a large pool plant with four primary pumps, the loss of one pump will also result in reverse flow through the down pump if check valves of flow diodes are not included. The resulting flow transient has been modeled for EBR-II and the large plant using the DNSP program.

  9. An 8-node tetrahedral finite element suitable for explicit transient dynamic simulations

    SciTech Connect

    Key, S.W.; Heinstein, M.W.; Stone, C.M.

    1997-12-31

    Considerable effort has been expended in perfecting the algorithmic properties of 8-node hexahedral finite elements. Today the element is well understood and performs exceptionally well when used in modeling three-dimensional explicit transient dynamic events. However, the automatic generation of all-hexahedral meshes remains an elusive achievement. The alternative of automatic generation for all-tetrahedral finite element is a notoriously poor performer, and the 10-node quadratic tetrahedral finite element while a better performer numerically is computationally expensive. To use the all-tetrahedral mesh generation extant today, the authors have explored the creation of a quality 8-node tetrahedral finite element (a four-node tetrahedral finite element enriched with four midface nodal points). The derivation of the element`s gradient operator, studies in obtaining a suitable mass lumping and the element`s performance in applications are presented. In particular, they examine the 80node tetrahedral finite element`s behavior in longitudinal plane wave propagation, in transverse cylindrical wave propagation, and in simulating Taylor bar impacts. The element only samples constant strain states and, therefore, has 12 hourglass modes. In this regard, it bears similarities to the 8-node, mean-quadrature hexahedral finite element. Given automatic all-tetrahedral meshing, the 8-node, constant-strain tetrahedral finite element is a suitable replacement for the 8-node hexahedral finite element and handbuilt meshes.

  10. Transient Simulation of Liquid Rocket Engines: A Step Towards a More Educated Propellant Choice between Kerosene and Methane

    NASA Astrophysics Data System (ADS)

    Manfletti, C.

    2004-10-01

    It is renowned that transient simulation is a powerful tool which reveals fundamental characteristics of any liquid engine. Using the program TLR-Sim (Transient Liquid Rocket Engine Simulator), whose development has recently begun, both LOX/Kerosene and LOX/Methane engine components have been closer examined whilst seeking for a clear indication of advantages associated with the use of one or the other in a number of potential engine applications. Results of the performed simulations are presented and commented. The program TLR-Sim and its development are shortly presented. A short summary of the program structure and main characteristics precedes the detailed engine analysis and comparison. A brief conclusion will follow, outlining both the main results of the inspection and a future roadmap for a subsequent program evolution.

  11. An RL10A-3-3A rocket engine model using the rocket engine transient simulator (ROCETS) software

    NASA Technical Reports Server (NTRS)

    Binder, Michael

    1993-01-01

    Steady-state and transient computer models of the RL10A-3-3A rocket engine have been created using the Rocket Engine Transient Simulation (ROCETS) code. These models were created for several purposes. The RL10 engine is a critical component of past, present, and future space missions; the model will give NASA an in-house capability to simulate the performance of the engine under various operating conditions and mission profiles. The RL10 simulation activity is also an opportunity to further validate the ROCETS program. The ROCETS code is an important tool for modeling rocket engine systems at NASA Lewis. ROCETS provides a modular and general framework for simulating the steady-state and transient behavior of any desired propulsion system. Although the ROCETS code is being used in a number of different analysis and design projects within NASA, it has not been extensively validated for any system using actual test data. The RL10A-3-3A has a ten year history of test and flight applications; it should provide sufficient data to validate the ROCETS program capability. The ROCETS models of the RL10 system were created using design information provided by Pratt & Whitney, the engine manufacturer. These models are in the process of being validated using test-stand and flight data. This paper includes a brief description of the models and comparison of preliminary simulation output against flight and test-stand data.

  12. Comparing transient, accelerated, and equilibrium simulations of the last 30 000 years with the GENIE-1 model

    NASA Astrophysics Data System (ADS)

    Lunt, D. J.; Williamson, M. S.; Valdes, P. J.; Lenton, T. M.

    2006-06-01

    We examine several aspects of the ocean-atmosphere system over the last 30 000 years, by carrying out simulations with prescribed ice-sheets, atmospheric CO2 concentration, and orbital parameters. We use the GENIE-1 model with a geostrophic ocean, dynamic sea-ice, an energy balance atmosphere, and a land-surface scheme with fixed vegetation. A transient simulation, with boundary conditions derived from ice-core records and ice-sheet reconstructions, is compared with equilibrium snapshot simulations, including the Last Glacial Maximum (21 000 years before present; 21 kyrBP), mid-Holocene (6 kyrBP) and pre-industrial. The equilibrium snapshot surface temperatures are all very similar to their corresponding time period in the transient simulation, suggesting that in the last 30 000 years, the ocean-atmosphere system has been close to equilibrium with its boundary conditions. We investigate the method of accelerating the boundary conditions of a transient simulation and find that the Southern Ocean is the region most affected by the acceleration. The Northern Hemisphere, even with a factor of 10 acceleration, is relatively unaffected.

  13. Investigation of the groundwater system at Masaya Caldera, Nicaragua, using transient electromagnetics and numerical simulation

    USGS Publications Warehouse

    MacNeil, R.E.; Sanford, W.E.; Connor, C.B.; Sandberg, S.K.; Diez, M.

    2007-01-01

    The distribution of groundwater beneath Masaya Volcano, in Nicaragua, and its surrounding caldera was characterized using the transient electromagnetic method (TEM). Multiple soundings were conducted at 30 sites. Models of the TEM data consistently indicate a resistive layer that is underlain by one or more conductive layers. These two layers represent the unsaturated and saturated zones, respectively, with the boundary between them indicating the water-table elevation. A map of the TEM data shows that the water table in the caldera is a subdued replica of the topography, with higher elevations beneath the edifice in the south-central caldera and lower elevations in the eastern caldera, coinciding with the elevation of Laguna de Masaya. These TEM data, combined with regional hydrologic data, indicate that the caldera in hydrologically isolated from the surrounding region, with as much as 60??m of difference in elevation of the groundwater table across caldera-bounding faults. The water-table information and estimates of fluxes of water through the system were used to constrain a numerical simulation of groundwater flow. The simulation results indicate that basalt flows in the outer parts of the caldera have a relatively high transmissivity, whereas the central edifice has a substantially lower transmissivity. A layer of relatively high transmissivity must be present at depth within the edifice in order to deliver the observed flux of water and steam to the active vent. This hydrologic information about the caldera provides a baseline for assessing the response of this isolated groundwater system to future changes in magmatic activity. ?? 2007.

  14. Analytical resolution of the reactive diffusion equation for transient electronics including materials whose porosity value changes in terms of their thickness

    NASA Astrophysics Data System (ADS)

    Vargas Toro, Agustín.

    2014-05-01

    Transient electronic devices are a new technology development whose main characteristic is that its components can disappear in a programmed and controlled way, which means such devices have a pre-engineered service life. Nowadays, transient electronics have a large application field, involving from the reduction of e-waste in the planet until the development of medical instruments and implants that can be discarded when the patients do not need it anymore, avoiding the trouble of having an extra procedure for them. These devices must be made from biocompatible materials avoiding long-term adverse effects in the environment and patients. It is fundamental to develop an analytical model that allows describing the behavior of these materials considering cases which its porosity may be constant or not, in presence of water or any other biofluid. In order to accomplish this analysis was solve the reactive diffusion equation based on Bromwich's integral and the Residue theorem for two material cases, those whose porosity is constant, and those whose porosity increases linearly in terms of its thickness, where was found a general expression. This allows to the analysis of the relation of the electric resistance (per unit length) and the rate of dissolution of the material.

  15. Reactive simulation of the chemistry behind the condensed-phase ignition of RDX from hot spots.

    PubMed

    Joshi, Kaushik L; Chaudhuri, Santanu

    2015-07-28

    Chemical events that lead to thermal initiation and spontaneous ignition of the high-pressure phase of RDX are presented using reactive molecular dynamics simulations. In order to initiate the chemistry behind thermal ignition, approximately 5% of RDX crystal is subjected to a constant temperature thermal pulse for various time durations to create a hot spot. After application of the thermal pulse, the ensuing chemical evolution of the system is monitored using reactive molecular dynamics under adiabatic conditions. Thermal pulses lasting longer than certain time durations lead to the spontaneous ignition of RDX after an incubation period. For cases where the ignition is observed, the incubation period is dominated by intermolecular and intramolecular hydrogen transfer reactions. Contrary to the widely accepted unimolecular models of initiation chemistry, N-N bond dissociations that produce NO2 species are suppressed in the condensed phase. The gradual temperature and pressure increase in the incubation period is accompanied by the accumulation of short-lived, heavier polyradicals. The polyradicals contain intact triazine rings from the RDX molecules. At certain temperatures and pressures, the polyradicals undergo ring-opening reactions, which fuel a series of rapid exothermic chemical reactions leading to a thermal runaway regime with stable gas-products such as N2, H2O and CO2. The evolution of the RDX crystal throughout the thermal initiation, incubation and thermal runaway phases observed in the reactive simulations contains a rich diversity of condensed-phase chemistry of nitramines under high-temperature/pressure conditions. PMID:26123323

  16. THC-MP: High performance numerical simulation of reactive transport and multiphase flow in porous media

    NASA Astrophysics Data System (ADS)

    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.

  17. Numerical simulation of reactive processes in an experiment with partially saturated bentonite.

    PubMed

    Xie, Mingliang; Bauer, Sebastian; Kolditz, Olaf; Nowak, Thomas; Shao, Hua

    2006-02-01

    Bentonites are preferred materials for use as engineered barriers for high-level nuclear waste repositories. Simulation of geochemical processes in bentonite is therefore important for long-term safety assessment of those repositories. In this work, the porewater chemistry of a bentonite sample subject to simultaneous heating and hydration, as studied by Cuevas et al. [Cuevas, J., Villar, M., Fernández, A., Gómez, P., Martín, P., 1997. Porewaters extracted from compacted bentonite subjected to simultaneous heating and hydration. Applied Geochemistry 12, 473-481.], was assessed with a non-isothermal reactive transport model by coupling the geochemical software PHREEQC2 with the object-oriented FEM simulator GeoSys/RockFlow. Reactive transport modelling includes heat transport, two-phase flow, multicomponent transport and geochemical reactions in the liquid phase, i.e. ion exchange, mineral dissolution/precipitation and equilibrium reactions. Simulations show that the easily soluble minerals in bentonite determine the porewater chemistry. Temperature affects both two-phase flow and geochemical reactions. Porosity change due to dissolution/precipitation is low during the experiment. However, changes of the effective porosity caused by bentonite swelling can be very large. The simulated results agree well with the experimental data. PMID:16377027

  18. Simulating MODFLOW-based reactive transport under radially symmetric flow conditions.

    PubMed

    Wallis, Ilka; Prommer, Henning; Post, Vincent; Vandenbohede, Alexander; Simmons, Craig T

    2013-01-01

    Radially symmetric flow and solute transport around point sources and sinks is an important specialized topic of groundwater hydraulics. Analysis of radial flow fields is routinely used to determine heads and flows in the vicinity of point sources or sinks. Increasingly, studies also consider solute transport, biogeochemical processes, and thermal changes that occur in the vicinity of point sources/sinks. Commonly, the analysis of hydraulic processes involves numerical or (semi-) analytical modeling methods. For the description of solute transport, analytical solutions are only available for the most basic transport phenomena. Solving advanced transport problems numerically is often associated with a significant computational burden. However, where axis-symmetry applies, computational cost can be decreased substantially in comparison with full three-dimensional (3D) solutions. In this study, we explore several techniques of simulating conservative and reactive transport within radial flow fields using MODFLOW as the flow simulator, based on its widespread use and ability to be coupled with multiple solute and reactive transport codes of different complexity. The selected transport simulators are MT3DMS and PHT3D. Computational efficiency and accuracy of the approaches are evaluated through comparisons with full 2D/3D model simulations, analytical solutions, and benchmark problems. We demonstrate that radial transport models are capable of accurately reproducing a wide variety of conservative and reactive transport problems provided that an adequate spatial discretization and advection scheme is selected. For the investigated test problems, the computational load was substantially reduced, with the improvement varying, depending on the complexity of the considered reaction network. PMID:22900478

  19. Otolith Growth and macular Carbonic Anhydrase Reactivity in larval Fish after Development at simulated Microgravity

    NASA Astrophysics Data System (ADS)

    Baur, U.; Hilbig, R.; Anken, R.

    Otolith growth in terms of mineralisation mainly depends on the enzyme carbonic anhydrase (CA). CA is located in specialized, mitochondria-rich macular cells (ionocytes), which are involved in the endolymphatic ion exchange, and the enzyme is responsible for the provision of the pH-value necessary for otolithic calcium carbonate deposition. Since it has been shown earlier that hypergravity slows down inner ear otolith growth in developing fish via a down-regulation of CA reactivity, we were prompted to elucidate whether (simulated) microgravity would possibly yield opposite effects. Therefore, larval siblings of cichlid fish (Oreochromis mossambicus) were housed in a submersed, two-dimensional clinostat (tube) during their development. Subsequently, the "physical capacity" (i.e., size) of the otoliths was measured, CA was histochemically demonstrated in ionocytes, and enzyme reactivity was determined densitometrically. The respective data will be communicated at the meeting. Acknowledgement: This work was financially supported by the German Aerospace Center (DLR) (FKZ: 50 WB 9997).

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

    NASA Astrophysics Data System (ADS)

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

    2014-03-01

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

  1. Comparing approaches for simulating the reactive transport of U(VI) in ground water

    USGS Publications Warehouse

    Curtis, G.P.; Kohler, M.; Davis, J.A.

    2009-01-01

    The reactive transport of U(VI) in a well-characterized shallow alluvial aquifer at a former U(VI) mill located near Naturita, CO, was predicted for comparative purposes using a surface complexation model (SCM) and a constant K d approach to simulate U(VI) adsorption. The ground water at the site had U(VI) concentrations that ranged from 0.01 to 20 ??M, alkalinities that ranged from 2.5 to 18 meq/L, and a nearly constant pH of 7.1. The SCM used to simulate U(VI) adsorption was previously determined independently using laboratory batch adsorption experiments. Simulations obtained using the SCM approach were compared with simulations that used a constant K d approach to simulate adsorption using previously determined site-specific K d values. In both cases, the ground water flow and transport models used a conceptual model that was previously calibrated to a chloride plume present at the site. Simulations with the SCM approach demonstrated that the retardation factor varied temporally and spatially because of the differential transport of alkalinity and dissolved U(VI) and the nonlinearity of the U(VI) adsorption. The SCM model also simulated a prolonged slow decline in U(VI) concentration, which was not simulated using a constant K d model. Simulations using the SCM approach and the constant K d approach were similar after 20 years of transport but diverged significantly after 60 years. The simulations demonstrate the need for site-specific geochemical information on U(VI) adsorption to produce credible simulations of future transport. ?? 2009 Springer-Verlag.

  2. Effect of simulated gastro-duodenal digestion on the allergenic reactivity of beta-lactoglobulin

    PubMed Central

    2011-01-01

    Background Cow's milk (CM) allergy affects about 2% of infants. The allergenicity of dietary proteins, including those from CM, has been related to their digestibility although the generality of the link and its causality remains to be demonstrated. In this study we use an in vitro digestion system, to investigate the digestibility of β-lactoglobulin (blg) during gastrointestinal transit and to assess the impact of this process on blg allergenic reactivity in CM allergic children. Methods Blg digesta were prepared using an in vitro digestion protocol simulating either gastric digestion alone or followed by duodenal digestion with or without phosphatidylcholine (PC). Biochemical analysis of blg digesta was performed by SDS-PAGE and their concentration was measured by a sandwich ELISA. Assessment of their allergenic reactivity was done in vitro by EAST inhibition, specific basophil activation (basotest) and lymphocyte proliferation (PCNA-flow cytometry) assays using sera and cells from patients allergic to blg and in vivo by skin prick testing (SPT) of these patients. Results Blg was only broken down to smaller peptides after gastro-duodenal digestion although a sizeable amount of intact protein still remained. Digestion did not modify the IgE binding capacity of blg except for gastro-duodenal digestion performed in the absence of PC. These results are consistent with the quantity of intact blg remaining in the digesta. Overall both gastric and gastroduodenal digestion enhanced activation of sensitized basophils and proliferation of sensitized lymphocytes by blg. However, there was a tendency towards reduction in mean diameter of SPT following digestion, the PC alone during phase 1 digestion causing a significant increase in mean diameter. Conclusions Digestion did not reduce the allergenic reactivity of blg to a clinically insignificant extent, PC inhibiting digestion and thereby protecting blg allergenic reactivity. SPT reactivity was reduced compared to blg

  3. High-Performance Reactive Fluid Flow Simulations Using Adaptive Mesh Refinement on Thousands of Processors

    NASA Astrophysics Data System (ADS)

    Calder, A. C.; Curtis, B. C.; Dursi, L. J.; Fryxell, B.; Henry, G.; MacNeice, P.; Olson, K.; Ricker, P.; Rosner, R.; Timmes, F. X.; Tufo, H. M.; Truran, J. W.; Zingale, M.

    We present simulations and performance results of nuclear burning fronts in supernovae on the largest domain and at the finest spatial resolution studied to date. These simulations were performed on the Intel ASCI-Red machine at Sandia National Laboratories using FLASH, a code developed at the Center for Astrophysical Thermonuclear Flashes at the University of Chicago. FLASH is a modular, adaptive mesh, parallel simulation code capable of handling compressible, reactive fluid flows in astrophysical environments. FLASH is written primarily in Fortran 90, uses the Message-Passing Interface library for inter-processor communication and portability, and employs the PARAMESH package to manage a block-structured adaptive mesh that places blocks only where the resolution is required and tracks rapidly changing flow features, such as detonation fronts, with ease. We describe the key algorithms and their implementation as well as the optimizations required to achieve sustained performance of 238 GLOPS on 6420 processors of ASCI-Red in 64-bit arithmetic.

  4. Decoration of gold nanoparticles with cysteine in solution: reactive molecular dynamics simulations.

    PubMed

    Monti, Susanna; Carravetta, Vincenzo; Ågren, Hans

    2016-07-14

    The dynamics of gold nanoparticle functionalization by means of adsorption of cysteine molecules in water solution is simulated through classical reactive molecular dynamics simulations based on an accurately parametrized force field. The adsorption modes of the molecules are characterized in detail disclosing the nature of the cysteine-gold interactions and the stability of the final material. The simulation results agree satisfactorily with recent experimental and theoretical data and confirm previous findings for a similar system. The covalent attachments of the molecules to the gold support are all slow physisorptions followed by fast chemisorptions. However, a great variety of binding arrangements can be observed. Interactions with the adsorbate caused surface modulations in terms of adatoms and dislocations which contributed to strengthen the cysteine adsorption. PMID:27305447

  5. Cerebral blood flow and CO/sub 2/ reactivity in transient ischemic attacks: comparison between TIAs due to the ICA occlusion and ICA mild stenosis

    SciTech Connect

    Tsuda, Y.; Kimura, K.; Yoneda, S.; Etani, H.; Asai, T.; Nakamura, M.; Abe, H.

    1983-01-01

    Hemispheric mean cerebral blood flow (CBF), together with its CO2 reactivity in response to hyperventilation, was investigated in 18 patients with transient ischemic attacks (TIAs) by intraarterial 133Xe injection method in a subacute-chronic stage of the clinical course. In 8 patients, the lesion responsible for symptoms was regarded as unilateral internal carotid artery (ICA) occlusion, and in 10 patients, it was regarded as unilateral ICA mild stenosis (less than 50% stenosis in diameter). Resting flow values were significantly decreased in the affected hemisphere of TIA due to the ICA occlusion as compared with the unaffected hemisphere of the same patient, regarded as the relative control. It was not decreased in the affected hemisphere of TIA due to the ICA mild stenosis as compared with the control. With respect to the responsiveness of CBF to changes in PaCO2, it was preserved in both TIAs, due to the ICA occlusion and ICA mild stenosis. Vasoparalysis was not observed in either types of TIAs in the subacute-chronic stage. However, in the relationship of blood pressure and CO2 reactivity, expressed as delta CBF(%)/delta PaCO2, pressure-dependent CO2 reactivity as a group was observed with significance in 8 cases of TIA due to the ICA occlusion, while no such relationship was noted in 10 cases of TIA due to the ICA mild stenosis. Moreover, clinical features were different between TIAs due to the ICA occlusion and ICA mild stenosis, i.e., more typical, repeatable TIA (6.3 +/- 3.7 times) with shorter duration (less than 30 minutes) was observed in TIAs due to the ICA mild stenosis, while more prolonged, less repeatable TIA (2.4 +/- 1.4 times) was observed in TIAs due to fixed obstruction of the ICA. From these observations, two different possible mechanisms as to the pathogenesis of TIA might be expected.

  6. Decoration of gold nanoparticles with cysteine in solution: reactive molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Monti, Susanna; Carravetta, Vincenzo; Ågren, Hans

    2016-06-01

    The dynamics of gold nanoparticle functionalization by means of adsorption of cysteine molecules in water solution is simulated through classical reactive molecular dynamics simulations based on an accurately parametrized force field. The adsorption modes of the molecules are characterized in detail disclosing the nature of the cysteine-gold interactions and the stability of the final material. The simulation results agree satisfactorily with recent experimental and theoretical data and confirm previous findings for a similar system. The covalent attachments of the molecules to the gold support are all slow physisorptions followed by fast chemisorptions. However, a great variety of binding arrangements can be observed. Interactions with the adsorbate caused surface modulations in terms of adatoms and dislocations which contributed to strengthen the cysteine adsorption.The dynamics of gold nanoparticle functionalization by means of adsorption of cysteine molecules in water solution is simulated through classical reactive molecular dynamics simulations based on an accurately parametrized force field. The adsorption modes of the molecules are characterized in detail disclosing the nature of the cysteine-gold interactions and the stability of the final material. The simulation results agree satisfactorily with recent experimental and theoretical data and confirm previous findings for a similar system. The covalent attachments of the molecules to the gold support are all slow physisorptions followed by fast chemisorptions. However, a great variety of binding arrangements can be observed. Interactions with the adsorbate caused surface modulations in terms of adatoms and dislocations which contributed to strengthen the cysteine adsorption. Electronic supplementary information (ESI) available: Different views of the AuNP surface coverage. Distance map describing the position of each molecule in relation to the others on the AuNP (alpha carbon distances). See DOI: 10.1039/C

  7. Compressible, diffusive, reactive flow simulations of the double Mach reflection phenomenon

    NASA Astrophysics Data System (ADS)

    Ziegler, J. L.; Deiterding, R.; Shepherd, J. E.; Pullin, D. I.

    2010-11-01

    We describe direct numerical simulations of the multi-component, compressible, reactive Navier-Stokes equations in two spatial dimensions. The simulations utilize a hybrid, WENO/centered-difference numerical method, with low numerical dissipation, high-order shock-capturing, and structured adaptive mesh refinement (SAMR). These features enable resolution of diffusive processes within reaction zones. A series of one- and two-dimensional test problems are used to verify the implementation, specifically the high-order accuracy of the diffusion terms, including a viscous shock wave, the decaying Lamb-Oseen vortex, laminar flame and unstable ZND detonation. High-resolution simulations are discussed of the reactive double Mach reflection phenomenon. The diffusive scales (shear/mixing/boundary layers and flame thicknesses) and weak shocks are resolved while the strong shocks emanating from the triple points are captured. Additionally, a minimally reduced chemistry and transport model for hydrocarbon detonation is used to accurately capture the induction time, chemical relaxation, and the diffusive mixing within vortical structures evolving from the triple-point shear layer.

  8. Multicomponent reactive transport simulation of the Elder problem: Effects of chemical reactions on salt plume development

    NASA Astrophysics Data System (ADS)

    Post, V. E. A.; Prommer, H.

    2007-10-01

    A numerical modeling approach was used to investigate the relevancy of the feedback mechanisms between geochemical reactions and variable density flow during free convection. The problem was studied by reformulating the classic Elder problem as a reactive multicomponent transport problem. It was found that for the studied system, the importance of this feedback decreased with increasing density contrast between intruding salinized water and the ambient fresh water body. For the smaller density contrasts, the flow patterns that develop during intrusion in the reactive simulations are characterized by different convection cells, higher rates of plume descent, and an increase in the total mass of solutes by up to 22% at the end of the simulation compared to the nonreactive simulations. For field situations, the results suggest that it may be necessary to consider the feedback between reactions and variable density flow where subtle density variations drive flow such as in contaminant plumes. For seawater intrusion problems, however, the feedback mechanism appears to be negligible for most cases.

  9. Simulation of geochemical localization using a multi-porosity reactive transport approach

    NASA Astrophysics Data System (ADS)

    Soler, Joaquim; Luquot, Linda; Martinez-Perez, Laura; Saaltink, Maarten; De Gaspari, Francesca; Carrera, Jesus

    2016-04-01

    Results of reactive transport laboratory experiments often suggest that pore scale heterogeneity induces localization of reactions (the generation of local micro environments favoring reactions that would not occur in a well-mixed Representative Elementary Volume, REV). Multi-Rate Mass Transfer (MRMT), which has been employed to reproduce hydrodynamic heterogeneity, may also be used to simulate geochemical localization. We extended the Water Mixing Approach (WMA) designed for single porosity media, to simulate chemical reactions caused by the mixing of mobile and immobile zones. The method is termed Multi-Rate Water Mixing (MRWM). The MRWM approach was employed to simulate laboratory experiments of CO2-rich brine transport through carbonate rich samples (Luquot et al. 2016). Chemical heterogeneity in space was reproduced by varying the mineral assemblages in immobile regions. This enabled us to reproduce the generally low pH environment while allowing for high pH local zones required for the localized precipitation of kaolinite, which has been observed in reality, but cannot be modeled with conventional reactive transport formulations. The resulting model is very rich, in that it can reproduce a broad range of pore scale processes in a Darcy scale model, and complex, in that the interaction between chemical kinetics and immobile zones physical parameters is non-trivial.

  10. Early stage oxynitridation process of Si(001) surface by NO gas: Reactive molecular dynamics simulation study

    NASA Astrophysics Data System (ADS)

    Cao, Haining; Srivastava, Pooja; Choi, Keunsu; Kim, Seungchul; Lee, Kwang-Ryeol

    2016-03-01

    Initial stage of oxynitridation process of Si substrate is of crucial importance in fabricating the ultrathin gate dielectric layer of high quality in advanced MOSFET devices. The oxynitridation reaction on a relaxed Si(001) surface is investigated via reactive molecular dynamics (MD) simulation. A total of 1120 events of a single nitric oxide (NO) molecule reaction at temperatures ranging from 300 to 1000 K are statistically analyzed. The observed reaction kinetics are consistent with the previous experimental or calculation results, which show the viability of the reactive MD technique to study the NO dissociation reaction on Si. We suggest the reaction pathway for NO dissociation that is characterized by the inter-dimer bridge of a NO molecule as the intermediate state prior to NO dissociation. Although the energy of the inter-dimer bridge is higher than that of the intra-dimer one, our suggestion is supported by the ab initio nudged elastic band calculations showing that the energy barrier for the inter-dimer bridge formation is much lower. The growth mechanism of an ultrathin Si oxynitride layer is also investigated via consecutive NO reactions simulation. The simulation reveals the mechanism of self-limiting reaction at low temperature and the time evolution of the depth profile of N and O atoms depending on the process temperature, which would guide to optimize the oxynitridation process condition.

  11. Experimental Study and Simulation of W7-AS Transient MHD Modes

    SciTech Connect

    Pokol, G.; Papp, G.; Por, G.; Zoletnik, S.; Weller, A.

    2008-03-19

    Transient MHD modes present in pure ECRH W7-AS plasmas have been shown to be in correlation with transient transport events (ELM-like modes). Here the spatial structure of the individual transients is analyzed using short-time Fourier transform and continuous analytical wavelet transform based techniques. Processing of Mirnov coil data partly confirms the properties derived from earlier, simpler analyses. Theoretical explanation of the properties of these modes (spatial structure and rapid damping) is attempted by models based involving drift-Alfven turbulence or shear Alfven waves.

  12. Comparing transient, accelerated, and equilibrium simulations of the last 30 000 years with the GENIE-1 model

    NASA Astrophysics Data System (ADS)

    Lunt, D. J.; Williamson, M. S.; Valdes, P. J.; Lenton, T. M.; Marsh, R.

    2006-11-01

    We examine several aspects of the ocean-atmosphere system over the last 30 000 years, by carrying out simulations with prescribed ice sheets, atmospheric CO2 concentration, and orbital parameters. We use the GENIE-1 model with a frictional geostrophic ocean, dynamic sea ice, an energy balance atmosphere, and a land-surface scheme with fixed vegetation. A transient simulation, with boundary conditions derived from ice-core records and ice sheet reconstructions, is compared with equilibrium snapshot simulations, including the Last Glacial Maximum (21 000 years before present; 21 kyrBP), mid-Holocene (6 kyrBP) and pre-industrial. The equilibrium snapshot simulations are all very similar to their corresponding time period in the transient simulation, indicating that over the last 30 000 years, the model's ocean-atmosphere system is close to equilibrium with its boundary conditions. However, our simulations neglect the transfer of fresh water from and to the ocean, resulting from the growth and decay of ice sheets, which would, in reality, lead to greater disequilibrium. Additionally, the GENIE-1 model exhibits a rather limited response in terms of its Atlantic Meridional Overturning Circulation (AMOC) over the 30 000 years; a more sensitive AMOC would also be likely to lead to greater disequilibrium. We investigate the method of accelerating the boundary conditions of a transient simulation and find that the Southern Ocean is the region most affected by the acceleration. The Northern Hemisphere, even with a factor of 10 acceleration, is relatively unaffected. The results are robust to changes to several tunable parameters in the model. They also hold when a higher vertical resolution is used in the ocean.

  13. Mesoscopic simulations of shock-to-detonation transition in reactive liquid high explosive

    NASA Astrophysics Data System (ADS)

    Maillet, J. B.; Bourasseau, E.; Desbiens, N.; Vallverdu, G.; Stoltz, G.

    2011-12-01

    An extension of the model described in a previous work (see Maillet J. B. et al., EPL, 78 (2007) 68001) based on Dissipative Particle Dynamics is presented and applied to a liquid high explosive (HE), with thermodynamic properties mimicking those of liquid nitromethane. Large scale nonequilibrium simulations of reacting liquid HE with model kinetic under sustained shock conditions allow a better understanding of the shock-to-detonation transition in homogeneous explosives. Moreover, the propagation of the reactive wave appears discontinuous since ignition points in the shocked material can be activated by the compressive waves emitted from the onset of chemical reactions.

  14. Nanobubble collapse on a silica surface in water: billion-atom reactive molecular dynamics simulations.

    PubMed

    Shekhar, Adarsh; Nomura, Ken-ichi; Kalia, Rajiv K; Nakano, Aiichiro; Vashishta, Priya

    2013-11-01

    Cavitation bubbles occur in fluids subjected to rapid changes in pressure. We use billion-atom reactive molecular dynamics simulations on a 163,840-processor BlueGene/P supercomputer to investigate damage caused by shock-induced collapse of nanobubbles in water near an amorphous silica surface. Collapse of an empty bubble generates a high-speed nanojet, which causes pitting on the silica surface. We find pit radii are close to bubble radii, and experiments also indicate linear scaling between them. The gas-filled bubbles undergo partial collapse and, consequently, the damage on the silica surface is mitigated. PMID:24237524

  15. Nanobubble Collapse on a Silica Surface in Water: Billion-Atom Reactive Molecular Dynamics Simulations

    NASA Astrophysics Data System (ADS)

    Shekhar, Adarsh; Nomura, Ken-ichi; Kalia, Rajiv K.; Nakano, Aiichiro; Vashishta, Priya

    2013-11-01

    Cavitation bubbles occur in fluids subjected to rapid changes in pressure. We use billion-atom reactive molecular dynamics simulations on a 163 840-processor BlueGene/P supercomputer to investigate damage caused by shock-induced collapse of nanobubbles in water near an amorphous silica surface. Collapse of an empty bubble generates a high-speed nanojet, which causes pitting on the silica surface. We find pit radii are close to bubble radii, and experiments also indicate linear scaling between them. The gas-filled bubbles undergo partial collapse and, consequently, the damage on the silica surface is mitigated.

  16. Numerical simulation of fracture permeability evolution due to reactive transport and pressure solution processes

    NASA Astrophysics Data System (ADS)

    Watanabe, N.; Sun, Y.; Taron, J.; Shao, H.; Kolditz, O.

    2013-12-01

    Modeling fracture permeability evolution is of great interest in various geotechnical applications including underground waste repositories, carbon capture and storage, and engineered geothermal systems where fractures dominate transport behaviors. In this study, a numerical model is presented to simulate fracture permeability evolution due to reactive transport and pressure solution processes in single fractures. The model was developed within the international benchmarking project for radioactive waste disposals, DECOVALEX 2015 (Task C1). The model combines bulk behavior in pore spaces with intergranular process at asperity contacts. Hydraulic flow and reactive transport including mineral dissolution and precipitation in fracture pore space are simulated using the Galerkin finite element method. A pressure solution model developed by Taron and Elsworth (2010 JGR) is applied to simulating stress-enhanced dissolution, solute exchange with pore space, and volume removal at grain contacts. Fracture aperture and contact area ratio are updated as a result of the pore-space reaction and intergranular dissolution. In order to increase robustness and time step size, relevant processes are monolithically coupled with the simulations. The model is implemented in a scientific open-source project OpenGeoSys (www.opengeosys.org) for numerical simulation of thermo-hydro-mechanical/chemical processes in porous and fractured media. Numerical results are compared to previous experiment performed by Yasuhara et al. (2006) on flow through fractures in the Arkansas novaculite sample. The novaculite is approximated as pure quartz aggregates. Only with fitted quartz dissolution rate constants and solubility is the current model capable of reproducing observed hydraulic aperture reduction and aqueous silicate concentrations. Future work will examine reaction parameters and further validate the model against experimental results.

  17. Decolourisation of simulated reactive dyebath effluents by electrochemical oxidation assisted by UV light.

    PubMed

    López-Grimau, V; Gutiérrez, M C

    2006-01-01

    This study is focused on the optimisation of the electrochemical decolourisation of textile effluents containing reactive dyes with the aim of making feasible-technically and economically-this method at industrial scale. Coloured waters were treated in continuous at low current density, to reduce the electrical consumption. Ti/PtO(x) electrodes were used to oxidize simulated dyebaths prepared with an azo/dichlorotriazine reactive dye (C.I. Reactive Orange 4). The decolourisation yield was dependent on the dyeing electrolyte (NaCl or Na(2)SO(4)). Dyeing effluents which contained from 0.5 to 20 gl(-1) of NaCl reached a high decolourisation yield, depending on the current density, immediately after the electrochemical process. These results were improved when the effluents were stored for several hours under solar light. After the electrochemical treatment the effluents were stored in a tank and exposed under different lighting conditions: UV light, solar light and darkness. The evolution of the decolourisation versus the time of storage was reported and kinetic constants were calculated. The time of storage was significantly reduced by the application of UV light. A dye mineralization study was also carried out on a concentrated dyebath. A TOC removal of 81% was obtained when high current density was applied for a prolonged treatment with recirculation. This treatment required a high electrical consumption. PMID:15893798

  18. One-dimensional-turbulence simulations of reactive Rayleigh-Taylor turbulence

    NASA Astrophysics Data System (ADS)

    Gonzalez, Esteban; Kerstein, Alan; Lignell, David

    2011-11-01

    We consider the problem of reactive Rayleigh-Taylor turbulence in the Boussinesq framework, and model combustion with a reaction-progress-variable method, and a KPP reaction. The interesting feature of this problem is that the interface (flame) between heavy/cold reactants and light/hot products moves against gravity. Such problem is challenging because of the delicate interplay between turbulence, buoyancy, and reactions, and the wide separation between large and small scales. One model that has the capabilities to deal with these challenges is the one-dimensional-turbulence (ODT) model. In this talk, we discuss ODT results for non-reactive and reactive Rayleigh-Taylor turbulence, and compare them with those from direct numerical simulations (DNS). Here, the key advantage of ODT over DNS is that it can be used to explore larger parameter spaces. This work was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences.

  19. Numerical Simulation of Oblique Impacts: Impact Melt and Transient Cavity Size

    NASA Technical Reports Server (NTRS)

    Artemieva, N. A.; Ivanov, B. A.

    2001-01-01

    We present 3D hydrocode numerical modeling for oblique impacts (i) to estimate the melt production and (ii) to trace the evolution of the transient cavity shape till the crater collapse. Additional information is contained in the original extended abstract.

  20. eReaxFF: A Pseudoclassical Treatment of Explicit Electrons within Reactive Force Field Simulations.

    PubMed

    Islam, Md Mahbubul; Kolesov, Grigory; Verstraelen, Toon; Kaxiras, Efthimios; van Duin, Adri C T

    2016-08-01

    We present a computational tool, eReaxFF, for simulating explicit electrons within the framework of the standard ReaxFF reactive force field method. We treat electrons explicitly in a pseudoclassical manner that enables simulation several orders of magnitude faster than quantum chemistry (QC) methods, while retaining the ReaxFF transferability. We delineate here the fundamental concepts of the eReaxFF method and the integration of the Atom-condensed Kohn-Sham DFT approximated to second order (ACKS2) charge calculation scheme into the eReaxFF. We trained our force field to capture electron affinities (EA) of various species. As a proof-of-principle, we performed a set of molecular dynamics (MD) simulations with an explicit electron model for representative hydrocarbon radicals. We establish a good qualitative agreement of EAs of various species with experimental data, and MD simulations with eReaxFF agree well with the corresponding Ehrenfest dynamics simulations. The standard ReaxFF parameters available in the literature are transferrable to the eReaxFF method. The computationally economic eReaxFF method will be a useful tool for studying large-scale chemical and physical systems with explicit electrons as an alternative to computationally demanding QC methods. PMID:27399177

  1. A Modular Computer Code for Simulating Reactive Multi-Species Transport in 3-Dimensional Groundwater Systems

    SciTech Connect

    TP Clement

    1999-06-24

    RT3DV1 (Reactive Transport in 3-Dimensions) is computer code that solves the coupled partial differential equations that describe reactive-flow and transport of multiple mobile and/or immobile species in three-dimensional saturated groundwater systems. RT3D is a generalized multi-species version of the US Environmental Protection Agency (EPA) transport code, MT3D (Zheng, 1990). The current version of RT3D uses the advection and dispersion solvers from the DOD-1.5 (1997) version of MT3D. As with MT3D, RT3D also requires the groundwater flow code MODFLOW for computing spatial and temporal variations in groundwater head distribution. The RT3D code was originally developed to support the contaminant transport modeling efforts at natural attenuation demonstration sites. As a research tool, RT3D has also been used to model several laboratory and pilot-scale active bioremediation experiments. The performance of RT3D has been validated by comparing the code results against various numerical and analytical solutions. The code is currently being used to model field-scale natural attenuation at multiple sites. The RT3D code is unique in that it includes an implicit reaction solver that makes the code sufficiently flexible for simulating various types of chemical and microbial reaction kinetics. RT3D V1.0 supports seven pre-programmed reaction modules that can be used to simulate different types of reactive contaminants including benzene-toluene-xylene mixtures (BTEX), and chlorinated solvents such as tetrachloroethene (PCE) and trichloroethene (TCE). In addition, RT3D has a user-defined reaction option that can be used to simulate any other types of user-specified reactive transport systems. This report describes the mathematical details of the RT3D computer code and its input/output data structure. It is assumed that the user is familiar with the basics of groundwater flow and contaminant transport mechanics. In addition, RT3D users are expected to have some experience in

  2. Severe Accident Sequence Analysis Program: Anticipated transient without scram simulations for Browns Ferry Nuclear Plant Unit 1

    SciTech Connect

    Dallman, R J; Gottula, R C; Holcomb, E E; Jouse, W C; Wagoner, S R; Wheatley, P D

    1987-05-01

    An analysis of five anticipated transients without scram (ATWS) was conducted at the Idaho National Engineering Laboratory (INEL). The five detailed deterministic simulations of postulated ATWS sequences were initiated from a main steamline isolation valve (MSIV) closure. The subject of the analysis was the Browns Ferry Nuclear Plant Unit 1, a boiling water reactor (BWR) of the BWR/4 product line with a Mark I containment. The simulations yielded insights to the possible consequences resulting from a MSIV closure ATWS. An evaluation of the effects of plant safety systems and operator actions on accident progression and mitigation is presented.

  3. An RL10A-3-3A rocket engine model using the Rocket Engine Transient Simulator (ROCETS) software

    NASA Technical Reports Server (NTRS)

    Binder, Michael

    1993-01-01

    The RL10 engine is a critical component of past, present, and future space missions. The paper discusses the RL10A-3-3A engine system and its model created using the ROCETS computer code. The simulation model will give NASA an in-house capability to simulate the performance of the engine under various operating conditions and mission profiles. A comparison of steady-state model predictions with test-stand data is presented together with a comparison of predicted start transient behavior with flight data.

  4. Amaranth peptides from simulated gastrointestinal digestion: antioxidant activity against reactive species.

    PubMed

    Delgado, María C Orsini; Galleano, Mónica; Añón, María C; Tironi, Valeria A

    2015-03-01

    We evaluated the capacity of simulated gastrointestinal digests or alcalase hydrolysates of protein isolates from amaranth to scavenge diverse physiologically relevant reactive species. The more active hydrolysate was obtained with the former method. Moreover, a prior alcalase treatment of the isolate followed by the same simulated gastrointestinal digestion did not improve the antioxidant capacity in any of the assays performed and even produced a negative effect under some conditions. Gastrointestinal digestion produced a strong increment in the scavenging capacity against peroxyl radicals (ORAC assay), hydroxyl radicals (ESR-OH assay), and peroxynitrites; thus decreasing the IC50 values to approximately 20, 25, and 20%, respectively, of the levels attained with the nonhydrolyzed proteins. Metal chelation (HORAC assay) also enhanced respect to isolate levels, but to a lesser extent (decreasing IC50 values to only 50%). The nitric-oxide- and superoxide-scavenging capacities of the digests were not relevant with respect to the methodologies used. The gastrointestinal digests from amaranth proteins acted against reactive species by different mechanisms, thus indicating the protein isolate to be a potential polyfunctional antioxidant ingredient. PMID:25577328

  5. Large Eddy Simulation of Transient Flow and Inclusions Transport in Continuous Casting Mold under Different Electromagnetic Brakes

    NASA Astrophysics Data System (ADS)

    Liu, Zhongqiu; Li, Linmin; Li, Baokuan

    2016-06-01

    A mathematical model has been developed to analyze transient fluid flow and inclusions transport in a slab continuous casting mold, considering the effects of electromagnetic brake (EMBr) arrangement and magnetic field strength. Transient flow of molten steel in the mold is calculated by using the large eddy simulation. The electromagnetic force is incorporated into the Navier-Stokes equation. The transport of inclusion inside the mold is calculated using the Lagrangian approach based on the transient flow field. 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 and inclusion transport inside the mold exhibits satisfactory agreement with the corresponding measurements. With electromagnetic brake effect, the velocities around the braking region are significantly suppressed, and the recirculating flow in the lower part drops and tends to develop a plug-like flow. The EMBr arrangement has an insignificant effect on the overall removal fraction of inclusions, especially for larger inclusions. The inclusion removal rate for the flow-control mold (FCM arrangement) reduces instead compared with no EMBr, especially for smaller inclusions.

  6. Reactive transport simulation in a tropical horizontal subsurface flow constructed wetland treating domestic wastewater.

    PubMed

    Mburu, N; Rousseau, D P L; van Bruggen, J J A; Thumbi, G; Llorens, E; García, J; Lens, P N L

    2013-04-01

    A promising approach to the simulation of flow and conversions in the complex environment of horizontal subsurface flow constructed wetlands (HSSF-CWs) is the use of reactive transport models, in which the transport equation is solved together with microbial growth and mass-balance equations for substrate transformation and degradation. In this study, a tropical pilot scale HSSF-CW is simulated in the recently developed CWM1-RETRASO mechanistic model. The model predicts organic matter, nitrogen and sulfur effluent concentrations and their reaction rates within the HSSF-CW. Simulations demonstrated that these reactions took place simultaneously in the same (fermentation, methanogenesis and sulfate reduction) or at different (aerobic, anoxic and anaerobic) locations. Anaerobic reactions occurred over large areas of the simulated HSSF-CW and contributed (on average) to the majority (68%) of the COD removal, compared to aerobic (38%) and anoxic (1%) reactions. To understand the effort and compare computing resources needed for the application of a mechanistic model, the CWM1-RETRASO simulation is compared to a process-based, semi-mechanistic model, run with the same data. CWM1-RETRASO demonstrated the interaction of components within the wetland in a better way, i.e. concentrations of microbial functional groups, their competition for substrates and the formation of intermediary products within the wetland. The CWM1-RETRASO model is thus suitable for simulations aimed at a better understanding of the CW system transformation and degradation processes. However, the model does not support biofilm-based modeling, and it is expensive in computing and time resources required to perform the simulations. PMID:23434579

  7. Reactive wetting properties of TiO2 nanoparticles predicted by ab initio molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Brandt, Erik G.; Agosta, Lorenzo; Lyubartsev, Alexander P.

    2016-07-01

    Small-sized wet TiO2 nanoparticles have been investigated by ab initio molecular dynamics simulations. Chemical and physical adsorption of water on the TiO2-water interface was studied as a function of water content, ranging from dry nanoparticles to wet nanoparticles with monolayer coverage of water. The surface reactivity was shown to be a concave function of water content and driven by surface defects. The local coordination number at the defect was identified as the key factor to decide whether water adsorption proceeds through dissociation or physisorption on the surface. A consistent picture of TiO2 nanoparticle wetting at the microscopic level emerges, which corroborates existing experimental data and gives further insight into the molecular mechanisms behind nanoparticle wetting. These calculations will facilitate the engineering of metal oxide nanoparticles with a controlled catalytic water activity.Small-sized wet TiO2 nanoparticles have been investigated by ab initio molecular dynamics simulations. Chemical and physical adsorption of water on the TiO2-water interface was studied as a function of water content, ranging from dry nanoparticles to wet nanoparticles with monolayer coverage of water. The surface reactivity was shown to be a concave function of water content and driven by surface defects. The local coordination number at the defect was identified as the key factor to decide whether water adsorption proceeds through dissociation or physisorption on the surface. A consistent picture of TiO2 nanoparticle wetting at the microscopic level emerges, which corroborates existing experimental data and gives further insight into the molecular mechanisms behind nanoparticle wetting. These calculations will facilitate the engineering of metal oxide nanoparticles with a controlled catalytic water activity. Electronic supplementary information (ESI) available: Simulation data on equilibration of energies and structures (root-mean-square-deviations and

  8. Tracking reactive pollutants in large groundwater systems by particle-based simulations

    NASA Astrophysics Data System (ADS)

    Kalbacher, T.; Sun, Y.; He, W.; Jang, E.; Delfs, J.; Shao, H.; Park, C.; Kolditz, O.

    2013-12-01

    Worldwide, great amounts of human and financial resources are being invested to protect and secure clean water resources. Especially in arid and semi-arid regions civilization depends on the availability of freshwater from the underlying aquifer systems where water quality and quantity are often dramatically deteriorating. Main reasons for the mitigation of water quality are extensive fertilizer use in agriculture and waste water from cities and various industries. It may be assumed that climate and demographic changes will add further stress to this situation in the future. One way to assess water quality is to model the coupled groundwater and chemical system, e.g.to assess the impact of possible contaminant precipitation, absorption and migration in subsurface media. Currently, simulating such scenarios at large scales is a challenging task due to the extreme computational load, numerical stability issues, scale-dependencies and spatially and temporally infrequently distributed or missing data, which can lead e.g. to in appropriate model simplifications and additionally uncertainties in the results. The simulation of advective-dispersive mass transport is usually solved by standard finite differences, finite element or finite volume methods. Particle tracking is an alternative method and commonly used e.g. to delineate contaminant travel times, with the advantage of being numerically more stable and computational less expensive. Since particle tracking is used to evaluate groundwater residence times, it seems natural and straightforward to include reactive processes to track geochemical changes as well. The main focus of the study is the evaluation of reactive transport processes at large scales. Therefore, a number of new methods have been developed and implemented into the OpenGeoSys project, which is a scientific, FEM-based, open source code for numerical simulation of thermo-hydro-mechanical-chemical processes in porous and fractured media (www

  9. PuReMD-GPU: A reactive molecular dynamics simulation package for GPUs

    SciTech Connect

    Kylasa, S.B.; Aktulga, H.M.; Grama, A.Y.

    2014-09-01

    We present an efficient and highly accurate GP-GPU implementation of our community code, PuReMD, for reactive molecular dynamics simulations using the ReaxFF force field. PuReMD and its incorporation into LAMMPS (Reax/C) is used by a large number of research groups worldwide for simulating diverse systems ranging from biomembranes to explosives (RDX) at atomistic level of detail. The sub-femtosecond time-steps associated with ReaxFF strongly motivate significant improvements to per-timestep simulation time through effective use of GPUs. This paper presents, in detail, the design and implementation of PuReMD-GPU, which enables ReaxFF simulations on GPUs, as well as various performance optimization techniques we developed to obtain high performance on state-of-the-art hardware. Comprehensive experiments on model systems (bulk water and amorphous silica) are presented to quantify the performance improvements achieved by PuReMD-GPU and to verify its accuracy. In particular, our experiments show up to 16× improvement in runtime compared to our highly optimized CPU-only single-core ReaxFF implementation. PuReMD-GPU is a unique production code, and is currently available on request from the authors.

  10. Particle swarm optimization-based continuous cellular automaton for the simulation of deep reactive ion etching

    NASA Astrophysics Data System (ADS)

    Li, Yuan; Gosálvez, Miguel A.; Pal, Prem; Sato, Kazuo; Xing, Yan

    2015-05-01

    We combine the particle swarm optimization (PSO) method and the continuous cellular automaton (CCA) in order to simulate deep reactive ion etching (DRIE), also known as the Bosch process. By considering a generic growth/etch process, the proposed PSO-CCA method provides a general, integrated procedure to optimize the parameter values of any given theoretical model conceived to describe the corresponding experiments, which are simulated by the CCA method. To stress the flexibility of the PSO-CCA method, two different theoretical models of the DRIE process are used, namely, the ballistic transport and reaction (BTR) model, and the reactant concentration (RC) model. DRIE experiments are designed and conducted to compare the simulation results with the experiments on different machines and process conditions. Previously reported experimental data are also considered to further test the flexibility of the proposed method. The agreement between the simulations and experiments strongly indicates that the PSO-CCA method can be used to adjust the theoretical parameters by using a limited amount of experimental data. The proposed method has the potential to be applied on the modeling and optimization of other growth/etch processes.

  11. Enhancing the ABAQUS Thermomechanics Code to Simulate Steady and Transient Fuel Rod Behavior

    SciTech Connect

    R. L. Williamson; D. A. Knoll

    2009-09-01

    A powerful multidimensional fuels performance capability, applicable to both steady and transient fuel behavior, is developed based on enhancements to the commercially available ABAQUS general-purpose thermomechanics code. Enhanced capabilities are described, including: UO2 temperature and burnup dependent thermal properties, solid and gaseous fission product swelling, fuel densification, fission gas release, cladding thermal and irradiation creep, cladding irradiation growth , gap heat transfer, and gap/plenum gas behavior during irradiation. The various modeling capabilities are demonstrated using a 2D axisymmetric analysis of the upper section of a simplified multi-pellet fuel rod, during both steady and transient operation. Computational results demonstrate the importance of a multidimensional fully-coupled thermomechanics treatment. Interestingly, many of the inherent deficiencies in existing fuel performance codes (e.g., 1D thermomechanics, loose thermo-mechanical coupling, separate steady and transient analysis, cumbersome pre- and post-processing) are, in fact, ABAQUS strengths.

  12. Transient simulation of a pump-turbine with misaligned guide vanes during turbine model start-up

    NASA Astrophysics Data System (ADS)

    Xiao, Ye-Xiang; Xiao, Ruo-Fu

    2014-10-01

    Experimental studies of a model pump-turbine S-curve characteristics and its improvement by misaligned guide vanes (MGV) were extended to prototype pump turbine through 3-D transient flow simulations. The unsteady Reynolds-averaged Navier-Stokes equations with the SST turbulence model were used to model the transient flow within the entire flow passage of a reversible pump-turbine with and without misaligned guide vanes during turbine model start-up. The unstable S-curve and its improvement by using misaligned guide vane were verified by model test and simulation. The transient flow calculations were used to clarify the variations of pressure pulse and internal flow behavior in the entire flow passage. The use of misaligned guide vanes can eliminate the S-curve characteristics of a pump-turbine, and can significantly increase the pressure pulse amplitude in the entire flow passage and the runner radial forces during start-up. The MGV only decreased the pulse amplitude on the guide vane suction side when the rotating speed was less than 50% rated speed. The hydraulic reason is that the MGV dramatically changed the flow patterns inside the entire flow passage, and destroyed the symmetry of the flow distribution inside the guide vane and runner.

  13. Reactivity controlled compression ignition drive cycle emissions and fuel economy estimations using vehicle systems simulations - IJER

    DOE PAGESBeta

    Curran, Scott; Gao, Zhiming; Wagner, Robert M

    2015-01-01

    In-cylinder blending of gasoline and diesel to achieve reactivity- controlled compression ignition (RCCI) has been shown to reduce NOX and soot emissions while maintaining or improving brake thermal efficiency as compared with conventional diesel combustion (CDC). The RCCI concept has an advantage over many advanced combustion strategies in that the fuel reactivity can be tailored to the engine speed and load, allowing stable low-temperature combustion to be extended over more of the light-duty drive cycle load range. However, the current range of the experimental RCCI engine map investigated here does not allow for RCCI operation over the entirety of somemore » drive cycles. A multi-mode RCCI strategy is employed where the engine switches from RCCI to CDC when speed and load fall outside of the experimentally determined RCCI range. The potential for RCCI to reduce drive cycle fuel economy and emissions is not clearly understood and is explored here by simulating the fuel economy and emissions for a multi-mode RCCI-enabled vehicle operating over a variety of US drive cycles using experimental engine maps for multi-mode RCCI, CDC, and a 2009 port-fuel injected gasoline engine. Simulations are completed assuming a conventional mid-size passenger vehicle with an automatic transmission. RCCI fuel economy simulation results are compared with the same vehicle powered by a representative 2009 PFI gasoline engine over multiple drive cycles. Engine-out drive cycle emissions are compared to CDC, and observations regarding relative gasoline and diesel tank sizes needed for the various drive cycles are also summarized.« less

  14. Reactive molecular dynamics simulations of switching processes of azobenzene-based monolayer on surface

    NASA Astrophysics Data System (ADS)

    Tian, Ziqi; Wen, Jin; Ma, Jing

    2013-07-01

    It is a challenge to simulate the switching process of functional self-assembled monolayers (SAMs) on metal surfaces, since the systems consist of thousands of atoms and the switching is triggered by quantum-mechanical events. Herein a molecular dynamics simulation with a reactive rotation potential of N=N bond is implemented to investigate the dynamic conformational changes and packing effects on the stimuli-responsive isomerization of the terminally thiol functionalized azobiphenyls (AZOs), which are bound on the Au(111) surface. To, respectively, distinguish the time evolutions that start from cis and trans initial configurations, two different functions are established to model the potential energy curves for cis-to-trans and trans-to-cis transitions, instead of the only one cosine function used in the conventional non-reactive force fields. In order to simulate the conformation transitions of the AZO film on surface, a random switching function, depending on the N=N twisting angle, is constructed to consider both forward and backward cis/trans isomerization events and to trigger the reaction by changing the N atom types automatically. The factors that will influence the isomerization process, including the choice of ensembles and thermostat algorithms, the time intervals separating each switching, and the forms of the switching function, are systematically tested. Most AZO molecules switch from the cis to trans configuration with a coverage of 5.76 × 10-6 mol/m2 on a picosecond time scale, and a low coverage might make the switching irreversible, which is in agreement with the experiments.

  15. Increases in reactive oxygen species enhance vascular endothelial cell migration through a mechanism dependent on the transient receptor potential melastatin 4 ion channel.

    PubMed

    Sarmiento, Daniela; Montorfano, Ignacio; Cerda, Oscar; Cáceres, Mónica; Becerra, Alvaro; Cabello-Verrugio, Claudio; Elorza, Alvaro A; Riedel, Claudia; Tapia, Pablo; Velásquez, Luis A; Varela, Diego; Simon, Felipe

    2015-03-01

    A hallmark of severe inflammation is reactive oxygen species (ROS) overproduction induced by increased inflammatory mediators secretion. During systemic inflammation, inflammation mediators circulating in the bloodstream interact with endothelial cells (ECs) raising intracellular oxidative stress at the endothelial monolayer. Oxidative stress mediates several pathological functions, including an exacerbated EC migration. Because cell migration critically depends on calcium channel-mediated Ca(2+) influx, the molecular identification of the calcium channel involved in oxidative stress-modulated EC migration has been the subject of intense investigation. The transient receptor potential melastatin 4 (TRPM4) protein is a ROS-modulated non-selective cationic channel that performs several cell functions, including regulating intracellular Ca(2+) overload and Ca(2+) oscillation. This channel is expressed in multiple tissues, including ECs, and contributes to the migration of certain immune cells. However, whether the TRPM4 ion channel participates in oxidative stress-mediated EC migration is not known. Herein, we investigate whether oxidative stress initiates or enhances EC migration and study the role played by the ROS-modulated TRPM4 ion channel in oxidative stress-mediated EC migration. We demonstrate that oxidative stress enhances, but does not initiate, EC migration in a dose-dependent manner. Notably, we demonstrate that the TRPM4 ion channel is critical in promoting H2O2-enhanced EC migration. These results show that TRPM4 is a novel pharmacological target for the possible treatment of severe inflammation and other oxidative stress-mediated inflammatory diseases. PMID:24518820

  16. Model sensitivity to MACC anthropogenic and biogenic emissions: Global simulations and evaluation for reactive gases

    NASA Astrophysics Data System (ADS)

    Stein, O.; Schultz, M. G.; Bouarar, I.; Clark, H.; Katragkou, E.; Leitao, J.; Heil, A.

    2012-04-01

    The EU projects MACC (Monitoring Atmospheric Composition and Climate, 2009-2011) and MACC-II (2011-2014) prepare for the operational Global Monitoring for Environment and Security (GMES) atmospheric core service which is envisaged to start in 2014. Besides global service lines for greenhouse gases and aerosols, emphasis is put also on global monitoring and forecasting of reactive gases. The MACC reanalysis and forecast simulations benefit from the multi-sensor approach for data assimilation of ozone, CO and NO2 observations. Currently the Integrated Forecast System (IFS) of the European Centre for Medium-range Weather Forecasts (ECMWF) is coupled to the chemical transport model MOZART-3 to represent in detail the chemical conversion as well as major source and sink processes. A global emission inventory for reactive gases has been developed as part of the MACC project. Based upon the ACCMIP emissions for the year 2000 these emissions are extrapolated for years after 2000 with the Representative Concentration Pathway RCP8.5 scenario and extended for VOCs and several other species. This inventory composes the MACCity anthropogenic emission inventory (Granier et al. 2011). During the MACC project it became apparent that using the MACCity emissions in reanalysis simulations for recent years led to an underestimation of CO concentrations in the Northern Hemisphere when compared to independent observations. In order to give insight into the reasons for this behavior we conducted MOZART offline simulations for the year 2008 to test the sensitivity of the chemical transport model to the varying emissions. Therefore we ran MOZART with different sets of emissions: 1. MACCity emissions, 2. The GEMS/RETRO emission inventory, 3. MACCity emissions, but with increased traffic CO emissions. While using the emission inventory developed in the RETRO and GEMS projects gives quite reasonable tropospheric concentrations for the key species, the MACCity emissions are too low

  17. Large-Scale Reactive Atomistic Simulation of Shock-induced Initiation Processes in Energetic Materials

    NASA Astrophysics Data System (ADS)

    Thompson, Aidan

    2013-06-01

    Initiation in energetic materials is fundamentally dependent on the interaction between a host of complex chemical and mechanical processes, occurring on scales ranging from intramolecular vibrations through molecular crystal plasticity up to hydrodynamic phenomena at the mesoscale. A variety of methods (e.g. quantum electronic structure methods (QM), non-reactive classical molecular dynamics (MD), mesoscopic continuum mechanics) exist to study processes occurring on each of these scales in isolation, but cannot describe how these processes interact with each other. In contrast, the ReaxFF reactive force field, implemented in the LAMMPS parallel MD code, allows us to routinely perform multimillion-atom reactive MD simulations of shock-induced initiation in a variety of energetic materials. This is done either by explicitly driving a shock-wave through the structure (NEMD) or by imposing thermodynamic constraints on the collective dynamics of the simulation cell e.g. using the Multiscale Shock Technique (MSST). These MD simulations allow us to directly observe how energy is transferred from the shockwave into other processes, including intramolecular vibrational modes, plastic deformation of the crystal, and hydrodynamic jetting at interfaces. These processes in turn cause thermal excitation of chemical bonds leading to initial chemical reactions, and ultimately to exothermic formation of product species. Results will be presented on the application of this approach to several important energetic materials, including pentaerythritol tetranitrate (PETN) and ammonium nitrate/fuel oil (ANFO). In both cases, we validate the ReaxFF parameterizations against QM and experimental data. For PETN, we observe initiation occurring via different chemical pathways, depending on the shock direction. For PETN containing spherical voids, we observe enhanced sensitivity due to jetting, void collapse, and hotspot formation, with sensitivity increasing with void size. For ANFO, we

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

    SciTech Connect

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

    2013-07-01

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

  19. Simulating variably-saturated reactive transport of selenium and nitrogen in agricultural groundwater systems

    NASA Astrophysics Data System (ADS)

    Bailey, Ryan T.; Gates, Timothy K.; Halvorson, Ardell D.

    2013-06-01

    Selenium (Se) contamination in environmental systems has become a major issue in many regions world-wide during the previous decades, with both elevated and deficient Se concentrations in groundwater, surface water, soils and associated cultivated crops reported. To provide a tool that can assess baseline conditions and explore remediation strategies, this paper presents a numerical model capable of simulating the reactive transport of Se species in large-scale variably-saturated groundwater systems influenced by agricultural practices. Developed by incorporating a Se reaction module into the multi-species, variably-saturated reactive transport model UZF-RT3D, model features include near-surface Se cycling due to agricultural practices, oxidation-reduction reactions, and the inclusion of a nitrogen (N) cycle and reaction module due to the dependence of Se transformation and speciation on the presence of nitrate (NO3). Although the primary motivation is applying the model to large-scale systems, this paper presents applications to agricultural soil profile systems to corroborate the near-surface module processes that are vital in estimating mass loadings to the saturated zone in large-scale fate and transport studies. The first application jointly tests the Se and N modules for corn test plots receiving varying loadings of fertilizer, whereas the second application tests the N module for fertilized and unfertilized test plots. Results indicate that the model is successful in reproducing observed measurements of Se and NO3 concentrations, particularly in lower soil layers and hence in regards to leaching. For the first application, the Ensemble Kalman Filter (EnKF) is used to condition model parameters, demonstrating the usefulness of the EnKF in real-world reactive transport systems.

  20. Parallel contact detection algorithm for transient solid dynamics simulations using PRONTO3D

    SciTech Connect

    Attaway, S.W.; Hendrickson, B.A.; Plimpton, S.J.

    1996-09-01

    An efficient, scalable, parallel algorithm for treating material surface contacts in solid mechanics finite element programs has been implemented in a modular way for MIMD parallel computers. The serial contact detection algorithm that was developed previously for the transient dynamics finite element code PRONTO3D has been extended for use in parallel computation by devising a dynamic (adaptive) processor load balancing scheme.

  1. PARAMETRIC STUDIES DELINEATING THE OCCURRENCE OF TRANSIENT PUFFS IN A ROTARY KILN SIMULATOR

    EPA Science Inventory

    The paper gives results of an experimental investigation into the waste properties and kiln parameters that determine both the instantaneous intensity and total magnitude of transient puffs leaving the kiln. (NOTE: The batch introduction of waste-filled drums or containers into p...

  2. Electromagnetic transients in substations. Volume 2, Models, validations, and simulations: Final report

    SciTech Connect

    Wiggins, C.M.; Nickel, F.S.; Salas, T.M.; Thomas, D.E.

    1993-04-01

    High frequency transient electromagnetic interference (EMI) caused by faults. lightning, and switching on high voltage circuits in substations is characterized and quantified using a mobile four-channel transient EMI measurements system and validated traveling wave transient analysis models. More than 800 waveforms of high voltage switching transients and staged-faults were measured in air- and gas-insulated substations and used to validate a system of interrelated substation interference coupling models. The highest transient EMI levels expected from initial conditions of 2PU (Per Unit) disconnect switching, a 2PU circuit breaker fault. and a 10 kA lightning strike inside substations through 500 kV are calculated using the models. These initial conditions, believed to be nominally worst case for these three high voltage EMI sources, are defined as follows. For disconnect switching, the 2PU initial condition represents the maximum peak phase-to-ground voltage that can occur across a switch gap restriking at its greatest separation. An initial condition of 2PU peak phase-to-ground voltage can occur on an open and adjacent substation bus during switching from a remote location. A 10 kA lightning strike represents the maximum current expected to be attached directly to a 500 kV bus as a result of a shielding failure. Volume 1 of this report contains a summary and recommendations; volume 2 covers the computer models; volume 3 provides detailed results of the interference tests; and volumes 4 and 5, available on demand, contain data logs, raw data plots, and digital waveforms.

  3. Simulation of Nitrate Biogeochemistry and Reactive Transport in a California Groundwater Basin

    SciTech Connect

    Tompson, A B; Kane, S R; Beller, H R; Hudson, G B; McNab, W W; Moran, J E; Carle, S F; Esser, B K

    2004-01-16

    Nitrate is the number one drinking water contaminant in the United States. It is pervasive in surface and groundwater systems, and its principal anthropogenic sources have increased dramatically in the last 50 years. In California alone, one third of the public drinking-water wells has been lost since 1988 and nitrate contamination is the most common reason for abandonment. Effective nitrate management in groundwater is complicated by uncertainties related to multiple point and non-point sources, hydrogeologic complexity, geochemical reactivity, and quantification of dentrification processes. In this paper, we review an integrated experimental and simulation-based framework being developed to study the fate of nitrate in a 25 km-long groundwater subbasin south of San Jose, California, a historically agricultural area now undergoing rapid urbanization with increasing demands for groundwater. The modeling approach is driven by a need to integrate new and archival data that support the hypothesis that nitrate fate and transport at the basin scale is intricately related to hydrostratigraphic complexity, variability of flow paths and groundwater residence times, microbial activity, and multiple geochemical reaction mechanisms. This study synthesizes these disparate and multi-scale data into a three-dimensional and highly resolved reactive transport modeling framework.

  4. Comparison of OH reactivity instruments in the atmosphere simulation chamber SAPHIR

    NASA Astrophysics Data System (ADS)

    Fuchs, Hendrik

    2016-04-01

    OH reactivity measurement has become an important measurement to constrain the total OH loss frequency in field experiments. Different techniques have been developed by various groups. They can be based on flow-tube or pump and probe techniques, which include direct OH detection by fluorescence, or on a comparative method, in which the OH loss of a reference species competes with the OH loss of trace gases in the sampled air. In order to ensure that these techniques deliver equivalent results, a comparison exercise was performed under controlled conditions. Nine OH reactivity instruments measured together in the atmosphere simulation chamber SAPHIR (volume 270 m3) during ten daylong experiments in October 2015 at ambient temperature (5 to 10° C) and pressure (990-1010 hPa). The chemical complexity of air mixtures in these experiments varied from CO in pure synthetic air to emissions from real plants and VOC/NOx mixtures representative of urban atmospheres. Potential differences between measurements were systematically investigated by changing the amount of reactants (including isoprene, monoterpenes and sesquiterpenes), water vapour, and nitrogen oxides. Some of the experiments also included the oxidation of reactants with ozone or hydroxyl radicals, in order to elaborate, if the presence of oxidation products leads to systematic differences between measurements of different instruments. Here we present first results of this comparison exercise.

  5. Reactive molecular dynamic simulations of hydrocarbon dissociations on Ni(111) surfaces

    NASA Astrophysics Data System (ADS)

    Liu, Bin; Lusk, Mark T.; Ely, James F.

    2012-03-01

    Empirical potential parameters for H, C and Ni elements have been developed for the ReaxFF force field in order to study the decomposition of small hydrocarbon molecules on nickel using molecular dynamics simulations. These parameters were optimized using the geometrical and energetic information obtained from density functional (DFT) calculations on a subset of hydrogen and methane reactions with nickel (111) surfaces. The resulting force field was then used to obtain a molecular perspective of the dynamics of the methane dissociative adsorption on Ni(111) as well as two other small alkane molecules, ethane and n-butane. NVT simulations of dissociative adsorption of methane over a range of temperatures enabled the estimation of the sticking coefficient for the adsorption as well as the activation energy of the first C-H bond breaking. The rate constants of each elementary step (both forward and reverse) of CHx dissociation on Ni(111) were obtained by monitoring the surface species and a microkinetic model was constructed as a result. Qualitative analyses of the simulations of ethane and n-butane decompositions on Ni(111) demonstrate that such reactive MD technique can also be used to obtain useful information on complex reaction networks.

  6. Approximate solutions of the filtered radiative transfer equation in large eddy simulations of turbulent reactive flows

    SciTech Connect

    Coelho, P.J.

    2009-05-15

    An analysis of the relevance of turbulence-radiation interaction in the numerical simulation of turbulent reactive flows is presented. A semi-causal stochastic model was used to generate a time-series of turbulent scalar fluctuations along optical paths of Sandia flame D, a widely studied piloted turbulent jet nonpremixed flame. The radiative transfer equation was integrated along these paths for every realization using a grid resolution typical of a direct numerical simulation. The correlated k-distribution method was employed to compute the radiative properties of the medium. The results were used to determine the ensemble average, as well as the extreme values, of quantities that indicate the importance of the turbulence-radiation interaction. Several approximate methods are then proposed to solve the filtered radiative transfer equation in the framework of large eddy simulations. The proposed methods are applicable along with combustion models that either assume the filtered probability density function of a conserved scalar or solve a transport equation for a joint scalar or joint scalar/velocity filtered density function. It is concluded that the errors resulting from neglecting the turbulence-radiation interaction in large eddy simulations are much lower than those found in Reynolds-averaged Navier-Stokes calculations. The optically thin fluctuation approximation may be extended to large eddy simulations yielding predictions in excellent agreement with the reference solution. If the turbulence-radiation interaction is accounted for using this approximation, the average relative error of the filtered total radiation intensity is generally below 0.3% for the studied flame. (author)

  7. Reactive wetting properties of TiO2 nanoparticles predicted by ab initio molecular dynamics simulations.

    PubMed

    Brandt, Erik G; Agosta, Lorenzo; Lyubartsev, Alexander P

    2016-07-21

    Small-sized wet TiO2 nanoparticles have been investigated by ab initio molecular dynamics simulations. Chemical and physical adsorption of water on the TiO2-water interface was studied as a function of water content, ranging from dry nanoparticles to wet nanoparticles with monolayer coverage of water. The surface reactivity was shown to be a concave function of water content and driven by surface defects. The local coordination number at the defect was identified as the key factor to decide whether water adsorption proceeds through dissociation or physisorption on the surface. A consistent picture of TiO2 nanoparticle wetting at the microscopic level emerges, which corroborates existing experimental data and gives further insight into the molecular mechanisms behind nanoparticle wetting. These calculations will facilitate the engineering of metal oxide nanoparticles with a controlled catalytic water activity. PMID:27341183

  8. A parallelization scheme to simulate reactive transport in the subsurface environment with OGS#IPhreeqc

    NASA Astrophysics Data System (ADS)

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

    2015-03-01

    This technical paper presents an efficient and performance-oriented method to model reactive mass transport processes in environmental and geotechnical subsurface systems. The open source scientific software packages OpenGeoSys and IPhreeqc have been coupled, to combine their individual strengths and features to simulate thermo-hydro-mechanical-chemical coupled processes in porous and fractured media with simultaneous consideration of aqueous geochemical reactions. Furthermore, a flexible parallelization scheme using MPI (Message Passing Interface) grouping techniques has been implemented, which allows an optimized allocation of computer resources for the node-wise calculation of chemical reactions on the one hand, and the underlying processes such as for groundwater flow or solute transport on the other hand. The coupling interface and parallelization scheme have been tested and verified in terms of precision and performance.

  9. Reduced yield stress for zirconium exposed to iodine: Reactive force field simulation

    DOE PAGESBeta

    Rossi, Matthew L.; Taylor, Christopher D.; van Duin, Adri C. T.

    2014-11-04

    Iodine-induced stress-corrosion cracking (ISCC), a known failure mode for nuclear fuel cladding, occurs when iodine generated during the irradiation of a nuclear fuel pellet escapes the pellet through diffusion or thermal cracking and chemically interacts with the inner surface of the clad material, inducing a subsequent effect on the cladding’s resistance to mechanical stress. To complement experimental investigations of ISCC, a reactive force field (ReaxFF) compatible with the Zr-I chemical and materials systems has been developed and applied to simulate the impact of iodine exposure on the mechanical strength of the material. The study shows that the material’s resistance tomore » stress (as captured by the yield stress of a high-energy grain boundary) is related to the surface coverage of iodine, with the implication that ISCC is the result of adsorption-enhanced decohesion.« less

  10. Reduced yield stress for zirconium exposed to iodine: Reactive force field simulation

    SciTech Connect

    Rossi, Matthew L.; Taylor, Christopher D.; van Duin, Adri C. T.

    2014-11-04

    Iodine-induced stress-corrosion cracking (ISCC), a known failure mode for nuclear fuel cladding, occurs when iodine generated during the irradiation of a nuclear fuel pellet escapes the pellet through diffusion or thermal cracking and chemically interacts with the inner surface of the clad material, inducing a subsequent effect on the cladding’s resistance to mechanical stress. To complement experimental investigations of ISCC, a reactive force field (ReaxFF) compatible with the Zr-I chemical and materials systems has been developed and applied to simulate the impact of iodine exposure on the mechanical strength of the material. The study shows that the material’s resistance to stress (as captured by the yield stress of a high-energy grain boundary) is related to the surface coverage of iodine, with the implication that ISCC is the result of adsorption-enhanced decohesion.

  11. Virus-Specific CD8(+) T Cells Cross-Reactive to Donor-Alloantigen Are Transiently Present in the Circulation of Kidney Transplant Recipients Infected With CMV and/or EBV.

    PubMed

    Heutinck, K M; Yong, S L; Tonneijck, L; van den Heuvel, H; van der Weerd, N C; van der Pant, K A M I; Bemelman, F J; Claas, F H J; Ten Berge, I J M

    2016-05-01

    T cells play a dual role in transplantation: They mediate transplant rejection and are crucial for virus control. Memory T cells generated in response to pathogens can cross-react to alloantigen, a phenomenon called heterologous immunity. Virus-specific CD8(+) T cells cross-reacting to donor-alloantigen might affect alloimmune responses and hamper tolerance induction following transplantation. Here, we longitudinally studied these cross-reactive cells in peripheral blood of 25 kidney transplant recipients with a cytomegalovirus and/or Epstein-Barr virus infection. Cross-reactive T cells were identified by flow cytometry as virus-specific T cells that proliferate in response to donor cells in a mixed-lymphocyte reaction. In 13 of 25 patients, we found cross-reactivity to donor cells for at least 1 viral epitope before (n = 7) and/or after transplantation (n = 8). Cross-reactive T cells were transiently present in the circulation, and their precursor frequency did not increase following transplantation or viral infection. Cross-reactive T cells expressed interferon-γ and CD107a in response to both alloantigen and viral peptide and resembled virus-specific T cells in phenotype and function. Their presence was not associated with impaired renal function, proteinuria, or rejection. In conclusion, virus-specific T cells that cross-react to donor-alloantigen are transiently detectable in the circulation of kidney transplant recipients. PMID:26603974

  12. Reactive transport simulations of the evolution of a cementitious repository in clay-rich host rocks

    NASA Astrophysics Data System (ADS)

    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

  13. Cr(VI)-contaminated groundwater remediation with simulated permeable reactive barrier (PRB) filled with natural pyrite as reactive material: Environmental factors and effectiveness.

    PubMed

    Liu, Yuanyuan; Mou, Haiyan; Chen, Liqun; Mirza, Zakaria A; Liu, Li

    2015-11-15

    Permeable reactive barriers (PRBs) are efficient technologies for in situ remediation of contaminated groundwater, the effectiveness of which greatly depends on the reactive media filled. Natural pyrite is an iron sulfide material with a very low content of iron and sulfur, and a mining waste which is a potential material for Cr(VI) immobilization. In this study, we conducted a series of batch tests to research the effects of typical environmental factors on Cr(VI) removal and also simulated PRB filled with natural pyrite to investigate its effectiveness, in order to find a both environmentally and economically fine method for groundwater remediation. Batch tests showed that pH had the significant impact on Cr(VI) removal with an apparently higher efficiency under acidic conditions, and dissolved oxygen (DO) would inhibit Cr(VI) reduction; a relatively high initial Cr(VI) concentration would decrease the rate of Cr(VI) sorption; ionic strength and natural organic matter resulted in no significant effects on Cr(VI) removal. Column tests demonstrated that the simulated PRB with natural pyrite as the reactive media was considerably effective for removing Cr(VI) from groundwater, with a sorption capability of 0.6222 mg Cr per gram of natural pyrite at an initial Cr(VI) concentration of 10mg/L at pH 5.5 in an anoxic environment. PMID:26026959

  14. Transient simulation of a helical-coil sodium/water steam generator

    SciTech Connect

    Van Tuyle, G.J.; Iwashita, T.

    1982-01-01

    The MINET (Momentum Integral Network) code heat exchanger model was used to analyze transient test data provided by PNC of Japan. Testing of the MINET model is part of a larger effort to facilitate and validate the use of the SSC/MINET code for MONJU plant transient analysis. In MINET, a heat exchanger is modeled using one or more representative tubes, with each tube consisting of the fluid inside the tube, the tube wall, and the fluid outside that is associated with the tube. The heat exchanger tube is divided into one or more axial nodes of equal length. Five time dependent equations are utilized per node, including the wall heat conduction equation and donor-cell differenced conservation of mass and energy equations for the fluids on both sides of the tube. These nodal equations are used to constrain the tube wall temperature, fluid mass flow rates, and fluid enthalpies.

  15. Trans-Neptunian Objects Transiently Stuck in Neptune's Mean Motion Resonances: numerical simulations of the current population

    NASA Astrophysics Data System (ADS)

    Yu, Tze Yeung Mathew; Murray-Clay, Ruth; Volk, Kathryn

    2015-11-01

    Inferring from observational data, it is well known that a large population of objects orbits the Sun in mean motion resonance with Neptune with semi-major axes in the range a=30-100AU. Many of these objects were likely caught into resonances by planetary migration---either smooth or stochastic---approximately 4 billion years ago. Some, however, scattered off Neptune and become transiently stuck in more recent events. The goal of this project is to form a testable model of the transient sticking population through numerical simulation. We calculate the relative likelihood of resonance sticking from the current scattering disk into a range of resonances. We confirm that transiently stuck objects are most prevalent in n:1 resonances, followed by n:2, n:3 and so on. The integrated time that objects spend stuck in resonance increases for resonances with longer orbital periods. We calculate the expected distribution of libration amplitudes for resonance angles of stuck objects and comment on implications for the origins of distant resonance populations.

  16. Algorithm for the simulation of transient viscoelastic flows with free surfaces

    SciTech Connect

    Keunings, R.

    1986-01-01

    We propose a numerical procedure for solving a class of transient viscoelastic flows with free surfaces. It is based on a Galerkin/Finite Element technique on deforming elements combined with a predictor-corrector scheme. The method is applied to the analysis of jet breakup caused by capillary forces. Non-linear effects known to experimentalists are predicted and a detailed comparison with asymptotic results is carried out.

  17. Algorithm for the simulation of transient viscoelastic flows with free surfaces

    SciTech Connect

    Keunings, R.

    1984-10-01

    We propose a numerical procedure for solving a class of transient viscoelastic flows with free surfaces. It is based on a Galerkin/Finite Element technique on deforming elements combined with a predictor-corrector scheme. The method is applied to the analysis of jet breakup caused by capillary forces. Non-linear effects known to experimentalists are predicted and a detailed comparison with asymptotic results is carried out.

  18. Transient simulation and analysis of current collapse due to trapping effects in AlGaN/GaN high-electron-mobility transistor

    NASA Astrophysics Data System (ADS)

    Zhou, Xing-Ye; Feng, Zhi-Hong; Wang, Yuan-Gang; Gu, Guo-Dong; Song, Xu-Bo; Cai, Shu-Jun

    2015-04-01

    In this paper, two-dimensional (2D) transient simulations of an AlGaN/GaN high-electron-mobility transistor (HEMT) are carried out and analyzed to investigate the current collapse due to trapping effects. The coupling effect of the trapping and thermal effects are taken into account in our simulation. The turn-on pulse gate-lag transient responses with different quiescent biases are obtained, and the pulsed current-voltage (I-V) curves are extracted from the transients. The experimental results of both gate-lag transient current and pulsed I-V curves are reproduced by the simulation, and the current collapse due to the trapping effect is explained from the view of physics based on the simulation results. In addition, the results show that bulk acceptor traps can influence the gate-lag transient characteristics of AlGaN/GaN HEMTs besides surface traps and that the thermal effect can accelerate the emission of captured electrons for traps. Pulse transient simulation is meaningful in analyzing the mechanism of dynamic current collapse, and the work in this paper will benefit the reliability study and model development of GaN-based devices. Project supported by the National Natural Science Foundation of China (Grant No. 61306113).

  19. Screened environment-dependent reactive empirical bond-order potential for atomistic simulations of carbon materials

    NASA Astrophysics Data System (ADS)

    Perriot, Romain; Gu, Xiang; Lin, You; Zhakhovsky, Vasily V.; Oleynik, Ivan I.

    2013-08-01

    A screened environment-dependent reactive empirical bond-order (SED-REBO) potential has been developed for large-scale molecular dynamics (MD) simulations of carbon materials. Based on the second-generation REBO potential developed by Brenner and co-workers [J. Phys.: Condens. MatterJCOMEL0953-898410.1088/0953-8984/14/4/312 14, 783 (2002)], the SED-REBO potential overcomes the deficiencies of the REBO potential, which arise from a short range of interatomic interactions and their abrupt switching off at the cutoff distance, by increasing the range of interatomic interactions and eliminating the explicit switching function while introducing a simple yet efficient screening function. The increased cutoff distance allows the inclusion of interactions critically important for the physically correct description of bond breaking and bond remaking. An analytic form of the attractive and repulsive pairwise terms was devised to automatically become zero at distances above the cutoff, thus, eliminating the need for the switching function. The screening function effectively screens off the second- and further-nearest-neighbor interactions for calculation of energy and forces in a smooth and continuous way for both compression and expansion. The pairwise attractive and repulsive terms were refitted within a wide range of interatomic distances to properly describe large compressions and expansions of diamond and graphene as well as their behavior near equilibrium. Good performances of the SED-REBO potential to describe bond-breaking processes at extreme tensile stresses are demonstrated in large-scale MD simulations of the nanoindentation of graphene membranes. A computationally efficient version of the SED-REBO potential is introduced for large-scale MD simulations of shock-wave compression in carbon materials. The SED-REBO potential is implemented as a module in the Large-Scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) and is freely available.

  20. Combining a reactive potential with a harmonic approximation for molecular dynamics simulation of failure: construction of a reduced potential

    NASA Astrophysics Data System (ADS)

    Tejada, I. G.; Brochard, L.; Stoltz, G.; Legoll, F.; Lelièvre, T.; Cancès, E.

    2015-01-01

    Molecular dynamics is a simulation technique that can be used to study failure in solids, provided the inter-atomic potential energy is able to account for the complex mechanisms at failure. Reactive potentials fitted on ab initio results or on experimental values have the ability to adapt to any complex atomic arrangement and, therefore, are suited to simulate failure. But the complexity of these potentials, together with the size of the systems considered, make simulations computationally expensive. In order to improve the efficiency of numerical simulations, simpler harmonic potentials can be used instead of complex reactive potentials in the regions where the system is close to its ground state and a harmonic approximation reasonably fits the actual reactive potential. However the validity and precision of such an approach has not been investigated in detail yet. We present here a methodology for constructing a reduced potential and combining it with the reactive one. We also report some important features of crack propagation that may be affected by the coupling of reactive and reduced potentials. As an illustrative case, we model a crystalline two-dimensional material (graphene) with a reactive empirical bond-order potential (REBO) or with harmonic potentials made of bond and angle springs that are designed to reproduce the second order approximation of REBO in the ground state. We analyze the consistency of this approximation by comparing the mechanical behavior and the phonon spectra of systems modeled with these potentials. These tests reveal when the anharmonicity effects appear. As anharmonic effects originate from strain, stress or temperature, the latter quantities are the basis for establishing coupling criteria for on the fly substitution in large simulations.

  1. Linking ab initio energetics to experiment: kinetic Monte Carlo simulation of transient enhanced diffusion of B in Si

    SciTech Connect

    Caturla, M. J.; Diaz de la Rubia, T.; Griffin, P. B.; Johnson, M. C.; Theiss, S.; Ural, A.

    1998-12-16

    We have developed a kinetic Monte Carlo (kMC) simulator that links atomic migration and binding energies determined primarily from first principles calculations to macroscopic phenomena and laboratory time scales. Input for the kMC simulation is obtained from a combination of ab initio planewave pseudopotential calculations, molecular dynamics simulations, and experimental data. The simulator is validated against an extensive series of experimental studies of the diffusion of B spikes in self-implanted Si. The implant energy, dose, and dose rate, as well as the detailed thermal history of the sample, are included. Good agreement is obtained with the experimental data for temperatures between 750 and 950 C and times from 15 to 255 s. At 1050o C we predict too little diffusion after 105 s compared to experiment: apparently, some mechanism which is not adequately represented by our model becomes important at this temperature. Below 1050o C, the kMC simulation produces a complete description over macroscopic time scales of the atomic level diffusion and defect reaction phenomena that operate during the anneals. This simulator provides a practical method for predicting technologically interesting phenomena, such as transient enhanced diffusion of B, over a wide range of conditions, using energetics determined from first-principles approaches.

  2. Numerical experiment of transient and steady characteristics of ultrasonic-measurement-integrated simulation in three-dimensional blood flow analysis.

    PubMed

    Funamoto, Kenichi; Hayase, Toshiyuki; Saijo, Yoshifumi; Yambe, Tomoyuki

    2009-01-01

    In ultrasonic-measurement-integrated (UMI) simulation of blood flows, feedback signals proportional to the difference of velocity vector optimally estimated from Doppler velocities are applied in the feedback domain to reproduce the flow field. In this paper, we investigated the transient and steady characteristics of UMI simulation by numerical experiment. A steady standard numerical solution of a three-dimensional blood flow in an aneurysmal aorta was first defined with realistic boundary conditions. The UMI simulation was performed assuming that the realistic velocity profiles in the upstream and downstream boundaries were unknown but that the Doppler velocities of the standard solution were available in the aneurysmal domain or the feedback domain by virtual color Doppler imaging. The application of feedback in UMI simulation resulted in a computational result approach to the standard solution. As feedback gain increased, the error decreased faster and the steady error became smaller, implying the traceability to the standard solution improves. The positioning of ultrasound probes influenced the result. The height less than or equal to the aneurysm seemed better choice for UMI simulation using one probe. Increasing the velocity information by using multiple probes enhanced the UMI simulation by achieving ten times faster convergence and more reduction of error. PMID:19011966

  3. Transformer modeling for low- and mid-frequency electromagnetic transients simulation

    NASA Astrophysics Data System (ADS)

    Lambert, Mathieu

    In this work, new models are developed for single-phase and three-phase shell-type transformers for the simulation of low-frequency transients, with the use of the coupled leakage model. This approach has the advantage that it avoids the use of fictitious windings to connect the leakage model to a topological core model, while giving the same response in short-circuit as the indefinite admittance matrix (BCTRAN) model. To further increase the model sophistication, it is proposed to divide windings into coils in the new models. However, short-circuit measurements between coils are never available. Therefore, a novel analytical method is elaborated for this purpose, which allows the calculation in 2-D of short-circuit inductances between coils of rectangular cross-section. The results of this new method are in agreement with the results obtained from the finite element method in 2-D. Furthermore, the assumption that the leakage field is approximately 2-D in shell-type transformers is validated with a 3-D simulation. The outcome of this method is used to calculate the self and mutual inductances between the coils of the coupled leakage model and the results are showing good correspondence with terminal short-circuit measurements. Typically, leakage inductances in transformers are calculated from short-circuit measurements and the magnetizing branch is calculated from no-load measurements, assuming that leakages are unimportant for the unloaded transformer and that magnetizing current is negligible during a short-circuit. While the core is assumed to have an infinite permeability to calculate short-circuit inductances, and it is a reasonable assumption since the core's magnetomotive force is negligible during a short-circuit, the same reasoning does not necessarily hold true for leakage fluxes in no-load conditions. This is because the core starts to saturate when the transformer is unloaded. To take this into account, a new analytical method is developed in this

  4. Dynamic adaptive chemistry with operator splitting schemes for reactive flow simulations

    NASA Astrophysics Data System (ADS)

    Ren, Zhuyin; Xu, Chao; Lu, Tianfeng; Singer, Michael A.

    2014-04-01

    A numerical technique that uses dynamic adaptive chemistry (DAC) with operator splitting schemes to solve the equations governing reactive flows is developed and demonstrated. Strang-based splitting schemes are used to separate the governing equations into transport fractional substeps and chemical reaction fractional substeps. The DAC method expedites the numerical integration of reaction fractional substeps by using locally valid skeletal mechanisms that are obtained using the directed relation graph (DRG) reduction method to eliminate unimportant species and reactions from the full mechanism. Second-order temporal accuracy of the Strang-based splitting schemes with DAC is demonstrated on one-dimensional, unsteady, freely-propagating, premixed methane/air laminar flames with detailed chemical kinetics and realistic transport. The use of DAC dramatically reduces the CPU time required to perform the simulation, and there is minimal impact on solution accuracy. It is shown that with DAC the starting species and resulting skeletal mechanisms strongly depend on the local composition in the flames. In addition, the number of retained species may be significant only near the flame front region where chemical reactions are significant. For the one-dimensional methane/air flame considered, speed-up factors of three and five are achieved over the entire simulation for GRI-Mech 3.0 and USC-Mech II, respectively. Greater speed-up factors are expected for larger chemical kinetics mechanisms.

  5. Atomistic-scale simulations of energetic materials with ReaxFF reactive force fields

    NASA Astrophysics Data System (ADS)

    Goddard, W. A., III; Strachan, A.

    2005-07-01

    Understanding the response of energetic materials to thermal or shock loading at the atomistic level demands a highly accurate description of the reaction dynamics of million atom systems to capture the complex chemical and mechanical behavior involved: nonequilibrium energy/mass transfer, molecule excitation and decomposition under high strain/heat rates, formation of defects, plastic flow, and phase transitions. To enable such simulations, we developed the ReaxFF reactive force fields based on quantum mechanics (QM) calculations of reactants, products, high-energy intermediates and transition states, but using functional forms suitable for large-scale molecular dynamics simulations of chemical reactions under extreme conditions. We will present an overview of recent progress in ReaxFF developments, including the extension of ReaxFF to new nitramine- based (nitromethane, HMX, PETN, TATB) and peroxide-based (TATP) explosives. To demonstrate the versatility and transferability of ReaxFF, we will present applications to solid composite propellants such as Al/Al2O3-metal nanoparticles embedded into solid explosive matrices (RDX, PETN).

  6. Influence of permeability anisotropy on mixing controlled reactive transport simulations in porous media

    NASA Astrophysics Data System (ADS)

    Chiogna, Gabriele; Herrera, Paulo

    2015-04-01

    Several studies have demonstrated how plume deformation induced by flow heterogeneity in porous media can enhance mixing of reactants. This enhancement can have important impact on mixing controlled reactions such a biodegradation of plumes of organic compounds. On the other hand, recent studies have indicated the possibility of observing complex flow topology on groundwater flow that occurs in anisotropic yet homogenous porous media. Moreover, it has been demonstrated that those complex flow topologies can also enhance solute mixing. We study the effect of medium anisotropy on reactive solute transport for the case of a chemical reactor composed of two homogeneous anisotropic layers. We simulate different injection strategies for different chemical reactions that involve two reactants. We demonstrate the effect of the medium anisotropy by analyzing the results of the simulations and identify best strategies for the operation and design of the system to maximize reaction rates. These findings could have potential application in the design of new remediation systems for contaminated groundwater, chemical reactors and other engineering problems that involve flow through porous media.

  7. Nanomaterials under extreme environments: A study of structural and dynamic properties using reactive molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Shekhar, Adarsh

    Nanotechnology is becoming increasingly important with the continuing advances in experimental techniques. As researchers around the world are trying to expand the current understanding of the behavior of materials at the atomistic scale, the limited resolution of equipment, both in terms of time and space, act as roadblocks to a comprehensive study. Numerical methods, in general and molecular dynamics, in particular act as able compliment to the experiments in our quest for understanding material behavior. In this research work, large scale molecular dynamics simulations to gain insight into the mechano-chemical behavior under extreme conditions of a variety of systems with many real world applications. The body of this work is divided into three parts, each covering a particular system: 1) Aggregates of aluminum nanoparticles are good solid fuel due to high flame propagation rates. Multi-million atom molecular dynamics simulations reveal the mechanism underlying higher reaction rate in a chain of aluminum nanoparticles as compared to an isolated nanoparticle. This is due to the penetration of hot atoms from reacting nanoparticles to an adjacent, unreacted nanoparticle, which brings in external heat and initiates exothermic oxidation reactions. 2) Cavitation bubbles readily occur in fluids subjected to rapid changes in pressure. We use billion-atom reactive molecular dynamics simulations on a 163,840-processor BlueGene/P supercomputer to investigate chemical and mechanical damages caused by shock-induced collapse of nanobubbles in water near amorphous silica. Collapse of an empty nanobubble generates high-speed nanojet, resulting in the formation of a pit on the surface. The pit contains a large number of silanol groups and its volume is found to be directly proportional to the volume of the nanobubble. The gas-filled bubbles undergo partial collapse and consequently the damage on the silica surface is mitigated. 3) The structure and dynamics of water confined in

  8. Three-dimensional model simulation of transient ground-water flow in the Albuquerque-Belen Basin, New Mexico

    USGS Publications Warehouse

    Kernodle, J.M.; Miller, Ryan S.; Scott, W.B.

    1987-01-01

    A three-dimensional digital model that simulates transient flow in the alluvial aquifer system underlying the Albuquerque-Belen Basin, New Mexico, was constructed as part of a regional aquifer study of the southwest alluvial basins. The model simulates hydraulic heads and changes in hydraulic heads for 1907 to 1979. Hydraulic-conductivity values used in the accepted model range from 0.25 ft/day in part of the Santa Fe Group to 50 ft/day in the fluvial deposits in the Rio Grande flood plain. The majority of the basin-fill material of the Santa Fe group of Tertiary and Quaternary age was modeled as having a horizontal hydraulic conductivity of either 30 or 40 ft/day. The simulated specific storage of the aquifer was 0.000001/ft and the simulated specific yield was 0.10. The aquifer was simulated as being vertically anisotropic with a ratio of vertical to horizontal hydraulic conductivity of 1:500. Simulations for 1976-79 indicated that of the 100,000 acre-ft of groundwater withdrawn annually from the basin-fill deposits outside of the Rio Grande flood plain, 68% was obtained from recharge around the basin margin, depletion of streams that are tributary to the Rio Grande, and the stream-aquifer system in the Rio Grande flood plain. Depletion of aquifer storage accounted for 25% of the groundwater supply to wells outside of the flood plain, and the remaining 7% was obtained by induced groundwater inflow from the Santo Domingo Basin. The model displayed an acceptable performance throughout the period of simulation. However, by the end of the simulation period, 1979, the portrayal of the Rio Grande flood-plain system as a specified hydraulic-head boundary was having adverse effects on the simulation. (Author 's abstract)

  9. Numerical simulation of the transient photoconductivity in a-Si:H as a function of excitation density

    SciTech Connect

    Feist, H.; Kunst, M.

    1997-07-01

    The dependence of the transient photoconductivity induced by pulsed excitation (TPC) on the excitation density is discussed with the help of numerical simulations. It is shown that recombination between excess mobile electrons and all excess holes (mainly localized) can explain the excitation density dependence of the TPC amplitude of standard a-Si:H at room temperature using a rate parameter k{sub BB} of 10{sup {minus}8} cm{sup 3}/s. This model leads to a decay faster than experimentally observed in the time range from 40 ns to 1 {micro}s. A variation of the recombination model is presented that gives short time range. Moreover comparison of the simulations with experimental data yields limits for the parameters of the conduction band tail. In particular, the time necessary to establish a dynamic equilibrium of excess electrons between delocalized states in the conduction band and localized states in the tail appears to be very informative.

  10. First-principles particle simulation and Boltzmann equation analysis of negative differential conductivity and transient negative mobility effects in xenon

    NASA Astrophysics Data System (ADS)

    Donko, Zoltan; Dyatko, Nikolay

    2016-06-01

    The Negative Differential Conductivity and Transient Negative Mobility effects in xenon gas are analyzed by a first-principles particle simulation technique and via an approximate solution of the Boltzmann transport equation (BE). The particle simulation method is devoid of the approximations that are traditionally adopted in the BE solutions in which: (i) the distribution function is searched for in a two-term form; (ii) the Coulomb part of the collision integral for the anisotropic part of the distribution function is neglected; (iii) Coulomb collisions are treated as binary events; and (iv) the range of the electron-electron interaction is limited to a cutoff distance. The results obtained from the two methods are, for both effects, in good qualitative agreement, small differences are attributed to the approximations listed above.

  11. Experimental and numerical simulations of ELM-like transient damage behaviors to different grade tungsten and tungsten alloys

    NASA Astrophysics Data System (ADS)

    Liu, Xiang; Lian, Youyun; Chen, Lei; Chen, Zhenkui; Chen, Jiming; Duan, Xuru; Fan, Jinlian; Song, Jiupeng

    2015-08-01

    Transient heat loads, such as plasma disruptions and ELMs, could induce plastic deformations, cracking, melting, even fatigue cracks and creep of tungsten (W) surface. A high purity W, CVD-W coating, TiC dispersion strengthened and K doped tungsten alloys were tested in a 60 kW electron-beam facility by simulating the transient load events under different base temperatures. It was found that CVD-W, W-TiC and W-K alloys have higher crack thresholds than high purity W, meanwhile CVD-W is more sensitive to the crack disappearing at elevated base temperatures. On the other hand, repetitive pulse loading like ELMs can induce serious network cracks even the power density was quite lower than the crack threshold determined by a single shot. The ABAQUS code was used to simulate the crack behaviors of ITER grade pure W by a single shot and a FE-SAFE code was adopted to estimate the fatigue life under ELMs-like loads. A good agreement with experiment results was found.

  12. [BPNN simulation of photocatalytic degradation of reactive scarlet BES by UV-Vis spectrophotometer].

    PubMed

    Zhang, Yun-Tao; He, Guo-Li; Xiang, Ming-Li

    2009-10-01

    The use of chemometric techniques and multivariate experimental designs for the photocatalytic reaction of reactive scarlet BES in aqueous solution under ultraviolet light irradiation is described. The efficiency of photocatalytic degradation was evaluated by the analysis of the parameter of decoloration efficiency determined by UV absorption at 540 nm using a UV-Vis spectrophotometer in different conditions. Five factors, such as the amount of titanium oxide ([TiO2]), the concentrations of reactive scarlet BES (c(0)), irradiation time (t), the pH value (pH) and temperature (T), were studied. [TiO2]. c(0), t and pH selected on the basis of the results of variance analysis by Plackett-Burman design were used as independent variables. Training sets and test sets of back propagation neural network (BPNN) were formed by Box-Behnken design and uniform design U10 (10 x 5(2) x 2) respectively. The process of photocatalytic degradation of the target object was simulated by the BPNN model. The correlation coefficient (r) of the calculation results for training set and test set by BPNN is 0.996 4 and 0.963 6 respectively, and the mean relative errors between the predictive value and experimental value of decoloration efficiency are 6.14 and 7.76, respectively. The modeled BPNN was applied to analyze the influence of four factors on decoloration efficiency. The results showed that the initial conditions of c(0) being lower, pH 5.0 and appropriate amount of [TiO2] contribute to improving the decoloration efficiency of reactive scarlet BES. Under the condition of c(0) = 40 mg x L(-1), the optimized experimental condition of the system was obtained: [TiO2] = 1.20 g x L(-1) and pH 5.0. Under the optimized experimental condition, the experimental value of decoloration efficiency is 98.20% when irradiation time is 35 minutes and the predictive value of decoloration efficiency is 99.16% under the same condition. The relative error of decoloration efficiency between the predictive

  13. Development of a ReaxFF reactive force field for ettringite and study of its mechanical failure modes from reactive dynamics simulations.

    PubMed

    Liu, Lianchi; Jaramillo-Botero, Andres; Goddard, William A; Sun, Huai

    2012-04-19

    Ettringite is a hexacalcium aluminate trisulfate hydrate mineral that forms during Portland cement hydration. Its presence plays an important role in controlling the setting rate of the highly reactive aluminate phases in cement paste and has also been associated with severe cracking in cured hardened cement. To understand how it forms and how its properties influence those of hardened cement and concrete, we have developed a first-principles-based ReaxFF reactive force field for Ca/Al/H/O/S. Here, we report on the development of this ReaxFF force field and on its validation and application using reactive molecular dynamics (RMD) simulations to characterize and understand the elastic, plastic, and failure response of ettringite at the atomic scale. The ReaxFF force field was validated by comparing the lattice parameters, pairwise distribution functions, and elastic constants of an ettringite crystal model obtained from RMD simulations with those from experiments. The predicted results are in close agreement with published experimental data. To characterize the atomistic failure modes of ettringite, we performed stress-strain simulations to find that Ca-O bonds are responsible for failure of the calcium sulfate and tricalcium aluminate (C3A) column in ettringite during uniaxial compression and tension and that hydrogen bond re-formation during compression induces an increase in plastic strain beyond the material's stress-strain proportionality limit. These results provide essential insight into understanding the mechanistic role of this mineral in cement and concrete degradation, and the ReaxFF potential developed in this work serves as a fundamental tool to further study the kinetics of hydration in cement and concrete. PMID:22413941

  14. Documentation of a computer program to simulate transient leakage from confining units using the modular finite-difference, ground-water flow model

    USGS Publications Warehouse

    Leake, S.A.; Leahy, P.P.; Navoy, A.S.

    1994-01-01

    Transient leakage into or out of a compressible fine-grained confining unit results from ground- water storage changes within the unit. The computer program described in this report provides a new method of simulating transient leakage using the U.S. Geological Survey modular finite- difference ground-water flow model (MODFLOW). The new program is referred to as the Transient- Leakage Package. The Transient-Leakage Package solves integrodifferential equations that describe flow across the upper and lower boundaries of confining units. For each confining unit, vertical hydraulic conductivity, thickness, and specific storage are specified in input arrays. These properties can vary from cell to cell and the confining unit need not be present at all locations in the grid; however, the confining units must be bounded above and below by model layers in which head is calculated or specified. The package was used in an example problem to simulate drawdown around a pumping well in a system with two aquifers separated by a confining unit. For drawdown values in excess of 1 centimeter, the solution using the new package closely matched an exact analytical solution. The problem also was simulated without the new package by using a separate model layer to represent the confining unit. That simulation was refined by using two model layers to represent the confining unit. The simulation using the Transient-Leakage Package was faster and more accurate than either of the simulations using model layers to represent the confining unit.

  15. Simulations of the global carbon cycle and anthropogenic CO{sub 2} transient. Annual report

    SciTech Connect

    Sarmiento, J.L.

    1994-07-01

    This research focuses on improving the understanding of the anthropogenic carbon dioxide transient using observations and models of the past and present. In addition, an attempt is made to develop an ability to predict the future of the carbon cycle in response to continued anthropogenic perturbations and climate change. Three aspects of the anthropogenic carbon budget were investigated: (1) the globally integrated budget at the present time; (2) the time history of the carbon budget; and (3) the spatial distribution of carbon fluxes. One of the major activities of this study was the participation in the model comparison study of Enting, et al. [1994] carried out in preparation for the IPCC 1994 report.

  16. Numerical simulation of transient temperature field during laser keyhole welding of 304 stainless steel sheet

    NASA Astrophysics Data System (ADS)

    Wang, Renping; Lei, Yongping; Shi, Yaowu

    2011-06-01

    A three-dimensional transient numerical model was developed to study the temperature field and molten pool shape during continuous laser keyhole welding. The volume-of-fluid (VOF) method was employed to track free surfaces. Melting and evaporation enthalpy, recoil pressure, surface tension, and energy loss due to evaporating materials were considered in this model. The enthalpy-porosity technique was employed to account for the latent heat during melting and solidification. Temperature fields and weld pool shape were calculated using FLUENT software. The calculated weld dimensions agreed reasonable well with the experimental results. The effectiveness of the developed computational procedure had been confirmed.

  17. Hybrid finite-volume/transported PDF method for the simulation of turbulent reactive flows

    NASA Astrophysics Data System (ADS)

    Raman, Venkatramanan

    A novel computational scheme is formulated for simulating turbulent reactive flows in complex geometries with detailed chemical kinetics. A Probability Density Function (PDF) based method that handles the scalar transport equation is coupled with an existing Finite Volume (FV) Reynolds-Averaged Navier-Stokes (RANS) flow solver. The PDF formulation leads to closed chemical source terms and facilitates the use of detailed chemical mechanisms without approximations. The particle-based PDF scheme is modified to handle complex geometries and grid structures. Grid-independent particle evolution schemes that scale linearly with the problem size are implemented in the Monte-Carlo PDF solver. A novel algorithm, in situ adaptive tabulation (ISAT) is employed to ensure tractability of complex chemistry involving a multitude of species. Several non-reacting test cases are performed to ascertain the efficiency and accuracy of the method. Simulation results from a turbulent jet-diffusion flame case are compared against experimental data. The effect of micromixing model, turbulence model and reaction scheme on flame predictions are discussed extensively. Finally, the method is used to analyze the Dow Chlorination Reactor. Detailed kinetics involving 37 species and 158 reactions as well as a reduced form with 16 species and 21 reactions are used. The effect of inlet configuration on reactor behavior and product distribution is analyzed. Plant-scale reactors exhibit quenching phenomena that cannot be reproduced by conventional simulation methods. The FV-PDF method predicts quenching accurately and provides insight into the dynamics of the reactor near extinction. The accuracy of the fractional time-stepping technique in discussed in the context of apparent multiple-steady states observed in a non-premixed feed configuration of the chlorination reactor.

  18. Simulation of transient flow in a shock tunnel and a high Mach number nozzle

    NASA Technical Reports Server (NTRS)

    Jacobs, P. A.

    1991-01-01

    A finite volume Navier-Stokes code was used to simulate the shock reflection and nozzle starting processes in an axisymmetric shock tube and a high Mach number nozzle. The simulated nozzle starting processes were found to match the classical quasi-1-D theory and some features of the experimental measurements. The shock reflection simulation illustrated a new mechanism for the driver gas contamination of the stagnated test gas.

  19. A computer simulation of the transient response of a 4 cylinder Stirling engine with burner and air preheater in a vehicle

    NASA Astrophysics Data System (ADS)

    Martini, W. R.

    1981-03-01

    A series of computer programs are presented with full documentation which simulate the transient behavior of a modern 4 cylinder Siemens arrangement Stirling engine with burner and air preheater. Cold start, cranking, idling, acceleration through 3 gear changes and steady speed operation are simulated. Sample results and complete operating instructions are given. A full source code listing of all programs are included.

  20. A computer simulation of the transient response of a 4 cylinder Stirling engine with burner and air preheater in a vehicle

    NASA Technical Reports Server (NTRS)

    Martini, W. R.

    1981-01-01

    A series of computer programs are presented with full documentation which simulate the transient behavior of a modern 4 cylinder Siemens arrangement Stirling engine with burner and air preheater. Cold start, cranking, idling, acceleration through 3 gear changes and steady speed operation are simulated. Sample results and complete operating instructions are given. A full source code listing of all programs are included.

  1. Large-scale reactive molecular dynamics simulation and kinetic modeling of high-temperature pyrolysis of the Gloeocapsomorphaprisca microfossils.

    PubMed

    Zou, Chenyu; Raman, Sumathy; van Duin, Adri C T

    2014-06-12

    The ability to predict accurately the thermal conversion of complex carbonaceous materials is of value in both petroleum exploration and refining operations. Modeling the thermal cracking of kerogen under basinal heating conditions improves the predrill prediction of oil and gas yields and quality, thereby ultimately lowering the exploration risk. Modeling the chemical structure and reactivity of asphaltene from petroleum vacuum residues enables prediction of coke formation and properties in refinery processes, thereby lowering operating cost. The chemical structure-chemical yield modeling (CS-CYM) developed by Freund et al. is more rigorous, time-consuming, and requires a great deal of chemical insight into reaction network and reaction kinetics. The present work explores the applicability of a more fundamental atomistic simulation using the quantum mechanically based reactive force field to predict the product yield and overall kinetics of decomposition of two biopolymers, namely, the Kukersite and Gutternberg. Reactive molecular dynamics (RMD) simulations were performed on systems consisting of 10(4) to 10(5) atoms at different densities and temperatures to derive the overall kinetic parameters and a lumped kinetic model for pyrolysis. The kinetic parameters derived from the simulated pyrolysis of an individual component and the mixture of all four components in Guttenberg reveal the role of cross-talk between the fragments and enhanced reactivity of component A by radicals from other components. The Arrhenius extrapolation of the model yields reasonable prediction for the overall barrier for cracking. Because simulations were run at very high temperature (T > 1500 K) to study cracking within the simulation time of up to 1 ns, it, however, led to the entropically favored ethylene formation as a dominant decomposition route. Future work will focus on evaluating the applicability of accelerated reactive MD approaches to study cracking. PMID:24821589

  2. Effect of tidal fluctuations on transient dispersion of simulated contaminant concentrations in coastal aquifers

    USGS Publications Warehouse

    La Licata, Ivana; Langevin, Christian D.; Dausman, Alyssa M.; Alberti, Luca

    2011-01-01

    Variable-density groundwater models require extensive computational resources, particularly for simulations representing short-term hydrologic variability such as tidal fluctuations. Saltwater-intrusion models usually neglect tidal fluctuations and this may introduce errors in simulated concentrations. The effects of tides on simulated concentrations in a coastal aquifer were assessed. Three analyses are reported: in the first, simulations with and without tides were compared for three different dispersivity values. Tides do not significantly affect the transfer of a hypothetical contaminant into the ocean; however, the concentration difference between tidal and non-tidal simulations could be as much as 15%. In the second analysis, the dispersivity value for the model without tides was increased in a zone near the ocean boundary. By slightly increasing dispersivity in this zone, the maximum concentration difference between the simulations with and without tides was reduced to as low as 7%. In the last analysis, an apparent dispersivity value was calculated for each model cell using the simulated velocity variations from the model with tides. Use of apparent dispersivity values in models with a constant ocean boundary seems to provide a reasonable approach for approximating tidal effects in simulations where explicit representation of tidal fluctuations is not feasible.

  3. Effect of tidal fluctuations on transient dispersion of simulated contaminant concentrations in coastal aquifers

    USGS Publications Warehouse

    La Licata, Ivana; Langevin, Christian D.; Dausman, Alyssa M.; Alberti, Luca

    2013-01-01

    Variable-density groundwater models require extensive computational resources, particularly for simulations representing short-term hydrologic variability such as tidal fluctuations. Saltwater-intrusion models usually neglect tidal fluctuations and this may introduce errors in simulated concentrations. The effects of tides on simulated concentrations in a coastal aquifer were assessed. Three analyses are reported: in the first, simulations with and without tides were compared for three different dispersivity values. Tides do not significantly affect the transfer of a hypothetical contaminant into the ocean; however, the concentration difference between tidal and non-tidal simulations could be as much as 15%. In the second analysis, the dispersivity value for the model without tides was increased in a zone near the ocean boundary. By slightly increasing dispersivity in this zone, the maximum concentration difference between the simulations with and without tides was reduced to as low as 7%. In the last analysis, an apparent dispersivity value was calculated for each model cell using the simulated velocity variations from the model with tides. Use of apparent dispersivity values in models with a constant ocean boundary seems to provide a reasonable approach for approximating tidal effects in simulations where explicit representation of tidal fluctuations is not feasible.

  4. 2D fluid simulations of discharges at atmospheric pressure in reactive gas mixtures

    NASA Astrophysics Data System (ADS)

    Bourdon, Anne

    2015-09-01

    Since a few years, low-temperature atmospheric pressure discharges have received a considerable interest as they efficiently produce many reactive chemical species at a low energy cost. This potential is of great interest for a wide range of applications as plasma assisted combustion or biomedical applications. Then, in current simulations of atmospheric pressure discharges, there is the need to take into account detailed kinetic schemes. It is interesting to note that in some conditions, the kinetics of the discharge may play a role on the discharge dynamics itself. To illustrate this, we consider the case of the propagation of He-N2 discharges in long capillary tubes, studied for the development of medical devices for endoscopic applications. Simulation results put forward that the discharge dynamics and structure depend on the amount of N2 in the He-N2 mixture. In particular, as the amount of N2 admixture increases, the discharge propagation velocity in the tube increases, reaches a maximum for about 0 . 1 % of N2 and then decreases, in agreement with experiments. For applications as plasma assisted combustion with nanosecond repetitively pulsed discharges, there is the need to handle the very different timescales of the nanosecond discharge with the much longer (micro to millisecond) timescales of combustion processes. This is challenging from a computational point of view. It is also important to better understand the coupling of the plasma induced chemistry and the gas heating. To illustrate this, we present the simulation of the flame ignition in lean mixtures by a nanosecond pulsed discharge between two point electrodes. In particular, among the different discharge regimes of nanosecond repetitively pulsed discharges, a ``spark'' regime has been put forward in the experiments, with an ultra-fast local heating of the gas. For other discharge regimes, the gas heating is much weaker. We have simulated the nanosecond spark regime and have observed shock waves

  5. Simulating the reactive transport of nitrogen species in a regional irrigated agricultural groundwater system

    NASA Astrophysics Data System (ADS)

    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

  6. WHTSubmersible: a simulator for estimating transient circulation temperature in offshore wells with the semi-submersible platform

    NASA Astrophysics Data System (ADS)

    Song, Xun-cheng; Liu, Yong-wang; Guan, Zhi-chuan

    2015-10-01

    Offshore wellbore temperature field is significant to drilling fluids program, equipment selection, evaluations on potential risks caused by casing thermal stress, etc. This paper mainly describes the theoretical basis, module structure and field verification of the simulator WHTSubmersible. This computer program is a useful tool for estimating transient temperature distribution of circulating drilling fluid on semi-submersible platform. WHTSubmersible is based on a mathematical model which is developed to consider radial and axial two-dimensional heat exchange of the inner drill pipe, the annulus, the drill pipe wall, the sea water and the formation in the process of drilling fluid circulation. The solution of the discrete equations is based on finite volume method with an implicit scheme. This scheme serves to demonstrate the numerical solution procedure. Besides, the simulator also considers the heating generated by drilling fluid circulation friction, drill bit penetrating rocks, friction between the drill column and the borehole wall, and the temperature effect on thermal physical properties and rheology of the drilling fluid. These measures ensure more accurate results. The simulator has been programmed as a dynamic link library using Visual C++, the routine interface is simple, which can be connected with other computer programs conveniently. The simulator is validated with an actual well temperature filed developed on a semi-submersible platform in South China, and the error is less than 5 %.

  7. A CYLINDRICALLY SYMMETRIC UNIAXIAL PML MAXWELL SOLVER FOR TRANSIENT ATMOSPHERIC ELECTRICITY SIMULATIONS

    SciTech Connect

    E. M. SYMBALISTY

    2001-07-01

    The recent interest in high altitude discharges known as red sprites, blue jets, and elves has stimulated the modeling of transient atmospheric electricity. The modeling of these high altitude discharges require an initiating cloud-to-ground or intracloud lightning event in order to pre-condition the electric field between the cloud tops and the ionosphere. In this short paper we describe a finite difference time domain (FDTD) numerical solution of Maxwell's equations based on the Yee (Yee 1966) algorithm coupled with a uniaxial perfectly matched layer (PML, Berenger 1994) boundary treatment. The PML theory has advanced considerably since its original formulation in cartesian coordinates for lossless media, and is computationally efficient to implement. Another boundary treatment possibility for our sources that produce radiative and electrostatic fields, which we do not consider here, is a multipole expansion in the time domain for the electromagnetic fields.

  8. Occurrence of transient puffs in a rotary-kiln incinerator simulator

    SciTech Connect

    Linak, W.P.; Kilgroe, J.D.; McSorley, J.A.; Wendt, J.O.L.; Dunn, J.E.

    1987-01-01

    This article discusses a statistically designed parametric investigation to determine which waste and kiln variables (charge mass, charge surface area, charge composition, and kiln temperature) significantly affect both instantaneous intensity and total magnitude of the puffs leaving a kiln used to incinerate simple prototype plastic wastes, ranging from polyethylene to polyvinychloride. Results show the relative ease with which failure conditions are achieved, even at high excess air values and high kiln temperatures. Transient puffs leaving the kiln contain a number of hazardous compounds. Increasing kiln temperature does not necessarily decrease the puff intensity and may in fact cause an increase. However, the total mass emitted always decreases with increasing temperature. In addition, the mass, surface area, and composition of the charge are all important.

  9. Simulation of an X-ray laser in the transient gain-saturation regime

    SciTech Connect

    Starikov, F A; Volkov, V A; Gasparyan, P D; Roslov, V I

    2009-09-30

    By using the TRANS code, we performed three-dimensional calculations of amplified spontaneous emission (ASE) in X-ray lasers on the 3p-3s transition in Ne-like Ge ({lambda} = 19.6 nm) and Ti ({lambda} = 2.6 nm) operating in the transient regime upon irradiation of a flat target by a high-power picosecond laser pulse focused into a line with one or two nanosecond prepulses. The hydrodynamics and population kinetics of the active medium of X-ray lasers were calculated by using the SS-9M code. The pulse duration, the gain, the spatial structure of the laser beam and the type of influence of a 'travelling' pump wave on the ASE brightness obtained in calculations are in agreement with the experimental data. The use of the 'travelling pump wave' leads not only to the increase in the ASE brightness but also considerably reduces its angular divergence. (active media)

  10. Numerical simulation of the operation of a MHD generator in transient regimes in MHD power stations

    SciTech Connect

    Bityurin, V.A.; Ivanov, P.P.; Koryagina, G.M.; Lyubimov, G.A.; Medin, S.A.; Morozov, G.N.; Prokop, A.S.

    1982-09-01

    Transient regimes of a MHD generator operating in combination with equipment in a MHD power station are analzyed with the help of a numerical model. The MHD generator, whose flow-through part consists of a nozzle, a channel, and a diffuser, is regulated by changing the flow rate and the load. Three types of MHD channels are studied: Faraday supersonic and subsonic, and diagonal supersonic. Their characteristics are presented and the efficiency of the MHD power station under nonrated regimes is determined. It is established that a MHD generator and the MHD power station as a whole admit quite efficient and deep regulation of the change in the flow rate of the working body.

  11. ELM simulation experiments using transient heat and particle load produced by a magnetized coaxial plasma gun

    NASA Astrophysics Data System (ADS)

    Shoda, K.; Sakuma, I.; Iwamoto, D.; Kikuchi, Y.; Fukumoto, N.; Nagata, M.

    2011-10-01

    It is considered that thermal transient events such as type I edge-localized modes (ELMs) and disruptions will limit the lifetime of plasma-facing components (PFCs) in ITER. It is predicted that the heat load onto the PFCs during type I ELMs in ITER is 0.2-2MJ/m2 with pulse length of ~0.1-1ms. We have investigated interaction between transient heat and particle load and the PFCs by using a magnetized coaxial plasma gun (MCPG) at University of Hyogo. In the experiment, a pulsed plasma with duration of ~0.5ms, incident ion energy of ~30eV, and surface absorbed energy density of ~0.3-0.7MJ/m2 was produced by the MCPG. However, no melting occurred on a tungsten surface exposed to a single plasma pulse of ~0.7MJ/m2, while cracks clearly appeared at the edge part of the W surface. Thus, we have recently started to improve the performance of the MCPG in order to investigate melt layer dynamics of a tungsten surface such as vapor cloud formation. In the modified MCPG, the capacitor bank energy for the plasma discharge is increased from 24.5 kJ to 144 kJ. In the preliminary experiments, the plasmoid with duration of ~0.6 ms, incident ion energy of ~ 40 eV, and the surface absorbed energy density of ~2 MJ/m2 was successfully produced at the gun voltage of 6 kV.

  12. Hierarchical Testing with Automated Document Generation for Amanzi, ASCEM's Subsurface Flow and Reactive Transport Simulator

    NASA Astrophysics Data System (ADS)

    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).

  13. Reactive Fluid Flow in Contact-Metamorphic Aureoles With Variable Permeability - Insights From Numerical Simulations

    NASA Astrophysics Data System (ADS)

    Nabelek, P.

    2006-05-01

    Numerical simulations of mineral reaction progress in calc-silicate rocks provide information on the temporal evolution of hydrodynamic systems around cooling plutons. Flow of reactive H2O-CO2 fluids and progress of metamorphic reactions in an aureole with a layered permeability structure were simulated using a modified version of the SUTRA code that allows calculation of mineral reaction progress. The intrusion was assumed to be a laccolith, 8 km wide at the base and 4 km high in the middle. Magmatic, metamorphic, and sedimentary fluid sources were considered. The rate of calc-silicate reaction progress was assumed to be related to ΔG's of the considered reactions. Calcareous pelite formations in which metamorphic reactions occurred were assumed to have greater permeability than quartzites and pure marbles. Results show that after magma intrusion, fluid flow is away from the intrusion as the hydrostatic head increases with temperature in the inner aureole and magmatic fluids flow outward. This flow regime remains for several thousand years but becomes less vigorous with time. Local high fluid pressures occur at sites of decarbonation reactions which move away from the intrusion. Fluid composition in the aureole initially becomes heterogeneous as CO2 is evolved into the high-permeability beds, but eventually the heterogeneity diminishes as CO2 is distributed. For a permeability contrast of 100, fluid composition becomes qualitatively homogeneous in most of the aureole by 10 ky, and sooner for a lesser permeability contrast. Progress of mineral reactions is rapid within the first few thousands of years after magma intrusion, but the essential mineral characteristics of the aureole are established by ~10 ky. Further evolution of the hydrodynamic system toward Bénard convective cells after several tens of ky has little effect on the distribution of the model minerals assemblages, which mimic very well assemblages seen in calc-silicate aureoles around laccoliths.

  14. A reactive transport model to simulate uranium immobilization through pH manipulation

    SciTech Connect

    Zhang, Fan; Luo, Wensui; Watson, David B; Peterson, Mark J; Gu, Baohua; Spalding, Brian Patrick; Jardine, Philip M

    2008-07-01

    Saprolite cores collected from around the former S-3 Ponds waste disposal site on the Oak Ridge Reservation in east Tennessee, USA, exhibit low pH and high concentrations of Al, Ca, Mg, Mn, various trace metals such as Ni and Co, and radionuclides such as U and Tc. Because uranium is one of the major contaminants of concern at the site, its behavior was of particular interest. The mobility of uranium depends highly on pH. Groundwater titration experiments showed that when pH was increased from 3.87 to 5.45 with addition of dissolved sodium hydroxide, concentration of aqueous uranium decreased from 50 ppm to less than 5 ppm. However, base additions to the sediments to increase pH are strongly buffered by various precipitation and sorption reactions. This study was undertaken to investigate the geochemical processes that control contaminant mobility and to develop a practical model to predict uranium immobilization under conditions where pH is manipulated for remediation of geochemically complex sites. The method of Spalding and Spalding was utilized to model soil buffer capacity by treating aquifer solids as a polyprotic acid. Aluminum precipitation and dissolution kinetics was included in HydroGeoChem v5.0 in addition to an equilibrium reaction model that considers aqueous complexation, precipitation, sorption and soil buffering with pH-dependent ion exchange capacity. The HydroGeoChem model was successfully utilized to simulate batch titration experiments and comparison of reactive transport model results with pH manipulation column experiments were in close agreement. The model was also calibrated to simulate acidic groundwater percolating through carbonate gravel at the site.

  15. Application of block-scale effective dispersion to reactive transport simulations in groundwater

    NASA Astrophysics Data System (ADS)

    Herrera, Paulo; Cortinez, Joaquin; Valocchi, Albert

    2015-04-01

    In the groundwater literature, macrodispersion has traditionally been derived and applied to account for plume spreading -i.e. deformation of the water volume that contains solute mass- due to the overall heterogeneity of aquifers. Several experimental and numerical studies have verified that the use of a macrodispersion coefficient within an advection-dispersion equation can reproduce plume spreading in mildly heterogeneous aquifers. More recently, there have been new extensions to the macrodispersion theory to separately account for block-scale filtering effects due to the use of finite-size numerical grids, and for deriving effective macrodispersion coefficients to account for solute mixing and dilution. We combine the concepts of block-scale dependent and effective dispersion to account for the effect of unresolved subgrid-scale heterogeneity on synthetic numerical simulations of a mixing controlled bimolecular reaction. We demonstrate that by using a time-dependent effective block-scale dispersion coefficient we are able to reproduce overall reaction rates for different scenarios defined according to parameters such as: grid size, Peclet number, aquifer heterogeneity, etc. Moreover, we verify that for long-times the block-scale effective dispersion coefficient that reproduces mixing is equal to the previously derived block-scale dispersion coefficient that reproduces spreading. Given that the block-scale dispersion coefficient is similar to the traditional macrodispersion coefficient in the limit of infinitely large block-sizes, we conclude that the block-scale time-dependent dispersion coefficient constitutes a natural extension of the macrodispersion theory that provides a unified framework for numerical simulations of reactive transport in heterogeneous aquifers.

  16. Simulation of advective flow under steady-state and transient recharge conditions, Camp Edwards, Massachusetts Military Reservation, Cape Cod, Massachusetts

    USGS Publications Warehouse

    Walter, Donald A.; Masterson, John P.

    2003-01-01

    The U.S. Geological Survey has developed several ground-water models in support of an investigation of ground-water contamination being conducted by the Army National Guard Bureau at Camp Edwards, Massachusetts Military Reservation on western Cape Cod, Massachusetts. Regional and subregional steady-state models and regional transient models were used to (1) improve understanding of the hydrologic system, (2) simulate advective transport of contaminants, (3) delineate recharge areas to municipal wells, and (4) evaluate how model discretization and time-varying recharge affect simulation results. A water-table mound dominates ground-water-flow patterns. Near the top of the mound, which is within Camp Edwards, hydraulic gradients are nearly vertically downward and horizontal gradients are small. In downgradient areas that are further from the top of the water-table mound, the ratio of horizontal to vertical gradients is larger and horizontal flow predominates. The steady-state regional model adequately simulates advective transport in some areas of the aquifer; however, simulation of ground-water flow in areas with local hydrologic boundaries, such as ponds, requires more finely discretized subregional models. Subregional models also are needed to delineate recharge areas to municipal wells that are inadequately represented in the regional model or are near other pumped wells. Long-term changes in recharge rates affect hydraulic heads in the aquifer and shift the position of the top of the water-table mound. Hydraulic-gradient directions do not change over time in downgradient areas, whereas they do change substantially with temporal changes in recharge near the top of the water-table mound. The assumption of steady-state hydraulic conditions is valid in downgradient area, where advective transport paths change little over time. In areas closer to the top of the water-table mound, advective transport paths change as a function of time, transient and steady-state paths

  17. Three Dimensional Transient Turbulent Simulations of Scramjet Fuel Injection and Combustion

    NASA Astrophysics Data System (ADS)

    Bahbaz, Marwane

    2011-11-01

    Scramjet is a propulsion system that is more effective for hypersonic flights (M >5). The main objective of the simulation is to understand both the mixing and combustion process of air flow using hydrogen fuel in high speed environment s. The understanding of this phenomenon is used to determine the number of fuel injectors required to increase combustion efficiency and energy transfer. Due to the complexity of this simulation, multiple software tools are used to achieve this objective. First, Solid works is used to draw a scramjet combustor with accurate measurements. Second software tool used is Gambit; It is used to make several types of meshes for the scramjet combustor. Finally, Open Foam and CFD++ are software used to process and post process the scramjet combustor. At this stage, the simulation is divided into two categories. The cold flow category is a series of simulations that include subsonic and supersonic turbulent air flow across the combustor channel with fuel interaction from one or more injectors'. The second category is the combustion simulations which involve fluid flow and fuel mixing with ignition. The simulation and modeling of scramjet combustor will assist to investigate and understand the combustion process and energy transfer in hypersonic environment.

  18. Voltage-dependent photocurrent transients of PTB7:PC70BM solar cells: Experiment and numerical simulation

    NASA Astrophysics Data System (ADS)

    Li, Zhe; Lakhwani, Girish; Greenham, Neil C.; McNeill, Christopher R.

    2013-07-01

    Transient photocurrent measurements on efficient polymer/fullerene solar cells based on a blend of the donor polymer PTB7 with the fullerene acceptor PC70BM are reported. In particular, we examine the light intensity dependence and voltage dependence of the turn-on and turn-off photocurrent dynamics of devices in response to a 200 μs square light pulse. At short circuit, subtle changes in the turn-on and turn-off dynamics are observed consistent with charge-density-dependent transport phenomena. As the working voltage is moved from short circuit to open circuit, we observe the appearance of an initial transient photocurrent peak a few microseconds after turn-on before the device settles to steady state. Furthermore, we observe only a weak dependence of the charge extraction dynamics on the working voltage, with the amount of charge extracted monotonically decreasing as the working voltage is moved from short circuit to open circuit. This collection of features is interpreted with the aid of numerical simulations in terms of charge trapping, with increased trap-assisted recombination closer to open circuit. The operation of devices fabricated with and without the solvent additive di-iodooctane is also compared. Charge trapping features are reduced for optimized devices fabricated with the solvent additive compared to devices fabricated without. The use of the solvent additive di-iodooctane in this system is therefore important in minimizing trap-assisted recombination.

  19. Progress towards the development of transient ram accelerator simulation as part of the U.S. Air Force Armament Directorate Research Program

    NASA Astrophysics Data System (ADS)

    Sinha, N.; York, B. J.; Dash, S. M.; Drabczuk, R.; Rolader, G. E.

    1992-07-01

    This paper describes the development of an advanced CFD simulation capability in support of the U.S. Air Force Armament Directorate's ram accelerator research initiative. The state-of-the-art CRAFT computer code has been specialized for high fidelity, transient ram accelerator simulations via inclusion of generalized dynamic gridding, solution adaptive grid clustering, high pressure thermochemistry, etc. Selected ram accelerator simulations are presented which serve to exhibit the CRAFT code's capabilities and identify some of the principal research/design issues.

  20. Time-Domain Simulations of Transient Species in Experimentally Relevant Environments.

    PubMed

    Ueltschi, Tyler W; Fischer, Sean A; Aprà, Edoardo; Tarnovsky, Alexander N; Govind, Niranjan; El-Khoury, Patrick Z; Hess, Wayne P

    2016-02-01

    Simulating the spectroscopic properties of short-lived thermal and photochemical reaction intermediates and products is a challenging task, as these species often feature atypical molecular and electronic structures. The complex environments in which such species typically reside in practice add further complexity to the problem. Herein, we tackle this problem in silico using ab initio molecular dynamics (AIMD) simulations, employing iso-CHBr3, namely H(Br)C-Br-Br, as a prototypical system. This species was chosen because it features both a nonconventional C-Br-Br bonding pattern, as well as a strong dependence of its spectral features on the local environment in which it resides, as illustrated in recent experimental reports. We simulate the UV-vis and IR spectra of iso-CHBr3 in the gas phase, as well as in a Ne cluster (64 atoms) and in a methylcyclohexane cage (14 solvent molecules) representative of the previously characterized matrix isolated and solvated iso-CHBr3 species. We exclusively perform fully quantum mechanical static and dynamic simulations. By comparing our condensed phase simulations to their experimental analogues, we stress the importance of (i) conformational sampling, even at cryogenic temperatures, and (ii) using a fully quantum mechanical description of both solute and bath to properly account for the experimental observables. PMID:26752240

  1. Simulations of compressible, diffusive, reactive flows with detailed chemistry using a high-order hybrid WENO-CD scheme

    NASA Astrophysics Data System (ADS)

    Ziegler, Jack L.

    A hybrid weighted essentially non-oscillatory (WENO)/centered-difference (CD) numerical method, with low numerical dissipation, high-order shock-capturing, and structured adaptive mesh refinement (SAMR), has been developed for the direct numerical simulation (DNS) of the multicomponent, compressive, reactive Navier-Stokes equations. The method enables accurate resolution of diffusive processes within reaction zones. This numerical method is verified with a series of one- and two-dimensional test problems, including a convergence test of a two-dimensional unsteady reactive double Mach reflection problem. Validation of the method is conducted with experimental comparisons of three applications all of which model multi-dimensional, unsteady reactive flow: an irregular propane detonation, shock and detonation bifurcations, and spark ignition deflagrations.

  2. Three-dimensional transient numerical simulation for intake process in the engine intake port-valve-cylinder system.

    PubMed

    Luo, Ma-Ji; Chen, Guo-Hua; Ma, Yuan-Hao

    2003-01-01

    This paper presents a KIVA-3 code based numerical model for three-dimensional transient intake flow in the intake port-valve-cylinder system of internal combustion engine using body-fitted technique, which can be used in numerical study on internal combustion engine with vertical and inclined valves, and has higher calculation precision. A numerical simulation (on the intake process of a two-valve engine with a semi-sphere combustion chamber and a radial intake port) is provided for analysis of the velocity field and pressure field of different plane at different crank angles. The results revealed the formation of the tumble motion, the evolution of flow field parameters and the variation of tumble ratios as important information for the design of engine intake system. PMID:12765285

  3. Transient simulation of oxygen stable isotopes over the Asian monsoon region with the iLOVECLIM model

    NASA Astrophysics Data System (ADS)

    Caley, Thibaut; Roche, Didier; Renssen, Hans

    2015-04-01

    The Asian summer monsoon affects the economical prosperity of vast, heavily populated regions (almost two-third of humanity). Asian summer monsoon dynamics at the orbital scale is a subject of considerable debate. Central in this debate is the interpretation of the Asian speleothem d18O record as a valid proxy for summer monsoon intensity. In this study, we present a transient simulation of the last 150,000 years, performed with a numerical isotope-enabled fully coupled atmosphere-ocean-vegetation model (iLOVECLIM). This enables us to assess the nature of the d18O signal in South Asian speleothems. We discuss the validity of Asian speleothem d18O records as a proxy for summer monsoon intensity and the ultimate forcings of Asian monsoon precipitations at orbital scale.

  4. Development of single fluid volume element method for simulation of transient fluid flow in self-siphons

    NASA Astrophysics Data System (ADS)

    Viridi, S.; Novitrian, Nurhayati, Hidayat, W.; Latief, F. D. E.; Zen, F. P.

    2014-09-01

    A simple model for transient flow in a narrow pipe is presented in this work. The model is simply derived from Newton's second law of motion. As an example it is used to predict flow occurrence in two forms of self-siphon, which are inverted-U and M-like forms. Simulation for system consists only a vertical pipe is also presented since it is actually part of the both siphon systems. For the simple systems the model can have good predictions but for the complex system it can only have 89.6 % good prediction. Its simplicity can be used to illustrate how the interface between fluid and air, single fluid volume element (SFVE) moves along the siphon. The method itself is named as SFVE method.

  5. A refined computer program for the transient simulation of ground coupled heat pump systems

    NASA Astrophysics Data System (ADS)

    Andrews, J. W.; Metz, P. D.; Saunders, J. H.

    1983-04-01

    The use of the earth as a heat source/sink or storage medium for various heat pump based space conditioning systems were investigated. A computer program ground coupled system (GROCS) was developed to model the behavior of ground coupling devices. The GROCS was integrated with TRNSYS, the solar system simulation program, to permit the simulation of complete ground coupled heat pump systems. Experimental results were compared to GROCS simulation results for model validation. It is found that the model has considerable validity. A refined version of the GROCS-TRNSYS program developed to model vertical or horizontal earth coil systems, which considers system cycling is described. The design of the program and its interaction with TRNSYS are discussed.

  6. Large-eddy simulation of the transient and near-equilibrium behavior of precipitating shallow convection

    NASA Astrophysics Data System (ADS)

    Heus, Thijs; Seifert, Axel; Pincus, Robert; Stevens, Bjorn

    Cloud-aerosol remain one of the largest uncertainties in climate modeling. Many of the postulated cloud-aerosol interactions involve precipitation to limit cloud size and life time, in particular for barely precipitating shallow cumulus clouds. If the precipitation exceeds a certain threshold, it will create feedback on the cloud field through cold pools and mesoscale organization. Such mesoscale responses have mostly been ignored so far in the discussion of aerosol indirect effects. We study the sensitivity of trade wind cumulus clouds to perturbations in cloud droplet number concentrations. Over time, the cloud system approaches a radiative-convective equilibrium state. The transient behavior and the properties of the near-equilibrium cloud field depend on the microphysical state and therefore on the cloud droplet number density. The primary response of the cloud field to changes in the cloud droplet number density is deepening of the cloud layer, and results in a shorter cloud life time. If the atmospheric time scales are long enough compared to the microphysical time scales, the cloud field may reach a near-equilibrium regime. In this regime, the decrease in cloud cover compensates much of the brightening of the clouds, and the overall effect on the albedo is small.

  7. Information-gap robustness for the test analysis correlation of nonlinear transient simulation

    SciTech Connect

    Hemez, F. M.; Ben-Haim, Yakov,; Cogan, S.

    2002-01-01

    An alternative to the theory of probability is applied to the problem of assessing the robustness of test-analysis correlation to parametric sources of uncertainty. The analysis technique is based on the theory of information-gap, which models the clustering of uncertain events in families of nested sets instead of assuming a probability structure. The system investigated is the propagation of a transient impact through a layer of hyper-elastic material. The two sources of non-linearity are the softening of the constitutive law implemented to model the hyper-elastic material and contact dynamics at the interface between metallic and crushable materials. The robustness of test-analysis correlation to sources of parametric variability is first studied to identify the parameters of the model that significantly influence the agreement between measurements and predictions. Calibration under non-probabilistic uncertainty is then illustrated. Finally, two information-gap models of uncertainty are embedded to represent uncertainty not only in the knowledge of the model's parameters but also in the form of the model itself. Although computationally expensive, it is demonstrated that the information-gap reasoning can greatly enhance our understanding of a moderately complex system when the theory of probability cannot be applied due to insufficient information.

  8. Transient simulations of large-scale hydrogeological processes causing temperature and salinity anomalies in the Tiberias Basin

    NASA Astrophysics Data System (ADS)

    Magri, Fabien; Inbar, Nimrod; Siebert, Christian; Rosenthal, Eliahu; Guttman, Joseph; Möller, Peter

    2015-01-01

    Hot and salty waters occur in the surroundings of the Lake Tiberias. Transient numerical simulations of thermally-driven flow without salinity effects show that mixed convection can explain the upsurge of thermal waters through permeable faults and the high temperature gradient in the Lower Yarmouk Gorge (LYG). It turns out that by including salinity effects, the flow patterns differ from those of a purely thermal regime because heavy brines dampen upward buoyant flow and convective cells. Accordingly, the fault permeability had to be increased to restore a good fit with the measured temperatures. This further supports the hypothesis that the high temperature gradient in the LYG is likely due to fractures or faults in that area. The thermohaline simulations also suggest that the derivatives of relic seawater brines are the major source of salinity. Deep brines leaching salt diapirs cannot reach the surface. However, the presence of local shallower salt bodies below the lake can potentially contribute to the salinity of the western spring and well waters, though in very small amount. This is in agreement with geochemical data according to which the major source of the brines of the Tiberias Basin represents seawater evaporation brines. Besides being of importance for understanding the hydrogeological processes that salinize Lake Tiberias, the presented simulations provide a real-case example illustrating large-scale fluid patterns due to only one source of buoyancy (heat) and those that are additionally coupled to salinity.

  9. Transient Climate Change Simulations: Can We Reproduce The Recent Trends Found In The Instrumental Record ?

    NASA Astrophysics Data System (ADS)

    Douville, H.; Royer, J.-F.; Chauvin, F.; Salas-Y-Melia, D.; Tyteca, S.

    In order to study the climate response to increasing amounts of greenhouse gases, two climate scenarios for the period 1950-2100 have been performed with the Arpege-Climat atmospheric GCM coupled by means of the OASIS coupler (developed at CERFACS, Toulouse) to the OPA-8.0 ocean model (developed at LODYC, IPSL, Paris) and a sea-ice model (GELATO). The original features of this simulation are the rather high spatial resolution of the AGCM (T63 with linear grid), the SRES-B2 emission scenario recently released by the IPCC, and the parametrisation of Boucher and Lohman (1995) considering both direct and indirect effects of sulfate aerosols. For comparison a control simulation has been performed keeping the greenhouse gas concentrations and aerosols at their 1950 values. The control simulation shows a very small surface warming trend during the 150 years of the simulation, while the scenarios give a larger global surface warming reaching about 3 K for 2100. Whereas such climate change projections are still highly model-dependent, our scenarios suggest that the temperature and snow evolutions observed over the last three decades at the continental scale are due to the increasing greenhouse effect. Although the climate change signal is less clear for precipitation than for temperature due to the stronger interannual variability (especially in the tropics), river flow simulations derived from the daily runoffs of our scenarios also indicate some hydrological impacts. They also suggest that it is not possible to produce hydrological scenarios just by extrapolating the trends found in the available observations.

  10. REACTIVE TRANSPORT MODELING USING A PARALLEL FULLY-COUPLED SIMULATOR BASED ON PRECONDITIONED JACOBIAN-FREE NEWTON-KRYLOV

    SciTech Connect

    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.

  11. Tool for the Integrated Dynamic Numerical Propulsion System Simulation (NPSS)/Turbine Engine Closed-Loop Transient Analysis (TTECTrA) User's Guide

    NASA Technical Reports Server (NTRS)

    Chin, Jeffrey C.; Csank, Jeffrey T.

    2016-01-01

    The Tool for Turbine Engine Closed-Loop Transient Analysis (TTECTrA ver2) is a control design tool thatenables preliminary estimation of transient performance for models without requiring a full nonlinear controller to bedesigned. The program is compatible with subsonic engine models implemented in the MATLAB/Simulink (TheMathworks, Inc.) environment and Numerical Propulsion System Simulation (NPSS) framework. At a specified flightcondition, TTECTrA will design a closed-loop controller meeting user-defined requirements in a semi or fully automatedfashion. Multiple specifications may be provided, in which case TTECTrA will design one controller for each, producing acollection of controllers in a single run. Each resulting controller contains a setpoint map, a schedule of setpointcontroller gains, and limiters; all contributing to transient characteristics. The goal of the program is to providesteady-state engine designers with more immediate feedback on the transient engine performance earlier in the design cycle.

  12. Numerical simulation of coastal flooding after potential reactivation of an active normal fault in northern Taiwan

    NASA Astrophysics Data System (ADS)

    Chan, Yu-Chang; Kuo, Chih-Yu; Chang, Kuo-Jen; Chen, Rou-Fei; Hsieh, Yu-Chung

    2016-04-01

    Rapid coastal flooding from seawards may be resulted from storm surge, tsunamis, and sudden land subsidence due to fault activities. Many observations and numerical modeling of flooding have been made for cases resulted from storm surge and tsunami events; however, coastal flooding caused by a potential normal faulting event nearby coastal areas is rarely reported. In addition to the earthquake hazards from fault rupturing and ground shaking, the accompanied hazards of earthquake-induced flooding is also important to be investigated. The Jinshan area in northern Taiwan was reported to have been flooded by a tsunami event in the year of 1867 possibly resulted from the reactivation of the Shanchiao normal fault offshore. Historical records have shown that the Shanchiao Fault that extends from Shulin along the western edge of the Taipei Basin to the town of Jinshan may have also ruptured in the year of 1694. The rupturing event has created a depression on the western side of the Taipei Basin that was later filled by sea water called the Taipei Lake. The geological conditions in northern Taiwan provide an opportunity for numerically simulating the dynamic processes of sea water flooding nearby the coastal area immediately after an earthquake-induced normal faulting event. In this study, we focused on the potential active normal faulting that may occur and result in an expected catastrophic flooding in lowland area of Jinshan in northern Taiwan. We applied the continuum shallow water equation to evaluate the unknown inundation processes including location, extent, velocity and water depths after the flooding initiated and the final state of the flooding event. The modeling results were well compared with borehole observations of the extent of previous flooding events possibly due to tsunami events. In addition, the modeling results may provide a future basis for safety evaluation of the two nuclear power plants nearby the region.

  13. Pyrite-driven reactive oxygen species formation in simulated lung fluid: implications for coal workers' pneumoconiosis.

    PubMed

    Harrington, Andrea D; Hylton, Shavonne; Schoonen, Martin A A

    2012-08-01

    The origin of coal worker's pneumoconiosis (CWP) has been long debated. A recent epidemiological study shows a correlation between what is essentially the concentration of pyrite within coal and the prevalence of CWP in miners. Hydrogen peroxide and hydroxyl radical, both reactive oxygen species (ROS), form as byproducts of pyrite oxidative dissolution in air-saturated water. Motivated by the possible importance of ROS in the pathogenesis of CWP, we conducted an experimental study to evaluate if ROS form as byproducts in the oxidative dissolution of pyrite in simulated lung fluid (SLF) under biologically applicable conditions and to determine the persistence of pyrite in SLF. While the rate of pyrite oxidative dissolution in SLF is suppressed by 51% when compared to that in air-saturated water, the initial amount of hydrogen peroxide formed as a byproduct in SLF is nearly doubled. Hydroxyl radical is also formed in the experiments with SLF, but at lower concentrations than in the experiments with water. The formation of these ROS indicates that the reaction mechanism for pyrite oxidative dissolution in SLF is no different from that in water. The elevated hydrogen peroxide concentration in SLF suggests that the decomposition, via the Fenton mechanism to hydroxyl radical or with Fe(III) to form water and molecular oxygen, is initially inhibited by the presence of SLF components. On the basis of the oxidative dissolution rate of pyrite measured in this paper, it is calculated that a respirable two micron pyrite particle will take over 3 years to dissolve completely. PMID:21989857

  14. Importance of thermal reactivity for hexamethylenetetramine formation from simulated interstellar ices

    NASA Astrophysics Data System (ADS)

    Vinogradoff, V.; Fray, N.; Duvernay, F.; Briani, G.; Danger, G.; Cottin, H.; Theulé, P.; Chiavassa, T.

    2013-03-01

    Context. Complex organic molecules are observed in a broad variety of astrophysical objects, but little is known about their formation mechanism. Laboratory simulations on interstellar ice analogues are therefore crucial for understanding the origin of these complex organic molecules. In this context, we focus on the thermal reactivity for the formation of the organic residue obtained after photolysis at 25 K of the interstellar ice analogue (H2O:CH3OH:NH3) warmed to 300 K. Aims: We determine the formation mechanism of one major product detected in the organic residue: hexamethylenetetramine (HMT). We compare the warming of the photolysed interstellar ice analogue with the warming of the two non-photolysed specific ice mixtures H2CO:NH3:HCOOH and CH2NH:HCOOH, which are used as references. Using both general and specific approaches, we show the precise role of the UV photons and the thermal processing in the HMT formation. Methods: We used Fourier transform infrared spectroscopy (FTIR) to monitor the chemical changes induced by the heating of the photolysed ice analogue and characterize some important species that will subsequently evolve in the formation of HMT in the residue. Results: We show that the thermal processes play a key role in the HMT formation in photolysed ice analogues heated at 300 K. We identify the stable intermediates in the HMT formation that are formed during the warming: the aminomethanol (NH2CH2OH) and the protonated ion trimethyletriamine (TMTH+, C3H10N3+). We also identify for the first time a new product in the organic residue, the polymethylenimine PMI (-(CH2 -NH)n). Results from this study will be interesting for the analysis of the forthcoming Rosetta mission.

  15. Severe slugging in a flexible S-shaped riser system: Experimental studies and transient simulation

    NASA Astrophysics Data System (ADS)

    Li, Wensheng; Guo, Liejin; Li, Nailiang

    2013-07-01

    Severe slugging, which could induce large-amplitude pressure and flow rate fluctuations, is a major and expensive problem in multiphase transportation systems of offshore oil production system. To avoid such problem is a basic requirement for flow assurance management. This study is an experimental and numerical investigation of severe slugging in a relatively long pipeline-riser system. A series of experiments on two-phase, air-water flow in a flexible Sshaped riser were carried out. The experimental system has a 114m long horizontal pipeline connected to a 19m long pipe which is inclined to -2degree from horizontal, followed by a 15.3m high riser operating at atmospheric end pressure. Four types of flow patterns were found and characterized by the pressure fluctuations at the bottom of the riser. A flow patter map for the prediction of severe slugging was developed based on the experimental results. The detailed characteristics of severe slugging such as pressure fluctuations, liquid holdup, under different gas-liquid superficial velocities were provided. A transient model to predict the flow behavior in the pipeline-S-shaped riser system was developed based on an existing model (OLGA). The modified model, which was tested against new experimental results obtained in this study, showed that the four types of flow patterns observed in the experiment were predicted with acceptable discrepancies. The flow pattern map was obtained using present model, as well as the detailed characteristics of severe slugging. In addition, the reasons for the difference between experimental and numerical results were analysed in this article. The motive of the numerical studies was to identify the areas that could not be reproduced by the present model and to give some suggestions for future models.

  16. Simulating Water-Quality Trends in Public-Supply Wells in Transient Flow Systems

    PubMed Central

    Jeffrey Starn, J; Green, Christopher T; Hinkle, Stephen R; Bagtzoglou, Amvrossios C; Stolp, Bernard J

    2014-01-01

    Models need not be complex to be useful. An existing groundwater-flow model of Salt Lake Valley, Utah, was adapted for use with convolution-based advective particle tracking to explain broad spatial trends in dissolved solids. This model supports the hypothesis that water produced from wells is increasingly younger with higher proportions of surface sources as pumping changes in the basin over time. At individual wells, however, predicting specific water-quality changes remains challenging. The influence of pumping-induced transient groundwater flow on changes in mean age and source areas is significant. Mean age and source areas were mapped across the model domain to extend the results from observation wells to the entire aquifer to see where changes in concentrations of dissolved solids are expected to occur. The timing of these changes depends on accurate estimates of groundwater velocity. Calibration to tritium concentrations was used to estimate effective porosity and improve correlation between source area changes, age changes, and measured dissolved solids trends. Uncertainty in the model is due in part to spatial and temporal variations in tracer inputs, estimated tracer transport parameters, and in pumping stresses at sampling points. For tracers such as tritium, the presence of two-limbed input curves can be problematic because a single concentration can be associated with multiple disparate travel times. These shortcomings can be ameliorated by adding hydrologic and geologic detail to the model and by adding additional calibration data. However, the Salt Lake Valley model is useful even without such small-scale detail. PMID:25039912

  17. 3D Transient CFD Simulation of Scroll Compressors with the Tip Seal

    NASA Astrophysics Data System (ADS)

    Gao, Haiyang; Ding, Hui; Jiang, Yu

    2015-08-01

    A new template simulation tool is developed for scroll compressors/expanders capable of modelling tip seal leakages. This scroll template generates a high quality 3D multiblock structured mesh from user-input stationary and orbiting scroll surfaces. The mesh movement is then automatically calculated to account for every position of the orbiting scroll, maintaining good grid quality and smooth movement throughout the whole revolution. A state- of-the-art efficient CFD solver is used to solve Navier-Stokes equations, capable of simulation with both real gas and ideal gas. A case study is presented for a generic scroll compressor with refrigerant R410A. The case was run with and without the tip seal volumes. Comparisons are made to show the impact of tip seals on the compressor performance.

  18. Numerical simulation to study the transient self focusing of laser beam in plasma

    SciTech Connect

    Sharma, R. P.; Hussain, Saba Gaur, Nidhi

    2015-02-15

    In this paper, we present the numerical simulation for the coupled system of equations governing the dynamics of laser and Ion Acoustic Wave (IAW) in a collisionless plasma, when the coupling between the waves is through ponderomotive non-linearity. The nonlinear evolution of the laser beam is studied when the pump laser is perturbed by a periodic perturbation. By changing the perturbation wave number, we have studied its effect on the nonlinear evolution pattern of laser beam. In order to have a physical insight into the nonlinear dynamics of laser beam evolution in time and space, we have studied the laser and IAW spectra containing spatial harmonics. The magnitude of these harmonics changes with time and leads to time dependent localization of laser beam in spatial domain. The nonlinear dynamics of this localization is investigated in detail by using simulation and a semi-analytical model.

  19. An alternative to fully coupled reactive transport simulations for long-term prediction of chemical reactions in complex geological systems

    NASA Astrophysics Data System (ADS)

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

    2014-05-01

    Fully-coupled reactive transport simulations involving multiphase hydrodynamics and chemical reactions in heterogeneous settings are extremely challenging from a computational point of view. This often leads to oversimplification of the investigated system: coarse spatial discretization, to keep the number of elements in the order of few thousands; simplified chemistry, disregarding many potentially important reactions. A novel approach for coupling non-reactive hydrodynamic simulations with the outcome of single batch geochemical simulations was therefore introduced to assess the potential long-term mineral trapping at the Ketzin pilot site for underground CO2 storage in Germany [1],[2]. The advantage of the coupling is the ability to use multi-million grid non-reactive hydrodynamics simulations on one side and few batch 0D geochemical simulations on the other, so that the complexity of both systems does not need to be reduced. This contribution shows the approach which was taken to validate this simplified coupling scheme. The procedure involved batch simulations of the reference geochemical model, then performing both non-reactive and fully coupled 1D and 3D reactive transport simulations and finally applying the simplified coupling scheme based on the non-reactive and geochemical batch model. The TOUGHREACT/ECO2N [3] simulator was adopted for the validation. The degree of refinement of the spatial grid and the complexity and velocity of the mineral reactions, along with a cut-off value for the minimum concentration of dissolved CO2 allowed to originate precipitates in the simplified approach were found out to be the governing parameters for the convergence of the two schemes. Systematic discrepancies between the approaches are not reducible, simply because there is no feedback between chemistry and hydrodynamics, and can reach 20 % - 30 % in unfavourable cases. However, even such discrepancy is completely acceptable, in our opinion, given the amount of

  20. Info-gap robustness for the correlation of tests and simulations of a non-linear transient

    NASA Astrophysics Data System (ADS)

    Hemez, François M.; Ben-Haim, Yakov

    2004-11-01

    An alternative to the theory of probability is applied to the problem of assessing the robustness, to uncertainty in model parameters, of the correlation between measurements and computer simulations. The analysis is based on the theory of information-gap uncertainty, which models the clustering of uncertain events in families of nested sets instead of assuming a probability structure. The system investigated is the propagation of a transient impact through a layer of hyper-elastic material. The two sources of non-linearity are (1) the softening of the constitutive law representing the hyper-elastic material and (2) the contact dynamics at the interface between metallic and crushable materials. The robustness of the correlation between test and simulation, to sources of parameter variability, is first studied to identify the parameters of the model that significantly influence the agreement between measurements and predictions. Model updating under non-probabilistic uncertainty is then illustrated, based on two complementary immunity functions: the robustness to uncertainty and the opportunity from uncertainty. Finally an info-gap model is embedded within a probability density function to represent uncertainty in the knowledge of the model's parameters and their correlation structure. Although computationally expensive, it is demonstrated that info-gap reasoning can greatly enhance our understanding of a moderately complex system when the theory of probability cannot be applied due to insufficient information.

  1. Early and transient stages of Cu oxidation: Atomistic insights from theoretical simulations and in situ experiments

    NASA Astrophysics Data System (ADS)

    Zhu, Qing; Zou, Lianfeng; Zhou, Guangwen; Saidi, Wissam A.; Yang, Judith C.

    2016-10-01

    Understanding of metal oxidation is critical to corrosion control, catalysis synthesis, and advanced materials engineering. Although, metal oxidation process is rather complicated, different processes, many of them coupled, are involved from the onset of reaction. Since first introduced, there has been great success in applying heteroepitaxial theory to the oxide growth on a metal surface as demonstrated in the Cu oxidation experiments. In this paper, we review the recent progress in experimental findings on Cu oxidation as well as the advances in the theoretical simulations of the Cu oxidation process. We focus on the effects of defects such as step edges, present on realistic metal surfaces, on the oxide growth dynamics. We show that the surface steps can change the mass transport of both Cu and O atoms during oxide growth, and ultimately lead to the formation of different oxide morphology. We also review the oxidation of Cu alloys and explore the effect of a secondary element to the oxide growth on a Cu surface. From the review of the work on Cu oxidation, we demonstrate the correlation of theoretical simulations at multiple scales with various experimental techniques.

  2. Results of transient simulations of a digital model of the Arikaree Aquifer near Wheatland, southeastern Wyoming

    USGS Publications Warehouse

    Hoxie, Dwight T.

    1979-01-01

    Revised ground-water pumpage data have been imposed on a ground-water flow model previously developed for the Arikaree aquifer in a 400 square-mile area in central Platte County, Wyo. Maximum permitted annual ground-water withdrawals of 750 acre-feet for industrial use were combined with three irrigation-pumping scenarios to predict the long-term effects on ground-water levels and streamflows. Total annual ground-water withdrawals of 8,806 acre-feet, 8,033 acre-feet, and 5,045 acre-feet were predicted to produce average water-level declines of 5 feet or more over areas of 99, 96, and 68 square miles, respectively, at the end of a 40-year simulation period. The first two pumping scenarios were predicted to produce average drawdowns of more than 50 feet over areas of 1.5 and 0.8 square miles, respectively, while the third scenario resulted in average drawdowns of less than 50 feet throughout the study area. In addition, these three pumping scenarios were predicted to cause streamflow reductions of 2.6, 2.0, and 1.4 cubic feet per second, respectively, in the Laramie River and 4.9, 4.7, and 3.7 cubic feet per second, respectively, in the North Laramie River at the end of the 40-year simulation period. (Kosco-USGS)

  3. Interface-Tracking Simulations of Vaporization and Burning of Reactive Droplet

    NASA Astrophysics Data System (ADS)

    Tani, Hiroumi; Kanno, Nozomu; Umemura, Yutaka; Terashima, Hiroshi; Koshi, Mitsuo

    2015-11-01

    Liquid fuel and oxidizer of space propulsion often have highly reactive characteristics which mean fuel and oxidizer spontaneously auto-ignite when they come into contact with each other in combustors. To control the timing of the ignition and consumption rate of such reactive liquids, the phase change and chemical reactions near the liquid-liquid and liquid-gas interfaces should be understood. Lagrangian droplet-tracking method, which is often employed for spray combustion of industrial fuels, cannot accurately predict the vaporization and auto-ignition of reactive droplets. Thus, the present study developed a CFD method, by coupling an interface tracking method with a phase change model and chemical reaction model, to explore the reactive flows near the liquid-gas interface of reactive droplets. The auto-ignition processes and the interaction between chemical reactions and evaporation of reactive droplets will be discussed. Furthermore, the effects of the droplet size and ambient pressure upon the ignition delay time and burning rate will be presented to develop or modify the droplet evaporation models of lagrangian droplet-tracking methods.

  4. Development of EEM based silicon-water and silica-water wall potentials for non-reactive molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Kim, Junghan; Iype, Eldhose; Frijns, Arjan J. H.; Nedea, Silvia V.; van Steenhoven, Anton A.

    2014-07-01

    Molecular dynamics simulations of heat transfer in gases are computationally expensive when the wall molecules are explicitly modeled. To save computational time, an implicit boundary function is often used. Steele's potential has been used in studies of fluid-solid interface for a long time. In this work, the conceptual idea of Steele's potential was extended in order to simulate water-silicon and water-silica interfaces. A new wall potential model is developed by using the electronegativity-equalization method (EEM), a ReaxFF empirical force field and a non-reactive molecular dynamics package PumMa. Contact angle simulations were performed in order to validate the wall potential model. Contact angle simulations with the resulting tabulated wall potentials gave a silicon-water contact angle of 129°, a quartz-water contact angle of 0°, and a cristobalite-water contact angle of 40°, which are in reasonable agreement with experimental values.

  5. Development of EEM based silicon–water and silica–water wall potentials for non-reactive molecular dynamics simulations

    SciTech Connect

    Kim, Junghan; Iype, Eldhose; Frijns, Arjan J.H.; Nedea, Silvia V.; Steenhoven, Anton A. van

    2014-07-01

    Molecular dynamics simulations of heat transfer in gases are computationally expensive when the wall molecules are explicitly modeled. To save computational time, an implicit boundary function is often used. Steele's potential has been used in studies of fluid–solid interface for a long time. In this work, the conceptual idea of Steele's potential was extended in order to simulate water–silicon and water–silica interfaces. A new wall potential model is developed by using the electronegativity-equalization method (EEM), a ReaxFF empirical force field and a non-reactive molecular dynamics package PumMa. Contact angle simulations were performed in order to validate the wall potential model. Contact angle simulations with the resulting tabulated wall potentials gave a silicon–water contact angle of 129°, a quartz–water contact angle of 0°, and a cristobalite–water contact angle of 40°, which are in reasonable agreement with experimental values.

  6. Simulation procedure for modeling transient water table and artesian stress and response

    USGS Publications Warehouse

    Reed, J.E.; Bedinger, M.S.; Terry, J.E.

    1976-01-01

    The series of computer programs described in this report were designed specifically to model the ground-water regime in sufficient detail to determine the effects of the imposition of various types of stress upon the system, and to display the results in a convenient manner during calibration and when presenting projected data. SUPERMOCK simulates the ground-water system and DATE and HYDROG aid in the display of computed data. During calibration, DATE is especially useful because it has the optional feature of comparing computed data with observed data. Although the programs can be run independently, experience dictates that for best results the three should be run as steps in the same job. English units of inches, feet, and days are used in each of the programs. The units for any parameters not given in the text are clearly specified in the instructions for input to the individual programs. (Woodard-USGS)

  7. Simulation of Top7-CFr: a transient helix extension guides folding.

    PubMed

    Mohanty, Sandipan; Meinke, Jan H; Zimmermann, Olav; Hansmann, Ulrich H E

    2008-06-10

    Protein structures often feature beta-sheets in which adjacent beta-strands have large sequence separation. How the folding process orchestrates the formation and correct arrangement of these strands is not comprehensively understood. Particularly challenging are proteins in which beta-strands at the N and C termini are neighbors in a beta-sheet. The N-terminal beta-strand is synthesized early on, but it can not bind to the C terminus before the chain is fully synthesized. During this time, there is a danger that the beta-strand at the N terminus interacts with nearby molecules, leading to potentially harmful aggregates of incompletely folded proteins. Simulations of the C-terminal fragment of Top7 show that this risk of misfolding and aggregation can be avoided by a "caching" mechanism that relies on the "chameleon" behavior of certain segments. PMID:18408166

  8. Numerical simulation of the transient temperature field from an annular focused ultrasonic transducer.

    PubMed

    Zhang, Qiang; Li, Faqi; Feng, Ruo; Xu, Jianyi; Bai, Jin; Wang, Zhibiao; Wang, Yaojun

    2003-04-01

    Knowledge of the extent of the "heated necrosis element" from a single exposure in target tissue created by an ultrasonic beam is critical for the application of focal ultrasound (US) surgery (FUS). This study uses the O'Nell and Pennes formulas to simulate the heated necrosis element from an annular focused transducer and to examine its dependence on exposure dosage, as well as some design parameters of the transducer. Several conclusions may be drawn from our numerical results: 1. With increasing exposure, the heated necrosis element increases, but its contour becomes plumper and the influence of sound intensity I is found to be greater than that of the exposure time t. 2. To get a similar heated necrosis element, the exposure approximately satisfies a relation: It(0. 4 3)=constant. 3. Increasing the US frequency or the outer-radius of the annular transducer leads to a decrease in the heated necrosis volume. PMID:12749928

  9. In situ measurement and simulation of nano-magnetite mobility in porous media subject to transient salinity

    NASA Astrophysics Data System (ADS)

    Becker, Matthew D.; Wang, Yonggang; L. Paulsen, Jeffrey; Song, Yi-Qiao; Abriola, Linda M.; Pennell, Kurt D.

    2014-12-01

    Nanotechnologies have been proposed for a variety of environmental applications, including subsurface characterization, enhanced oil recovery, and in situ contaminant remediation. For such applications, quantitative predictive models will be of great utility for system design and implementation. Electrolyte chemistry, which can vary substantially within subsurface pore waters, has been shown to strongly influence nanoparticle aggregation and deposition in porous media. Thus, it is essential that mathematical models be capable of tracking changes in electrolyte chemistry and predicting its influence on nanoparticle mobility. In this work, a modified version of a multi-dimensional multispecies transport simulator (SEAWAT) was employed to model nanoparticle transport under transient electrolyte conditions. The modeling effort was supported by experimental measurements of paramagnetic magnetite (Fe3O4) nanoparticle, coated with polyacrylamide-methylpropane sulfonic acid - lauryl acrylate (nMag-PAMPS), mobility in columns packed with 40-50 mesh Ottawa sand. Column effluent analyses and magnetic resonance imaging (MRI) were used to quantify nanoparticle breakthrough and in situ aqueous phase concentrations, respectively. Experimental observations revealed that introduction of de-ionized water into the brine saturated column (80 g L-1 NaCl + 20 g L-1 CaCl2) promoted release and remobilization of deposited nanoparticles along a diagonal front, coincident with the variable density flow field. This behavior was accurately captured by the simulation results, which indicated that a two-site deposition-release model provided the best fit to experimental observations, suggesting that heterogeneous nanoparticle-surface interactions governed nanoparticle attachment. These findings illustrate the importance of accounting for both physical and chemical processes associated with changes in electrolyte chemistry when predicting nanoparticle transport behavior in subsurface formations

  10. A 3D simulation of the early winter distribution of reactive chlorine in the north polar vortex

    NASA Technical Reports Server (NTRS)

    Douglass, A.; Rood, R.; Waters, J.; Froidevaux, L.; Read, W.; Elson, L.; Geller, M.; Chi, Y.; Cerniglia, M.; Steenrod, S.

    1993-01-01

    Early in December 1991, high values of ClO are seen by the Microwave Limb Sounder (MLS) on the Upper Atmosphere Research Satellite at latitudes south of areas of temperatures cold enough to form polar stratospheric clouds (PSCs). A 3D simulation shows that the heterogeneous conversion of chlorine reservoirs to reactive chlorine on the surfaces of PSCs (processing) takes place at high latitudes. Often the processed air must be transported to lower latitudes, where the reactive chlorine is photochemically converted to ClO, to be observed by MLS. In this simulation, one incidence of cold temperatures is associated with an anticyclone, and a second with a cyclone. The transport of processed air associated with the anticyclone is marked by shearing; a decrease in the maximum of the processed air is accompanied by growth of the area influenced by the processing. In contrast, the air processed in the cyclonic event spreads more slowly. This shows that transport and shearing is a crucial element to the evolution of reactive chlorine associated with a processing event. In particular, transport and shearing, as well as photochemical processes, can cause variations in observed ClO.

  11. Shock Simulations of Single-Site Coarse-Grain RDX using the Dissipative Particle Dynamics Method with Reactivity

    NASA Astrophysics Data System (ADS)

    Sellers, Michael; Lisal, Martin; Schweigert, Igor; Larentzos, James; Brennan, John

    2015-06-01

    In discrete particle simulations, when an atomistic model is coarse-grained, a trade-off is made: a boost in computational speed for a reduction in accuracy. Dissipative Particle Dynamics (DPD) methods help to recover accuracy in viscous and thermal properties, while giving back a small amount of computational speed. One of the most notable extensions of DPD has been the introduction of chemical reactivity, called DPD-RX. Today, pairing the current evolution of DPD-RX with a coarse-grained potential and its chemical decomposition reactions allows for the simulation of the shock behavior of energetic materials at a timescale faster than an atomistic counterpart. In 2007, Maillet et al. introduced implicit chemical reactivity in DPD through the concept of particle reactors and simulated the decomposition of liquid nitromethane. We have recently extended the DPD-RX method and have applied it to solid hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) under shock conditions using a recently developed single-site coarse-grain model and a reduced RDX decomposition mechanism. A description of the methods used to simulate RDX and its tranition to hot product gases within DPD-RX will be presented. Additionally, examples of the effect of microstructure on shock behavior will be shown. Approved for public release. Distribution is unlimited.

  12. Simulation of bombe radiocarbon transient in the Mediterranean Sea using a high-resolution regional model.

    NASA Astrophysics Data System (ADS)

    Ayache, Mohamed; Dutay, Jean-claude; Mouchet, Anne; Tisnérat-Laborde, Nadine; Houma-Bachari, Fouzia; Louanchi, Ferial; jean-baptiste, Philippe

    2016-04-01

    The radiocarbon isotope of carbon "14C", which a half-life of 5730 years, is continually formed naturally in the atmosphere by the neutron bombardment of 14N atoms. However, in the 1950s and early1960s, the atmospheric testing of thermonuclear weapons added a large amount of 14C into the atmosphere. The gradual infusion and spread of this "bomb" 14C through the oceans has provided a unique opportunity to gain insight into the specific rates characterizing the carbon cycle and ocean ventilations on such timescales. This numerical study provides, for the first time in the Mediterranean Sea, a simulation of the anthropogenic 14C invasion covers a 70-years period spanning the entire 14C generated by the bomb test, by using a high resolution regional model NEMO-MED12 (1/12° of horizontal resolution). This distribution and evolution of Δ14C of model is compared with recent high resolution 14C measurements obtained from surface water corals (Tisnérat-Laborde et al, 2013). In addition to providing constraints on the air-sea transfer of 14C, our work provides information on the thermohaline circulation and the ventilation of the deep waters to constrain the degree to which the NEMO-MED12 can reproduce correctly the main hydrographic features of the Mediterranean Sea circulation and its variations estimated from corals 14C time series measurements. This study is part of the work carried out to assess the robustness of the NEMO-MED12 model, which will be used to study the evolution of the climate and its effect on the biogeochemical cycles in the Mediterranean Sea, and to improve our ability to predict the future evolution of the Mediterranean Sea under the increasing anthropogenic pressure.

  13. 3D transient electromagnetic simulation using a modified correspondence principle for wave and diffusion fields

    NASA Astrophysics Data System (ADS)

    Hu, Y.; Ji, Y.; Egbert, G. D.

    2015-12-01

    simulation problems for non-point sources.

  14. Permeability Evolution During Reactive Flow Experiments on Cores Under CO2 Sequestration Conditions and Development of Fully Coupled Reactive Flow Simulations at the Reservoir Scale

    NASA Astrophysics Data System (ADS)

    Saar, M. O.; Kong, X. Z.; Luhmann, A. J.; Tutolo, B. M.; Seyfried, W. E., Jr.

    2015-12-01

    Physical, chemical, thermal, and mechanical processes can modify permeability and affect CO2 injectivity and reactive fluid flow during geologic CO2 sequestration. Here we report permeability evolutions observed in core-flood experiments using CO2-charged fluids under various formation conditions. Temperature-series experiments on consolidated dolomite cores show a permeability increase due to dissolution, followed by a two-step permeability decrease due to CO2 exsolution and secondary dolomite precipitation, as temperature is increased from 21 to 50°C and then to 100°C, respectively. CO2 mass balance calculations suggest that, under dynamic steady-state conditions, CO2 saturation and its relative permeability can only reach up to ~0.5 and ~0.0065, respectively. Permeability reductions of ~1/3 and mass losses of ~2% are observed both in a 52-day recycling and in two 3-day single-pass experiments with K-feldspar-rich sandstone (150°C, 200 bar). Water chemistry, SEM, and XRCT data suggest feldspar dissolution and precipitation of either boehmite (recycling) or kaolinite (single-pass) during the experiments. These observations indicate that permeability can decrease with increasing porosity due to mineral precipitation in critical pore throats. Single-pass experiments on nine dolomite cores (150°C and 150 bar with NaCl) reveal permeability enhancements and dissolution patterns at different flow rates. Permeability-porosity data indicate an increase in permeability enhancement rate per increase in porosity with reaction progress as dissolution channels lengthen along the core. These experimental observations provide the requisite data for informing up-scaled, fully-coupled reactive transport simulations of CO2 sequestration in interbedded siliclastic-carbonate sedimentary reservoirs, which we present.

  15. Subsurface Transport Over Reactive Multiphases (STORM): A general, coupled, nonisothermal multiphase flow, reactive transport, and porous medium alteration simulator, Version 2 user's guide

    SciTech Connect

    DH Bacon; MD White; BP McGrail

    2000-03-07

    The Hanford Site, in southeastern Washington State, has been used extensively to produce nuclear materials for the US strategic defense arsenal by the Department of Energy (DOE) and its predecessors, the US Atomic Energy Commission and the US Energy Research and Development Administration. A large inventory of radioactive and mixed waste has accumulated in 177 buried single- and double shell tanks. Liquid waste recovered from the tanks will be pretreated to separate the low-activity fraction from the high-level and transuranic wastes. Vitrification is the leading option for immobilization of these wastes, expected to produce approximately 550,000 metric tons of Low Activity Waste (LAW) glass. This total tonnage, based on nominal Na{sub 2}O oxide loading of 20% by weight, is destined for disposal in a near-surface facility. Before disposal of the immobilized waste can proceed, the DOE must approve a performance assessment, a document that described the impacts, if any, of the disposal facility on public health and environmental resources. Studies have shown that release rates of radionuclides from the glass waste form by reaction with water determine the impacts of the disposal action more than any other independent parameter. This report describes the latest accomplishments in the development of a computational tool, Subsurface Transport Over Reactive Multiphases (STORM), Version 2, a general, coupled non-isothermal multiphase flow and reactive transport simulator. The underlying mathematics in STORM describe the rate of change of the solute concentrations of pore water in a variably saturated, non-isothermal porous medium, and the alteration of waste forms, packaging materials, backfill, and host rocks.

  16. Characterization of transport in an acidic and metal-rich mountain stream based on a lithium tracer injection and simulations of transient storage

    USGS Publications Warehouse

    Bencala, K.E.; McKnight, Diane M.; Zellweger, G.W.

    1990-01-01

    Physical parameters characterizing solute transport in the Snake River were variable along a 5.2-km study reach. Stream cross-sectional area and volumetric inflow each varied by a factor of 3. Because of transient storage, the residence time of injected tracers in the Snake River was longer than would be calculated by consideration of convective travel time alone. Distributed inflows along the stream were a significant source of in-stream chemical variations. These transport characteristics of the Snake River were established on the basis of the assumption of lithium as an ideally conservative tracer and use of simulations of advection, dispersion, and transient storage. -from Authors

  17. In situ measurement and simulation of nano-magnetite mobility in porous media subject to transient salinity

    NASA Astrophysics Data System (ADS)

    Becker, Matthew D.; Wang, Yonggang; L. Paulsen, Jeffrey; Song, Yi-Qiao; Abriola, Linda M.; Pennell, Kurt D.

    2014-12-01

    Nanotechnologies have been proposed for a variety of environmental applications, including subsurface characterization, enhanced oil recovery, and in situ contaminant remediation. For such applications, quantitative predictive models will be of great utility for system design and implementation. Electrolyte chemistry, which can vary substantially within subsurface pore waters, has been shown to strongly influence nanoparticle aggregation and deposition in porous media. Thus, it is essential that mathematical models be capable of tracking changes in electrolyte chemistry and predicting its influence on nanoparticle mobility. In this work, a modified version of a multi-dimensional multispecies transport simulator (SEAWAT) was employed to model nanoparticle transport under transient electrolyte conditions. The modeling effort was supported by experimental measurements of paramagnetic magnetite (Fe3O4) nanoparticle, coated with polyacrylamide-methylpropane sulfonic acid - lauryl acrylate (nMag-PAMPS), mobility in columns packed with 40-50 mesh Ottawa sand. Column effluent analyses and magnetic resonance imaging (MRI) were used to quantify nanoparticle breakthrough and in situ aqueous phase concentrations, respectively. Experimental observations revealed that introduction of de-ionized water into the brine saturated column (80 g L-1 NaCl + 20 g L-1 CaCl2) promoted release and remobilization of deposited nanoparticles along a diagonal front, coincident with the variable density flow field. This behavior was accurately captured by the simulation results, which indicated that a two-site deposition-release model provided the best fit to experimental observations, suggesting that heterogeneous nanoparticle-surface interactions governed nanoparticle attachment. These findings illustrate the importance of accounting for both physical and chemical processes associated with changes in electrolyte chemistry when predicting nanoparticle transport behavior in subsurface formations

  18. Parallelization of TWOPORFLOW, a Cartesian Grid based Two-phase Porous Media Code for Transient Thermo-hydraulic Simulations

    NASA Astrophysics Data System (ADS)

    Trost, Nico; Jiménez, Javier; Imke, Uwe; Sanchez, Victor

    2014-06-01

    TWOPORFLOW is a thermo-hydraulic code based on a porous media approach to simulate single- and two-phase flow including boiling. It is under development at the Institute for Neutron Physics and Reactor Technology (INR) at KIT. The code features a 3D transient solution of the mass, momentum and energy conservation equations for two inter-penetrating fluids with a semi-implicit continuous Eulerian type solver. The application domain of TWOPORFLOW includes the flow in standard porous media and in structured porous media such as micro-channels and cores of nuclear power plants. In the latter case, the fluid domain is coupled to a fuel rod model, describing the heat flow inside the solid structure. In this work, detailed profiling tools have been utilized to determine the optimization potential of TWOPORFLOW. As a result, bottle-necks were identified and reduced in the most feasible way, leading for instance to an optimization of the water-steam property computation. Furthermore, an OpenMP implementation addressing the routines in charge of inter-phase momentum-, energy- and mass-coupling delivered good performance together with a high scalability on shared memory architectures. In contrast to that, the approach for distributed memory systems was to solve sub-problems resulting by the decomposition of the initial Cartesian geometry. Thread communication for the sub-problem boundary updates was accomplished by the Message Passing Interface (MPI) standard.

  19. Regional Warming from Aerosol Removal over the United States: Results from a Transient 2010-2050 Climate Simulation

    NASA Technical Reports Server (NTRS)

    Mickley, L. J.; Leibensperger, E. M.; Jacob, D. J.; Rind, D.

    2012-01-01

    We use a general circulation model (NASA Goddard Institute for Space Studies GCM 3) to investigate the regional climate response to removal of aerosols over the United States. We perform a pair of transient 2010e2050 climate simulations following a scenario of increasing greenhouse gas concentrations, with and without aerosols over the United States and with present-day aerosols elsewhere. We find that removing U.S. aerosol significantly enhances the warming from greenhouse gases in a spatial pattern that strongly correlates with that of the aerosol. Warming is nearly negligible outside the United States, but annual mean surface temperatures increase by 0.4e0.6 K in the eastern United States. Temperatures during summer heat waves in the Northeast rise by as much as 1e2 K due to aerosol removal, driven in part by positive feedbacks involving soil moisture and low cloud cover. Reducing U.S. aerosol sources to achieve air quality objectives could thus have significant unintended regional warming consequences.

  20. Transients from initial conditions based on Lagrangian perturbation theory in N-body simulations II: the effect of the transverse mode

    SciTech Connect

    Tatekawa, Takayuki

    2014-04-01

    We study the initial conditions for cosmological N-body simulations for precision cosmology. In general, Zel'dovich approximation has been applied for the initial conditions of N-body simulations for a long time. These initial conditions provide incorrect higher-order growth. These error caused by setting up the initial conditions by perturbation theory is called transients. We investigated the impact of transient on non-Gaussianity of density field by performing cosmological N-body simulations with initial conditions based on first-, second-, and third-order Lagrangian perturbation theory in previous paper. In this paper, we evaluates the effect of the transverse mode in the third-order Lagrangian perturbation theory for several statistical quantities such as power spectrum and non-Gaussianty. Then we clarified that the effect of the transverse mode in the third-order Lagrangian perturbation theory is quite small.

  1. Transient Measurements Under Simulated Mantle Conditions - Simultaneous DTF-Ultrasonic Interferometry, X-Radiography, XRD

    NASA Astrophysics Data System (ADS)

    Mueller, H. J.; Schilling, F. R.; Lathe, C.; Wunder, B.

    2004-12-01

    The interpretation of seismic data from the Earth's deep interior requires measurements of the physical properties of Earth materials under experimental simulated mantle conditions. Elastic wave velocity measurement by ultrasonic interferometry is an important tool for the determination of the elastic properties in multi-anvil devices. Whereas the classical sweep method is very time-consuming, the ultrasonic data transfer function technique (DTF), simultaneously generating all the frequencies used in the experiment, first described by Li et al. (2002), requires just few seconds to save the response of the system. The success of the technique substantially depends on the excitation function and the resolution used for saving the DTF (Mueller et al., 2004a). Background discussion as well as high pressure AƒA_A,A¿A,A 1/2 high temperature results demonstrate how to optimize the technique. All Ultrasonic interferometry allows highly precise travel time measurement at a sample enclosed in a high-pressure multi-anvil device. But under high pressure conditions the influence of sample deformation on the frequencies for destructive and constructive interference used for the evaluation of the elastic properties might be stronger than that from the shift of the elastic moduli. Consequently ultrasonic interferometry requires the exact sample length measurement under in situ conditions. X-ray imaging using brillant synchrotron radiation, called X-radiography, produces grey-scale images of the sample under in situ conditions by converting the X-ray image to an optical one by a CE-YAG-crystal. Saving the optical image by a CCD-camera after redirection by a mirrow, also requires few seconds. To derive the sample length, the different brightness of sample, buffer rod and reflector at the electronic image is evaluated (Mueller et al., 2004b). Contrary to XRD measurements, imaging the sample by X-rays requires a beam diameter larger than the sample length. Therefore the fixed

  2. A Reactive Transport Model for the Distribution and Age of Carbon in Soils and Sediments Through Direct Simulation of the Stable and Radiogenic Isotopologues

    NASA Astrophysics Data System (ADS)

    Druhan, J. L.; Lawrence, C. R.

    2015-12-01

    We present a reactive transport (RT) approach to link hydrologic transport, geochemical transformations and microbial activity influencing the magnitude and residence time of different carbon pools under variably saturated conditions. This model explicitly simulates the simultaneous transport, transformation, fractionation and decay of the three isotopes of carbon (12C, 13C and 14C) through a mechanistic framework. This is demonstrated with a modification of the CrunchTope multi-component RT software to extend the isotope-specific versions of both microbially-mediated and transition state theory (TST) rate laws to accommodate a three-isotope system. In addition both aqueous and solid phase decay of 14C are tracked, yielding in an implicit means of accounting for the 13C/12C correction in normalized radiocarbon ages. The capacity of this approach to quantify the storage and flux of carbon through subsurface compartments is demonstrated using two examples distinguished by timescale. The first considers a simplified flow path in which an influent containing labile organic carbon is distributed by biogenic reduction and mineralization into a suite of reaction products. The residence time of these pools and their characteristic stable isotope ratios are tracked through a variety of transient processes occurring at short timescales (e.g. months). These include a change in fluid flow rate, a limitation of ammonium supporting anabolic growth and an influx of oxygenated fluid. The second example considers the distribution of carbon over the timescale of soil development (e.g., millennia), using a dataset of stable isotope ratios and radiocarbon ages of organic and inorganic carbon present in both dissolved and solid phases from a soil chronosequence near Santa Cruz, CA. The results of these model simulations suggest the promise of this tool for improving our understanding of coupling between hydrologic transport and biogeochemical reactions in soils.

  3. Assessment of groundwater chemical evolution for a spent nuclear fuel repository under prolonged temperate conditions: an application of efficient coupled groundwater flow and reactive transport simulation

    NASA Astrophysics Data System (ADS)

    Gylling, B.; Hartley, L. J.; Joyce, S. J.; Woollard, H.; Marsic, N.; Sidborn, M.; Puigdomenech, I.; Selroos, J. O.

    2014-12-01

    SKB has submitted a license application for a spent nuclear fuel repository at Forsmark sited in crystalline rocks of the Fennoscandian shield. In support of this application various quantitative assessments were made to demonstrate the long-term safety of the proposed repository. One such assessment involved simulation of groundwater chemical evolution to quantify impacts on safety functions for the disposal system related to the geochemical conditions, particularly salinity, pH and redox conditions. In the reference case the current temperate period lasts until 12,000 AD. A case of prolonged meteoric infiltration to 60,000 AD is also considered resulting from e.g. global warming. This is to fulfil a regulatory request to assess whether extended dilute water infiltration might lead to a rise in redox potential and also to an increase in erosion of the bentonite barrier due to formation of colloids. In order to perform long transient simulations of groundwater flow and solute transport with water-solute-rock interactions, new tools have been developed to closely couple geochemical, groundwater flow and transport calculations, and perform these efficiently using parallel computing techniques. In assessing this case, sensitivities are tested to the geochemical reaction schemes appropriate to the site. The results of this work predict that the chemical environment at repository depth stabilises at around 20,000 AD and shows little change beyond that. The salinity of the groundwater is governed by the low permeability (c. 10-19 m2) of the bedrock and by rock matrix diffusion, resulting in relatively shallow and slow circulation of groundwater. The chemical reactions influence concentrations of reactive species, the calculated pH and redox potential. In particular, the redox reactions thought to be relevant for the Forsmark site maintain reducing conditions at repository depth, even with infiltration at the ground surface of meteoric water with relatively high redox

  4. Basin scale reactive-transport simulations of CO2 leakage and resulting metal transport in a shallow drinking water aquifer

    NASA Astrophysics Data System (ADS)

    Navarre-Sitchler, A.; Maxwell, R. M.; Hammond, G. E.; Lichtner, P. C.

    2011-12-01

    Leakage of CO2 from underground storage formations into overlying aquifers will decrease groundwater pH resulting in a geochemical response of the aquifer. If metal containing aquifer minerals dissolve as a part of this response, there is a risk of exceeding regulatory limits set by the EPA. Risk assessment methods require a realistic prediction of the maximum metal concentration at wells or other points of exposure. Currently, these predictions are based on numerical reactive transport simulations of CO2 leaks. While previous studies have simulated galena dissolution as a source of lead to explore the potential for contamination of drinking water aquifers, it may be more realistic to simulate lead release from more common minerals that are known to contain trace amounts of metals, e.g. calcite. Model domains for these previous studies are often sub-km in scale or have very coarse grid resolution, due to computation limitations. In this study we simulate CO2 leakage into a drinking water aquifer using the massively parallel subsurface flow and reactive transport code PFLOTRAN. The regional model domain is 4km x 1km x 0.1 km. Even with fairly coarse grid spacing (~ 9 m x 9 m x 0.9 m), the simulations have > 49 million degrees of freedom, requiring the use of High-Performance Computing (HPC). Our simulations are run on Jaguar at Oak Ridge National Laboratory. Lead concentrations in extraction wells 3 km down gradient from a CO2 leak increase above background concentrations due to kinetic mineral dissolution along the flow path. Increases in aqueous concentrations are less when lead is allowed to sorb onto mineral surfaces. Surprisingly, lead concentration increases are greater in simulations where lead is present as a trace constituent in calcite (5% by volume) relative to simulations with galena (0.001% by volume) as the lead source. It appears that galena becomes oversaturated and begins to precipitate, a result observed in previous modeling studies, and its low

  5. In situ measurement and simulation of nano-magnetite mobility in porous media subject to transient salinity.

    PubMed

    Becker, Matthew D; Wang, Yonggang; L Paulsen, Jeffrey; Song, Yi-Qiao; Abriola, Linda M; Pennell, Kurt D

    2015-01-21

    Nanotechnologies have been proposed for a variety of environmental applications, including subsurface characterization, enhanced oil recovery, and in situ contaminant remediation. For such applications, quantitative predictive models will be of great utility for system design and implementation. Electrolyte chemistry, which can vary substantially within subsurface pore waters, has been shown to strongly influence nanoparticle aggregation and deposition in porous media. Thus, it is essential that mathematical models be capable of tracking changes in electrolyte chemistry and predicting its influence on nanoparticle mobility. In this work, a modified version of a multi-dimensional multispecies transport simulator (SEAWAT) was employed to model nanoparticle transport under transient electrolyte conditions. The modeling effort was supported by experimental measurements of paramagnetic magnetite (Fe3O4) nanoparticle, coated with polyacrylamide-methylpropane sulfonic acid - lauryl acrylate (nMag-PAMPS), mobility in columns packed with 40-50 mesh Ottawa sand. Column effluent analyses and magnetic resonance imaging (MRI) were used to quantify nanoparticle breakthrough and in situ aqueous phase concentrations, respectively. Experimental observations revealed that introduction of de-ionized water into the brine saturated column (80 g L(-1) NaCl + 20 g L(-1) CaCl2) promoted release and remobilization of deposited nanoparticles along a diagonal front, coincident with the variable density flow field. This behavior was accurately captured by the simulation results, which indicated that a two-site deposition-release model provided the best fit to experimental observations, suggesting that heterogeneous nanoparticle-surface interactions governed nanoparticle attachment. These findings illustrate the importance of accounting for both physical and chemical processes associated with changes in electrolyte chemistry when predicting nanoparticle transport behavior in subsurface

  6. Analysis of N Reactor anticipated transients without scram

    SciTech Connect

    Sathyanarayana, K. ); Ogden, D.M. )

    1989-07-01

    This report documents the N Reactor thermal-hydraulic system response for the anticipated transients without SCRAM (ATWS). The N Reactor is a graphite-moderated, water-cooled pressure-tube reactor. The primary coolant is pumped through 1003 horizontal pressure-tubes which contain two concentric tubular metallic fuel elements. The calculations were performed using RELAP5/MOD2 computer code. RELAP5/MOD2 is a best-estimate, two-phase, full six-equation, nonequilibrium, and nonhomogeneous thermal-hydraulic computer code designed for pressurized water reactor transients. A point-reactor kinetics model with reactivity feedback was employed to compute the power generated in the reactor core. The transients simulated were 200% double-ended guillotine break in the cold-leg manifold and the station blackout with the simultaneous failure of SCRAM and emergency core cooling system (ECCS) and the loss of ac power. In all the transients, the loss of high pressure injection system (HPI), the complete loss of graphite and shield cooling system (GSCS) and the isolation of steam generator secondary were included. Also, the ATWS transient, due to the 200% guillotine break of the cold-leg manifold assuming the availability of ECCS from three high-lift diesel pumps operating at full capacity and the loss of ac power, was analyzed. These three transients were first evaluated using the void feedback reactivity having an absolute level of {minus}167 mk corresponding to an infinite lattice MK IV fuel. Then these transients were reevaluated using a more realistic void feedback reactivity having an absolute level of {minus}70 mk. The report includes brief descriptions of the N Reactor, the computer code, the thermal-hydraulic plant model used in the simulations and the discussion of results. 12 refs., 113 figs., 13 tabs.

  7. Comparison of approaches for simulating reactive solute transport involving organic degradation reactions by multiple terminal electron acceptors

    USGS Publications Warehouse

    Curtis, G.P.

    2003-01-01

    Reactive solute transport models are useful tools for analyzing complex geochemical behavior resulting from biodegradation of organic compounds by multiple terminal electron acceptors (TEAPs). The usual approach of simulating the reactions of multiple TEAPs by an irreversible Monod rate law was compared with simulations that assumed a partial local equilibrium or kinetically controlled reactions subject to the requirement that the Gibbs free energy of reaction (?? G) was either less than zero or less than a threshold value. Simulations were performed using a single organic substrate and O2, FeOOH, SO4-2 and CO2 as the terminal electron acceptors. It was assumed that the organic substrate was slowly and completely fermented to CO2 and H2 and the H2 was oxidized by the TEAPs. Simulations using the Monod approach showed that this irreversible rate law forced the reduction of both FeOOH and CO2 to proceed even when ?? G was positive. This resulted in an over prediction in amount of FeOOH reduced to Fe(II) in parts of the domain and it resulted in large errors in pH. Simulations using mass action kinetics agreed with equilibrium simulations for the case of large rate constants. The extent of reductive dissolution of FeOOH was strongly dependent on the thermodynamic stability of the FeOOH phase. Transport simulations performed assuming that the reactions of the TEAPs stopped when ?? G exceeded a threshold value showed that only simulated H2 concentrations were affected if the threshold value was the same for each TEAP. Simulated H2 concentrations were controlled by the fastest reaction of the TEAP, but it was common for reactions to occur concomitantly rather than sequentially. ?? 2003. Published by Elsevier Science Ltd.

  8. Calcite surface structure and reactivity: molecular dynamics simulations and macroscopic surface modelling of the calcite-water interface.

    PubMed

    Wolthers, M; Di Tommaso, D; Du, Z; de Leeuw, N H

    2012-11-21

    Calcite-water interactions are important not only in carbon sequestration and the global carbon cycle, but also in contaminant behaviour in calcite-bearing host rock and in many industrial applications. Here we quantify the effect of variations in surface structure on calcite surface reactivity. Firstly, we employ classical Molecular Dynamics simulations of calcite surfaces containing an etch pit and a growth terrace, to show that the local environment in water around structurally different surface sites is distinct. In addition to observing the expected formation of more calcium-water interactions and hydrogen-bonds at lower-coordinated sites, we also observed subtle differences in hydrogen bonding around acute versus obtuse edges and corners. We subsequently used this information to refine the protonation constants for the calcite surface sites, according to the Charge Distribution MUltiSite Ion Complexation (CD-MUSIC) approach. The subtle differences in hydrogen bonding translate into markedly different charging behaviour versus pH, in particular for acute versus obtuse corner sites. The results show quantitatively that calcite surface reactivity is directly related to surface topography. The information obtained in this study is not only crucial for the improvement of existing macroscopic surface models of the reactivity of calcite towards contaminants, but also improves our atomic-level understanding of mineral-water interactions. PMID:23042085

  9. Performance Assessment of Low-Level Waste Disposal Facilities Using Coupled Unsaturated Flow and Reactive Transport Simulators

    SciTech Connect

    Bacon, Diana H.; McGrail, Pete P.; Freedman, Vicky L.; Ventura, Giancarlo; Risoluti, Piero N.; Krupka, Kenneth M.; McGrail, B. P.; Cragnolino, G. A.

    2002-01-01

    Recent advances in development of reactive chemical transport simulators have made it possible to use these tools in performance assessments (PAs) for nuclear waste disposal. Reactive transport codes were used to evaluate the impacts of design modifications on the performance of two shallow subsurface disposal systems for low-level radioactive waste. The first disposal system, located at the Hanford site in Richland, Washington, is for disposal of low-level waste glass. Glass waste blocks will be disposed in subsurface trenches, surrounded by backfill material. The effect of different waste package sizes and layering on technetium release to the vadose zone had a small impact on release rates. The second disposal system involves a hypothetical repository for low-activity waste in Italy. A model of uranium release from a grout waste form was developed using the STORM reactive transport code. Uranium is predicted to be relatively insoluble for several hundred years under the high-pH environment of the cement pore water. The effect of using different filler materials between the waste packages on uranium flux to the vadose zone proved to have a negligible impact on release rates.

  10. A quantitative method for evaluating numerical simulation accuracy of time-transient Lamb wave propagation with its applications to selecting appropriate element size and time step.

    PubMed

    Wan, Xiang; Xu, Guanghua; Zhang, Qing; Tse, Peter W; Tan, Haihui

    2016-01-01

    Lamb wave technique has been widely used in non-destructive evaluation (NDE) and structural health monitoring (SHM). However, due to the multi-mode characteristics and dispersive nature, Lamb wave propagation behavior is much more complex than that of bulk waves. Numerous numerical simulations on Lamb wave propagation have been conducted to study its physical principles. However, few quantitative studies on evaluating the accuracy of these numerical simulations were reported. In this paper, a method based on cross correlation analysis for quantitatively evaluating the simulation accuracy of time-transient Lamb waves propagation is proposed. Two kinds of error, affecting the position and shape accuracies are firstly identified. Consequently, two quantitative indices, i.e., the GVE (group velocity error) and MACCC (maximum absolute value of cross correlation coefficient) derived from cross correlation analysis between a simulated signal and a reference waveform, are proposed to assess the position and shape errors of the simulated signal. In this way, the simulation accuracy on the position and shape is quantitatively evaluated. In order to apply this proposed method to select appropriate element size and time step, a specialized 2D-FEM program combined with the proposed method is developed. Then, the proper element size considering different element types and time step considering different time integration schemes are selected. These results proved that the proposed method is feasible and effective, and can be used as an efficient tool for quantitatively evaluating and verifying the simulation accuracy of time-transient Lamb wave propagation. PMID:26315506

  11. Simulating adsorption of U(VI) under transient groundwater flow and hydrochemistry: Physical versus chemical nonequilibrium model

    USGS Publications Warehouse

    Greskowiak, J.; Hay, M.B.; Prommer, H.; Liu, C.; Post, V.E.A.; Ma, R.; Davis, J.A.; Zheng, C.; Zachara, J.M.

    2011-01-01

    Coupled intragrain diffusional mass transfer and nonlinear surface complexation processes play an important role in the transport behavior of U(VI) in contaminated aquifers. Two alternative model approaches for simulating these coupled processes were analyzed and compared: (1) the physical nonequilibrium approach that explicitly accounts for aqueous speciation and instantaneous surface complexation reactions in the intragrain regions and approximates the diffusive mass exchange between the immobile intragrain pore water and the advective pore water as multirate first-order mass transfer and (2) the chemical nonequilibrium approach that approximates the diffusion-limited intragrain surface complexation reactions by a set of multiple first-order surface complexation reaction kinetics, thereby eliminating the explicit treatment of aqueous speciation in the intragrain pore water. A model comparison has been carried out for column and field scale scenarios, representing the highly transient hydrological and geochemical conditions in the U(VI)-contaminated aquifer at the Hanford 300A site, Washington, USA. It was found that the response of U(VI) mass transfer behavior to hydrogeochemically induced changes in U(VI) adsorption strength was more pronounced in the physical than in the chemical nonequilibrium model. The magnitude of the differences in model behavior depended particularly on the degree of disequilibrium between the advective and immobile phase U(VI) concentrations. While a clear difference in U(VI) transport behavior between the two models was noticeable for the column-scale scenarios, only minor differences were found for the Hanford 300A field scale scenarios, where the model-generated disequilibrium conditions were less pronounced as a result of frequent groundwater flow reversals. Copyright 2011 by the American Geophysical Union.

  12. Simulating adsorption of U(VI) under transient groundwater flow and hydrochemistry – Physical versus non-equilibrium model

    SciTech Connect

    Greskowiak, Janek; Hay, Michael B.; Prommer, Henning; Liu, Chongxuan; Post, Vincent; Ma, Rui; Davis, James A.; Zheng, Chunmiao; Zachara, John M.

    2011-08-03

    Coupled intra-grain diffusional mass-transfer and non-linear surface complexation processes play an important role for the transport behaviour of U(VI) in contaminated aquifers. Two alternative model approaches for simulating these coupled processes have been analysed and compared: (i) the physical non-equilibrium approach that explicitly accounts for aqueous speciation and instantaneous surface complexation reactions in the intra-grain regions and approximates the diffusive mass exchange between the immobile intra-grain pore water and the advective pore water as multi-rate 1st-order mass transfer and (ii) the chemical non-equilibrium approach that approximates the diffusion-limited intra-grain surface complexation reactions by a set of multiple 1st-order surface complexation reaction kinetics, thereby eliminating the explicit treatment of aqueous speciation in the intra grain pore water. Model comparison has been carried out for column and field scale scenarios, representing the highly transient hydrological and geochemical conditions in the U(VI)-contaminated aquifer at the Hanford 300A site, Washington, USA. It was found that the response of apparent U(VI) adsorption/desorption kinetic behaviour to hydrogeochemically induced changes in U(VI) sorption strength is more pronounced in the physical than in the chemical non-equilibrium model. The magnitude of the differences in model behaviour depends particularly on the degree of disequilibrium between the advective and immobile phase U(VI) concentrations. While a clear difference in U(VI) transport behaviour between the two models was noticeable for the column-scale scenarios, only minor differences were found for the Hanford 300A field scale scenarios, where the model-generated disequilibrium conditions were less pronounced as a result of high frequent groundwater flow reversals.

  13. The freshwater balance of polar regions in transient simulations from 1500 to 2100 AD using a comprehensive coupled climate model

    NASA Astrophysics Data System (ADS)

    Lehner, Flavio; Raible, Christoph C.; Hofer, Dominik; Stocker, Thomas F.

    2012-07-01

    The ocean and sea ice in both polar regions are important reservoirs of freshwater within the climate system. While the response of these reservoirs to future climate change has been studied intensively, the sensitivity of the polar freshwater balance to natural forcing variations during preindustrial times has received less attention. Using an ensemble of transient simulations from 1500 to 2100 AD we put present-day and future states of the polar freshwater balance in the context of low frequency variability of the past five centuries. This is done by focusing on different multi-decadal periods of characteristic external forcing. In the Arctic, freshwater is shifted from the ocean to sea ice during the Maunder Minimum while the total amount of freshwater within the Arctic domain remains unchanged. In contrast, the subsequent Dalton Minimum does not leave an imprint on the slow-reacting reservoirs of the ocean and sea ice, but triggers a drop in the import of freshwater through the atmosphere. During the twentieth and twenty-first century the build-up of freshwater in the Arctic Ocean leads to a strengthening of the liquid export. The Arctic freshwater balance is shifted towards being a large source of freshwater to the North Atlantic ocean. The Antarctic freshwater cycle, on the other hand, appears to be insensitive to preindustrial variations in external forcing. In line with the rising temperature during the industrial era the freshwater budget becomes increasingly unbalanced and strengthens the high latitude's Southern Ocean as a source of liquid freshwater to lower latitude oceans.

  14. Reactivity of aldehydes at the air-water interface. Insights from molecular dynamics simulations and ab initio calculations.

    PubMed

    Martins-Costa, Marilia T C; García-Prieto, Francisco F; Ruiz-López, Manuel F

    2015-02-14

    Understanding the influence of solute-solvent interactions on chemical reactivity has been a subject of intense research in the last few decades. Theoretical studies have focused on bulk solvation phenomena and a variety of models and methods have been developed that are now widely used by both theoreticians and experimentalists. Much less attention has been paid, however, to processes that occur at liquid interfaces despite the important role such interfaces play in chemistry and biology. In this study, we have carried out sequential molecular dynamics simulations and quantum mechanical calculations to analyse the influence of the air-water interface on the reactivity of formaldehyde, acetaldehyde and benzaldehyde, three simple aldehydes of atmospheric interest. The calculated free-energy profiles exhibit a minimum at the interface, where the average reactivity indices may display large solvation effects. The study emphasizes the role of solvation dynamics, which are responsible for large fluctuations of some molecular properties. We also show that the photolysis rate constant of benzaldehyde in the range 290-308 nm increases by one order of magnitude at the surface of a water droplet, from 2.7 × 10(-5) s(-1) in the gas phase to 2.8 × 10(-4) s(-1) at the air-water interface, and we discuss the potential impact of this result on the chemistry of the troposphere. Experimental data in this domain are still scarce and computer simulations like those presented in this work may provide some insights that can be useful to design new experiments. PMID:25451554

  15. A comparison of results obtained with two subsurface non-isothermal multiphase reactive transport simulators, FADES-CORE and TOUGHREACT

    SciTech Connect

    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.

  16. TOUGHREACT Version 2.0: A simulator for subsurface reactive transport under non-isothermal multiphase flow conditions

    SciTech Connect

    Xu, T.; Spycher, N.; Sonnenthal, E.; Zhang, G.; Zheng, L.; Pruess, K.

    2010-08-01

    TOUGHREACT is a numerical simulation program for chemically reactive non-isothermal flows of multiphase fluids in porous and fractured media, and was developed by introducing reactive chemistry into the multiphase fluid and heat flow simulator TOUGH2 V2. The first version of TOUGHREACT was released to the public through the U.S. Department of Energy's Energy Science and Technology Software Center (ESTSC) in August 2004. It is among the most frequently requested of ESTSC's codes. The code has been widely used for studies in CO{sub 2} geological sequestration, nuclear waste isolation, geothermal energy development, environmental remediation, and increasingly for petroleum applications. Over the past several years, many new capabilities have been developed, which were incorporated into Version 2 of TOUGHREACT. Major additions and improvements in Version 2 are discussed here, and two application examples are presented: (1) long-term fate of injected CO{sub 2} in a storage reservoir and (2) biogeochemical cycling of metals in mining-impacted lake sediments.

  17. Atomistic Origin of Brittle Failure of Boron Carbide from Large-Scale Reactive Dynamics Simulations: Suggestions toward Improved Ductility

    NASA Astrophysics Data System (ADS)

    An, Qi; Goddard, William A.

    2015-09-01

    Ceramics are strong, but their low fracture toughness prevents extended engineering applications. In particular, boron carbide (B4C ), the third hardest material in nature, has not been incorporated into many commercial applications because it exhibits anomalous failure when subjected to hypervelocity impact. To determine the atomistic origin of this brittle failure, we performed large-scale (˜200 000 atoms /cell ) reactive-molecular-dynamics simulations of shear deformations of B4C , using the quantum-mechanics-derived reactive force field simulation. We examined the (0001 )/⟨10 1 ¯ 0 ⟩ slip system related to deformation twinning and the (01 1 ¯ 1 ¯ )/⟨1 ¯ 101 ⟩ slip system related to amorphous band formation. We find that brittle failure in B4C arises from formation of higher density amorphous bands due to fracture of the icosahedra, a unique feature of these boron based materials. This leads to negative pressure and cavitation resulting in crack opening. Thus, to design ductile materials based on B4C we propose alloying aimed at promoting shear relaxation through intericosahedral slip that avoids icosahedral fracture.

  18. TOURGHREACT: A Simulation Program for Non-isothermal MultiphaseReactive Geochemical Transport in Variably Saturated GeologicMedia

    SciTech Connect

    Xu, Tianfu; Sonnenthal, Eric; Spycher, Nicolas; Pruess, Karsten

    2004-12-07

    TOUGHREACT is a numerical simulation program for chemically reactive non-isothermal flows of multiphase fluids in porous and fractured media. The program was written in Fortran 77 and developed by introducing reactive geochemistry into the multiphase fluid and heat flow simulator TOUGH2. A variety of subsurface thermo-physical-chemical processes are considered under a wide range of conditions of pressure, temperature, water saturation, ionic strength, and pH and Eh. Interactions between mineral assemblages and fluids can occur under local equilibrium or kinetic rates. The gas phase can be chemically active. Precipitation and dissolution reactions can change formation porosity and permeability. The program can be applied to many geologic systems and environmental problems, including geothermal systems, diagenetic and weathering processes, subsurface waste disposal, acid mine drainage remediation, contaminant transport, and groundwater quality. Here we present two examples to illustrate applicability of the program: (1) injectivity effects of mineral scaling in a fractured geothermal reservoir and (2) CO2 disposal in a deep saline aquifer.

  19. TOUGHREACT Version 2.0: A simulator for subsurface reactive transport under non-isothermal multiphase flow conditions

    NASA Astrophysics Data System (ADS)

    Xu, Tianfu; Spycher, Nicolas; Sonnenthal, Eric; Zhang, Guoxiang; Zheng, Liange; Pruess, Karsten

    2011-06-01

    TOUGHREACT is a numerical simulation program for chemically reactive non-isothermal flows of multiphase fluids in porous and fractured media, and was developed by introducing reactive chemistry into the multiphase fluid and heat flow simulator TOUGH2 V2. The first version of TOUGHREACT was released to the public through the U.S. Department of Energy's Energy Science and Technology Software Center (ESTSC) in August 2004. It is among the most frequently requested of ESTSC's codes. The code has been widely used for studies in CO 2 geological sequestration, nuclear waste isolation, geothermal energy development, environmental remediation, and increasingly for petroleum applications. Over the past several years, many new capabilities have been developed, which were incorporated into Version 2 of TOUGHREACT. Major additions and improvements in Version 2 are discussed here, and two application examples are presented: (1) long-term fate of injected CO 2 in a storage reservoir and (2) biogeochemical cycling of metals in mining-impacted lake sediments.

  20. Security assessment of power systems including energy storage and with the integration of wind energy. Volume I. Digital transient simulation effort consulting Agreement No. 1. Final report

    SciTech Connect

    Anderson, P. M.

    1982-06-30

    The purpose of the effort reported has been to adapt the MOD-2 simulation models for implementation on a digital transient stability program. This has involved: selection of an appropriate host program, examination of the host program interface, analysis of the analog models for digital implementation, FORTRAN coding of the model equations, installation and debugging on the host program, and final model verification. Synchronous machine equations are analyzed, with particular emphasis on numerical solution. (LEW)

  1. Results of the ETV-1 breadboard tests under steady-state and transient conditions. [conducted in the NASA-LeRC Road Load Simulator

    NASA Technical Reports Server (NTRS)

    Sargent, N. B.; Dustin, M. O.

    1981-01-01

    Steady state tests were run to characterize the system and component efficiencies over the complete speed-torque capabilities of the propulsion system in both motoring and regenerative modes of operation. The steady state data were obtained using a battery simulator to separate the effects on efficiency caused by changing battery state-of-charge and component temperature. Transient tests were performed to determine the energy profiles of the propulsion system operating over the SAE J227a driving schedules.

  2. A simulation study of jammer nulling trade-offs in a reactively steered adaptive array

    NASA Astrophysics Data System (ADS)

    Dinger, R. J.

    1985-02-01

    Antenna arrays that operate at frequencies up to 6 GHz or so on air-launched guided missiles are necessarily compact because of limited space. Research has been in progress since FY82 on a compact adaptive array that uses reactively loaded parasitic elements for pattern control. This report describes a study of this class of array whose purpose is to examine the trade-offs available among number of elements, element spacing, and number of nullable jammers. The research is part of a continuing effort to explore novel radio frequency radiating and receiving structures for application to airborne communications and radar system.

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

    NASA Astrophysics Data System (ADS)

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

    2014-03-01

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

  4. Monte Carlo simulation of a film growth with reactive hydrophobic, polar, and aqueous components by a covalent bond fluctuating model

    NASA Astrophysics Data System (ADS)

    Yang, Shihai; Pandey, Ras B.

    2007-04-01

    Using a bond fluctuating model (BFM), Monte Carlo simulations are performed to study the film growth in a mixture of reactive hydrophobic (H) and hydrophilic (P) groups in a simultaneous reactive and evaporating aqueous (A) solution on a simple three dimensional lattice. In addition to the excluded volume, short range phenomenological interactions among each constituents and kinetic functionalities are used to capture their major characteristics. The simulation involves thermodynamic equilibration via stochastic movement of each constituent by Metropolis algorithm as well as cross-linking reaction among constituents with evaporating aqueous component. The film thickness (h) and its interface width (W) are examined with a reactive aqueous solvent for a range of temperatures (T). Results are compared with a previous study [Yang et al. Macromol. Theory Simul. 15, 263 (2006)] with an effective bond fluctuation model (EBFM). Simulation data show a much slower power-law growth for h and W with BFM than that with EBFM. With BFM, growth of the film thickness can be described by h ∝tγ, with a typical value γ1≈0.97 in initial time regime followed by γ2≈0.77 at T =5, for example. Growth of the interface width can also be described by a power law, W ∝tβ, with β1≈0.40 initially and β2≈0.25 in later stage. Corresponding values of the exponents with EBFM are much higher, i.e., γ1≈1.84, γ2≈1.34 and β1≈1.05, β2≈0.60 at T =5. Correct restrictions on the bond length with the excluded volume used with BFM are found to have a greater effect on steady-state film thickness (hs) and the interface width (Ws) at low temperatures than that at high temperatures. The relaxation patterns of the interface width with BFM seem to change noticeably from those with EBFM. A better relaxed film with a smoother surface is thus achieved by the improved cross-linking covalent bond fluctuation model which is more realistic in capturing appropriate details of systems such as

  5. Direct numerical simulation of fluid-particle mass, momentum, and heat tranfers in reactive systems.

    NASA Astrophysics Data System (ADS)

    Hammouti, Abdelkader; Wachs, Anthony

    2015-11-01

    Many industrial processes like coal combustion, catalytic cracking, gas phase polymerization reactors and more recently biomass gasification and chemical looping involve two-phase reactive flows in which the continuous phase is a fluid and the dispersed phase consists of rigid particles. Improving both the design and the operating conditions of these processes represents a major scientific and industrial challenge in a context of markedly rising energy cost and sustainable development. Thus, it is above all important to better understand the coupling of hydrodynamic, chemical and thermal phenomena in those flows in order to be able to predict them reliably. The aim of our work is to build up a multi-scale modelling approach of reactive particulate flows and at first to focus on the development of a microscopic-scale including heat and mass transfers and chemical reactions for the prediction of particle-laden flows in dense and dilute regimes. A first step is the upgrading and the validation of our numerical tools via analytical solutions or empirical correlations when it is feasible. These couplings are implemented in a massively parallel numerical code that already enable to take a step towards the enhanced design of semi-industrial processes.

  6. Reactive-transport simulation of phosphorus in the sewage plume at the Massachusetts Military Reservation, Cape Cod, Massachusetts

    USGS Publications Warehouse

    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

  7. Intra-/inter-laboratory validation study on reactive oxygen species assay for chemical photosafety evaluation using two different solar simulators.

    PubMed

    Onoue, Satomi; Hosoi, Kazuhiro; Toda, Tsuguto; Takagi, Hironori; Osaki, Naoto; Matsumoto, Yasuhiro; Kawakami, Satoru; Wakuri, Shinobu; Iwase, Yumiko; Yamamoto, Toshinobu; Nakamura, Kazuichi; Ohno, Yasuo; Kojima, Hajime

    2014-06-01

    A previous multi-center validation study demonstrated high transferability and reliability of reactive oxygen species (ROS) assay for photosafety evaluation. The present validation study was undertaken to verify further the applicability of different solar simulators and assay performance. In 7 participating laboratories, 2 standards and 42 coded chemicals, including 23 phototoxins and 19 non-phototoxic drugs/chemicals, were assessed by the ROS assay using two different solar simulators (Atlas Suntest CPS series, 3 labs; and Seric SXL-2500V2, 4 labs). Irradiation conditions could be optimized using quinine and sulisobenzone as positive and negative standards to offer consistent assay outcomes. In both solar simulators, the intra- and inter-day precisions (coefficient of variation; CV) for quinine were found to be below 10%. The inter-laboratory CV for quinine averaged 15.4% (Atlas Suntest CPS) and 13.2% (Seric SXL-2500V2) for singlet oxygen and 17.0% (Atlas Suntest CPS) and 7.1% (Seric SXL-2500V2) for superoxide, suggesting high inter-laboratory reproducibility even though different solar simulators were employed for the ROS assay. In the ROS assay on 42 coded chemicals, some chemicals (ca. 19-29%) were unevaluable because of limited solubility and spectral interference. Although several false positives appeared with positive predictivity of ca. 76-92% (Atlas Suntest CPS) and ca. 75-84% (Seric SXL-2500V2), there were no false negative predictions in both solar simulators. A multi-center validation study on the ROS assay demonstrated satisfactory transferability, accuracy, precision, and predictivity, as well as the availability of other solar simulators. PMID:24384453

  8. Decay of Reactivity Induced by Simulated Solar Wind Implantation of a Forsteritic Olivine

    NASA Technical Reports Server (NTRS)

    Kuhlman, K.R.; Sridharan, K.; Garrison, D.H.; McKay, D.S.; Taylor, L.A.

    2009-01-01

    In returning humans to the Moon, the Lunar Airborne Dust Toxicity Advisory Group (LADTAG) must address many problems faced by the original Apollo astronauts. Major among these is control of the fine dust (<20 microns) that makes up approx.20 wt% portion of the lunar surface. This ubiquitous, clinging, sharp, abrasive, glassy dust caused a plethora of problems with seals, abrasion, and coatings, in addition to possible health problems, including lunar dust hayfever. The lifetime of reactive sites on the surfaces of irradiated lunar dust grains is of interest to those studying human health because of the free radicals and toxic compounds that may be formed and may not passivate quickly when exposed to habitat/spacecraft air.

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

    NASA Astrophysics Data System (ADS)

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

    2014-12-01

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

  10. Simulation of the infrared signature of transient luminous events in the middle atmosphere for a limb line of sight

    NASA Astrophysics Data System (ADS)

    Romand, Frédéric; Croizé, Laurence; Payan, Sébastien; Huret, Nathalie

    2016-04-01

    Transient Luminous Events (TLE) are electrical and optical events which occurs above thunderstorms. Visual signatures are reported since the beginning of the 20th century but the first picture is accidentally recorded from a television camera in 1989. Their occurrence is closely linked with the lightning activity below thunderstorms. TLEs are observed from the base of the stratosphere to the thermosphere (15 - 110 km). They are a very brief phenomenon which lasts from 1 to 300 milliseconds. At a worldwide scale, four TLEs occur each minute. The energy deposition, about some tenth of megajoules, is able to ionize, dissociate and excite the molecules of the atmosphere. Atmospheric discharges in the troposphere are important sources of NO and NO2. TLEs might have the same effects at higher altitudes, in the stratosphere. NOx then can affect the concentration of O3 and OH. Consequently, TLEs could be locally important contributors to the chemical budget of the middle atmosphere. The perturbation of the atmospheric chemistry induced by TLEs has the consequence to locally modify the radiations in the infrared during the minutes following the event. The interest of studying the infrared signature of a TLE is twofold. For the atmospheric sciences it allows to link the perturbed composition to the resulting infrared spectrum. Then, some Defense systems like detection and guiding devices are equipped with airborne infrared sensors so that the TLE infrared signature might disturb them. We want to obtain a quantitative and kinetic evaluation of the infrared signature of the atmosphere locally perturbed by a TLE. In order to do so we must model three phenomena. 1) The plasma/chemistry coupling, which describes how the different energetic levels of atmospheric molecules are populated by the energetic deposition of the TLE. This step lasts the time of the lightning itself. 2) The chemical kinetics which describes how these populations will evolve in the following minutes. 3) The

  11. Caffeine Ingestion Increases Estimated Glycolytic Metabolism during Taekwondo Combat Simulation but Does Not Improve Performance or Parasympathetic Reactivation

    PubMed Central

    2015-01-01

    Objectives The aim of this study was to evaluate the effect of caffeine ingestion on performance and estimated energy system contribution during simulated taekwondo combat and on post-exercise parasympathetic reactivation. Methods Ten taekwondo athletes completed two experimental sessions separated by at least 48 hours. Athletes consumed a capsule containing either caffeine (5 mg∙kg-1) or placebo (cellulose) one hour before the combat simulation (3 rounds of 2 min separated by 1 min passive recovery), in a double-blind, randomized, repeated-measures crossover design. All simulated combat was filmed to quantify the time spent fighting in each round. Lactate concentration and rating of perceived exertion were measured before and after each round, while heart rate (HR) and the estimated contribution of the oxidative (WAER), ATP-PCr (WPCR), and glycolytic (W[La-]) systems were calculated during the combat simulation. Furthermore, parasympathetic reactivation after the combat simulation was evaluated through 1) taking absolute difference between the final HR observed at the end of third round and the HR recorded 60-s after (HRR60s), 2) taking the time constant of HR decay obtained by fitting the 6-min post-exercise HRR into a first-order exponential decay curve (HRRτ), or by 3) analyzing the first 30-s via logarithmic regression analysis (T30). Results Caffeine ingestion increased estimated glycolytic energy contribution in relation to placebo (12.5 ± 1.7 kJ and 8.9 ± 1.2 kJ, P = 0.04). However, caffeine did not improve performance as measured by attack number (CAF: 26. 7 ± 1.9; PLA: 27.3 ± 2.1, P = 0.48) or attack time (CAF: 33.8 ± 1.9 s; PLA: 36.6 ± 4.5 s, P = 0.58). Similarly, RPE (CAF: 11.7 ± 0.4 a.u.; PLA: 11.5 ± 0.3 a.u., P = 0.62), HR (CAF: 170 ± 3.5 bpm; PLA: 174.2 bpm, P = 0.12), oxidative (CAF: 109.3 ± 4.5 kJ; PLA: 107.9 kJ, P = 0.61) and ATP-PCr energy contributions (CAF: 45.3 ± 3.4 kJ; PLA: 46.8 ± 3.6 kJ, P = 0.72) during the combat simulation

  12. Preliminary reactive geochemical transport simulation study on CO2 geological sequestration at the Changhua Coastal Industrial Park Site, Taiwan

    NASA Astrophysics Data System (ADS)

    Sung, R.; Li, M.

    2013-12-01

    assumed throughout the simulation domain. Comparisons among simulated results with different mesh systems of nested meshes and non-nested meshes and considerations of multiphase reactive transport and physical transport were demonstrated in this study. Preliminary results of injection CO2 for 50 years are: (1) about 7 wt.% of injected CO2 was trapped as carbonate minerals mainly as ankerite; (2) porosities were decreased by 0.014 % and increased by 0.102 % at the injection point and beneath the cap rock, respectively, and were subsequently decreased with time due to minerals precipitation mostly as illite and ankerite; (3) differences of simulated aquifer responses between reactive transport and physical transport were insignificant; and (4) projected CO2 plumes with the nested meshes was smaller than those by the non-nested meshes after cease of CO2 injection. Keywords: CO2-Saline-Mineral Interaction, Reactive Geochemical Transport, TOUGHREACT, Mineral Trapping Assessment, Changhua Costal Industrial Park Site, Taiwan Reference: Marini, L., 2006, Geological Sequestration of Carbon Dioxide, Volume 11: Thermodynamics, Kinetics, and Reaction Path Modeling, Elsevier Science, pp.470. Xu, T., J. A. Apps and K. Pruess, 2004, Numerical simulation of CO2 disposal by mineral trapping in deep aquifers, Applied Geochemistry, Vol. 19:917-936.

  13. Data and results of a laboratory investigation of microprocessor upset caused by simulated lightning-induced analog transients

    NASA Technical Reports Server (NTRS)

    Belcastro, C. M.

    1984-01-01

    A methodology was developed a assess the upset susceptibility/reliability of a computer system onboard an aircraft flying through a lightning environment. Upset error modes in a general purpose microprocessor were studied. The upset tests involved the random input of analog transients which model lightning induced signals onto interface lines of an 8080 based microcomputer from which upset error data was recorded. The program code on the microprocessor during tests is designed to exercise all of the machine cycles and memory addressing techniques implemented in the 8080 central processing unit. A statistical analysis is presented in which possible correlations are established between the probability of upset occurrence and transient signal inputs during specific processing states and operations. A stochastic upset susceptibility model for the 8080 microprocessor is presented. The susceptibility of this microprocessor to upset, once analog transients have entered the system, is determined analytically by calculating the state probabilities of the stochastic model.

  14. Transient simulation of a miniature Joule-Thomson (J-T) cryocooler with and without the distributed J-T effect

    NASA Astrophysics Data System (ADS)

    Damle, R. M.; Atrey, M. D.

    2015-01-01

    The aim of this work is to develop a transient program for the simulation of a miniature Joule-Thomson (J-T) cryocooler to predict its cool-down characteristics. A one dimensional transient model is formulated for the fluid streams and the solid elements of the recuperative heat exchanger. Variation of physical properties due to pressure and temperature is considered. In addition to the J-T expansion at the end of the finned tube, the distributed J-T effect along its length is also considered. It is observed that the distributed J-T effect leads to additional cooling of the gas in the finned tube and that it cannot be neglected when the pressure drop along the length of the finned tube is large. The mathematical model, method of resolution and the global transient algorithm, within a modular object-oriented framework, are detailed in this paper. As a part of verification and validation of the developed model, cases available in the literature are simulated and the results are compared with the corresponding numerical and experimental data.

  15. Simulating reactive nitrogen, carbon monoxide, and ozone in California during ARCTAS-CARB 2008 with high wildfire activity

    NASA Astrophysics Data System (ADS)

    Cai, Chenxia; Kulkarni, Sarika; Zhao, Zhan; Kaduwela, Ajith P.; Avise, Jeremy C.; DaMassa, John A.; Singh, Hanwant B.; Weinheimer, Andrew J.; Cohen, Ronald C.; Diskin, Glenn S.; Wennberg, Paul; Dibb, Jack E.; Huey, Greg; Wisthaler, Armin; Jimenez, Jose L.; Cubison, Michael J.

    2016-03-01

    Predictions of O3, CO, total NOy and individual NOy species (NO, NO2, HNO3, PAN, alkyl nitrates and aerosol nitrate) from a fine resolution regional air quality modeling system for the South Coast Air Basin (SoCAB) and San Joaquin Valley Air Basin (SJVAB) of California are presented and evaluated for the 2008 ARCTAS-CARB campaign. The measurements of the chemical compounds from the fire plumes during the field campaign allow for the evaluation of the model's ability to simulate fire-influenced air masses as well. In general, the model successfully simulated the broad spatial distribution of chemical compounds in both air basins as well as the variation within the basins. Using inventories that reflect 2008 emissions levels, the model performed well in simulating NOx (NO + NO2) in SoCAB. Therefore, the under prediction of O3 over these areas is more likely caused by uncertainties with the VOC emissions, chemistry, or discrepancies in the meteorology. The model did not capture the relatively high levels of O3, and some reactive nitrogen species that were measured off shore of the SoCAB, indicating potential missing sources or the transport from on shore to off shore was not successfully captured. In SJVAB, the model had good performance in simulating different chemical compounds in the Fresno and Arvin areas. However, enhanced concentrations of O3, NOx, HNO3 and PAN near dairy farms were significantly underestimated in the model. Negative biases also exist for O3 and HNO3 near oil fields, suggesting larger uncertainties associated with these emission sources. While the model simulated the total NOy mixing ratios reasonably well, the prediction for partitioning between individual compounds showed larger uncertainties in the model simulation. Although the fire emissions inventory was updated to include the latest emissions estimates and speciation profiles, our model shows limited improvement in simulating the enhancement of O3, CO, and PAN under fire impact as

  16. Slip reactivation during the 2011 Tohoku earthquake: Dynamic rupture and ground motion simulations

    NASA Astrophysics Data System (ADS)

    Galvez, P.; Dalguer, L. A.

    2013-12-01

    The 2011 Mw9 Tohoku earthquake generated such as vast geophysical data that allows studying with an unprecedented resolution the spatial-temporal evolution of the rupture process of a mega thrust event. Joint source inversion of teleseismic, near-source strong motion and coseismic geodetic data , e.g [Lee et. al, 2011], reveal an evidence of slip reactivation process at areas of very large slip. The slip of snapshots of this source model shows that after about 40 seconds the big patch above to the hypocenter experienced an additional push of the slip (reactivation) towards the trench. These two possible repeating slip exhibited by source inversions can create two waveform envelops well distinguished in the ground motion pattern. In fact seismograms of the KiK-Net Japanese network contained this pattern. For instance a seismic station around Miyagi (MYGH10) has two main wavefronts separated between them by 40 seconds. A possible physical mechanism to explain the slip reactivation could be a thermal pressurization process occurring in the fault zone. In fact, Kanamori & Heaton, (2000) proposed that for large earthquakes frictional melting and fluid pressurization can play a key role of the rupture dynamics of giant earthquakes. If fluid exists in a fault zone, an increase of temperature can rise up the pore pressure enough to significantly reduce the frictional strength. Therefore, during a large earthquake the areas of big slip persuading strong thermal pressurization may result in a second drop of the frictional strength after reaching a certain value of slip. Following this principle, we adopt for slip weakening friction law and prescribe a certain maximum slip after which the friction coefficient linearly drops down again. The implementation of this friction law has been done in the latest unstructured spectral element code SPECFEM3D, Peter et. al. (2012). The non-planar subduction interface has been taken into account and place on it a big asperity patch inside

  17. Numerical methods for improving sensitivity analysis and parameter estimation of virus transport simulated using sorptive-reactive processes

    USGS Publications Warehouse

    Barth, G.; Hill, M.C.

    2005-01-01

    Using one- and two-dimensional homogeneous simulations, this paper addresses challenges associated with sensitivity analysis and parameter estimation for virus transport simulated using sorptive-reactive processes. Head, flow, and conservative- and virus-transport observations are considered. The paper examines the use of (1) observed-value weighting, (2) breakthrough-curve temporal moment observations, and (3) the significance of changes in the transport time-step size. The results suggest that (1) sensitivities using observed-value weighting are more susceptible to numerical solution variability, (2) temporal moments of the breakthrough curve are a more robust measure of sensitivity than individual conservative-transport observations, and (3) the transport-simulation time step size is more important than the inactivation rate in solution and about as important as at least two other parameters, reflecting the ease with which results can be influenced by numerical issues. The approach presented allows more accurate evaluation of the information provided by observations for estimation of parameters and generally improves the potential for reasonable parameter-estimation results. ?? 2004 Elsevier B.V. All rights reserved.

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

    PubMed

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

    2015-05-01

    This study investigates the dispersion and transport of reactive pollutants in a deep urban street canyon with an aspect ratio of 2 under neutral meteorological conditions using large-eddy simulation. The spatial variation of pollutants is significant due to the existence of two unsteady vortices. The deviation of species abundance from chemical equilibrium for the upper vortex is greater than that for the lower vortex. The interplay of dynamics and chemistry is investigated using two metrics: the photostationary state defect, and the inferred ozone production rate. The latter is found to be negative at all locations within the canyon, pointing to a systematic negative offset to ozone production rates inferred by analogous approaches in environments with incomplete mixing of emissions. This study demonstrates an approach to quantify parameters for a simplified two-box model, which could support traffic management and urban planning strategies and personal exposure assessment. PMID:25703578

  19. Investigating short-pulse shock initiation in HMX-based explosives with reactive meso-scale simulations

    NASA Astrophysics Data System (ADS)

    Springer, H. K.; Tarver, C. M.; Reaugh, J. E.; May, C. M.

    2014-05-01

    We performed reactive meso-scale simulations of short-pulse experiments to study the influence of flyer velocity and pore structure on shock initiation of LX-10 (95wt% HMX, 5wt% Viton A). Our calculations show that the reaction evolution fit a power law relationship in time and increases with increasing porosity, decreasing pore size, and increasing flyer velocity. While heterogeneous shock initiation modes, dependent on hot spot mechanisms, are predicted at lower flyer velocities, mixed heterogeneous-homogeneous shock initiation modes, less dependent on hot spots, are predicted at higher velocities. These studies are important because they enable the development of predictive shock initiation models that incorporate complex microstructure and can be used to optimize performance-safety characteristics of explosives.

  20. Multiphase, multicomponent simulations and experiments of reactive flow, relevant for combining geologic CO2 sequestration with geothermal energy capture

    NASA Astrophysics Data System (ADS)

    Saar, Martin O.

    2011-11-01

    Understanding the fluid dynamics of supercritical carbon dioxide (CO2) in brine- filled porous media is important for predictions of CO2 flow and brine displacement during geologic CO2 sequestration and during geothermal energy capture using sequestered CO2 as the subsurface heat extraction fluid. We investigate multiphase fluid flow in porous media employing particle image velocimetry experiments and lattice-Boltzmann fluid flow simulations at the pore scale. In particular, we are interested in the motion of a drop (representing a CO2 bubble) through an orifice in a plate, representing a simplified porous medium. In addition, we study single-phase/multicomponent reactive transport experimentally by injecting water with dissolved CO2 into rocks/sediments typically considered for CO2 sequestration to investigate how resultant fluid-mineral reactions modify permeability fields. Finally, we investigate numerically subsurface CO2 and heat transport at the geologic formation scale.

  1. Oxidation of nickel surfaces through the energetic impacts of oxygen molecules: Reactive molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Amiri, Negar; Behnejad, Hassan

    2016-04-01

    Molecular dynamics approach accompanied by reactive force field is used to study the characteristics of the oxide growth process on Ni(100) and Ni(111) surfaces at the temperatures of 300, 600, and 900 K and 5 eV as the energy of the O2 impacts. The exposure of Ni surfaces to the high-energy O2 impacts indicates that the primary oxide nuclei can be formed on any impact site. The results of kinetic studies clarify that the oxide growth kinetics cannot be accurately explained with the island growth model and increasing the surface temperature raises failure of the model. Under the present conditions, the growth kinetics is found to obey a Langmuir growth model. Increasing the surface temperature from 300 to 900 K results in ˜18.75% and ˜23% more oxygen consumption by (100) and (111) surfaces of Ni, respectively. The structure of nickel oxide (NiO) film formed after 200 successive O2 impacts per surface super-cell is investigated utilizing radial distribution functions and oxygen density profiles. These calculations demonstrate that the structure of the formed NiO film is amorphous. Moreover, the charge profiles in Ni/NiO system are illustrated and discussed.

  2. Oxidation of nickel surfaces through the energetic impacts of oxygen molecules: Reactive molecular dynamics simulations.

    PubMed

    Amiri, Negar; Behnejad, Hassan

    2016-04-14

    Molecular dynamics approach accompanied by reactive force field is used to study the characteristics of the oxide growth process on Ni(100) and Ni(111) surfaces at the temperatures of 300, 600, and 900 K and 5 eV as the energy of the O2 impacts. The exposure of Ni surfaces to the high-energy O2 impacts indicates that the primary oxide nuclei can be formed on any impact site. The results of kinetic studies clarify that the oxide growth kinetics cannot be accurately explained with the island growth model and increasing the surface temperature raises failure of the model. Under the present conditions, the growth kinetics is found to obey a Langmuir growth model. Increasing the surface temperature from 300 to 900 K results in ∼18.75% and ∼23% more oxygen consumption by (100) and (111) surfaces of Ni, respectively. The structure of nickel oxide (NiO) film formed after 200 successive O2 impacts per surface super-cell is investigated utilizing radial distribution functions and oxygen density profiles. These calculations demonstrate that the structure of the formed NiO film is amorphous. Moreover, the charge profiles in Ni/NiO system are illustrated and discussed. PMID:27083743

  3. TOUGHREACT User's Guide: A Simulation Program for Non-isothermal Multiphase Reactive geochemical Transport in Variable Saturated Geologic Media

    SciTech Connect

    Xu, Tianfu; Sonnenthal, Eric; Spycher, Nicolas; Pruess, Karsten

    2004-05-24

    Coupled modeling of subsurface multiphase fluid and heat flow, solute transport and chemical reactions can be used for the assessment of mineral alteration in hydrothermal systems, waste disposal sites, acid mine drainage remediation, contaminant transport, and groundwater quality. A comprehensive non-isothermal multi-component reactive fluid flow and geochemical transport simulator, TOUGHREACT, has been developed. A wide range of subsurface thermo-physical-chemical processes is considered under various thermohydrological and geochemical conditions of pressure, temperature, water saturation, and ionic strength. The program can be applied to one-, two- or three-dimensional porous and fractured media with physical and chemical heterogeneity. The model can accommodate any number of chemical species present in liquid, gas and solid phases. A variety of equilibrium chemical reactions are considered, such as aqueous complexation, gas dissolution/exsolution, and cation exchange. Mineral dissolution/precipitation can proceed either subject to local equilibrium or kinetic conditions. Changes in porosity and permeability due to mineral dissolution and precipitation can be considered. Linear adsorption and decay can be included. For the purpose of future extensions, surface complexation by double layer model is coded in the program. Xu and Pruess (1998) developed a first version of a non-isothermal reactive geochemical transport model, TOUGHREACT, by introducing reactive geochemistry into the framework of the existing multi-phase fluid and heat flow code TOUGH2 (Pruess, 1991). Xu, Pruess, and their colleagues have applied the program to a variety of problems such as: (1) supergene copper enrichment (Xu et al, 2001), (2) caprock mineral alteration in a hydrothermal system (Xu and Pruess, 2001a), and (3) mineral trapping for CO{sub 2} disposal in deep saline aquifers (Xu et al, 2003b and 2004a). For modeling the coupled thermal, hydrological, and chemical processes during

  4. CCC7-119 Reactive Molecular Dynamics Simulations of Hot Spot Growth in Shocked Energetic Materials

    SciTech Connect

    Thompson, Aidan P.

    2015-03-01

    The purpose of this work is to understand how defects control initiation in energetic materials used in stockpile components; Sequoia gives us the core-count to run very large-scale simulations of up to 10 million atoms and; Using an OpenMP threaded implementation of the ReaxFF package in LAMMPS, we have been able to get good parallel efficiency running on 16k nodes of Sequoia, with 1 hardware thread per core.

  5. A Many-Task Parallel Approach for Multiscale Simulations of Subsurface Flow and Reactive Transport

    SciTech Connect

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

    2014-12-16

    Continuum-scale models have long been used to study subsurface flow, transport, and reactions but lack the ability to resolve processes that are governed by pore-scale mixing. Recently, pore-scale models, which explicitly resolve individual pores and soil grains, have been developed to more accurately model pore-scale phenomena, particularly reaction processes that are controlled by local mixing. However, pore-scale models are prohibitively expensive for modeling application-scale domains. This motivates the use of a hybrid multiscale approach in which continuum- and pore-scale codes are coupled either hierarchically or concurrently within an overall simulation domain (time and space). This approach is naturally suited to an adaptive, loosely-coupled many-task methodology with three potential levels of concurrency. Each individual code (pore- and continuum-scale) can be implemented in parallel; multiple semi-independent instances of the pore-scale code are required at each time step providing a second level of concurrency; and Monte Carlo simulations of the overall system to represent uncertainty in material property distributions provide a third level of concurrency. We have developed a hybrid multiscale model of a mixing-controlled reaction in a porous medium wherein the reaction occurs only over a limited portion of the domain. Loose, minimally-invasive coupling of pre-existing parallel continuum- and pore-scale codes has been accomplished by an adaptive script-based workflow implemented in the Swift workflow system. We describe here the methods used to create the model system, adaptively control multiple coupled instances of pore- and continuum-scale simulations, and maximize the scalability of the overall system. We present results of numerical experiments conducted on NERSC supercomputing systems; our results demonstrate that loose many-task coupling provides a scalable solution for multiscale subsurface simulations with minimal overhead.

  6. Hybrid modelling approach for effective simulation of reactive pollutants like Ozone

    NASA Astrophysics Data System (ADS)

    Sharma, Sumit; Sharma, Prateek; Khare, Mukesh

    2013-12-01

    Prediction of air quality is an important component of any air quality management programme. Broadly, two approaches are used to predict the ambient air quality - the deterministic and the statistical approach, with each approach having its own merits and demerits. While the models based on the deterministic approach accurately predict the concentrations of air pollutants in the middle percentile range, the statistical models provide a better estimate of concentrations in the extreme percentile ranges. However, the statistical models are site specific and are not able generate ‘what-if' scenarios; the deterministic models on the other hand are general in character and useful in creating alternative scenarios. An alternative approach - hybrid modelling is a technique which aggregates the benefits of the two techniques and predicts the ‘entire range' of the distribution. While in the past there were attempts to predict the concentrations of inert pollutants using hybrid modelling approach, this paper shows the hybrid model applications for reactive secondary pollutants like ground level Ozone (GLO). This study presents the development of a hybrid model that concatenates the results of CMAQ (community multi-scale air quality model) as its deterministic component with statistical distribution model (based on the specific area category and timeframe) to predict the entire range of GLO concentrations. Predictions have been made using both purely deterministic and hybrid approaches at a receptor location near a major traffic intersection. The performance of the model has been found to improve from an index of agreement from 0.77 (deterministic model) to 0.91 (hybrid model). In order to assess the predictive capability of the hybrid approach, the model has been tested at an entirely different location for different set of temporal data. The results show an improvement in the predictions using the hybrid model over the deterministic model.

  7. Using aquatic vegetation to remediate nitrate, ammonium, and soluble reactive phosphorus in simulated runoff.

    PubMed

    Moore, M T; Locke, M A; Kröger, R

    2016-10-01

    Within the agriculturally-intensive Mississippi River Basin of the United States, significant conservation efforts have focused on management practices that reduce nutrient runoff into receiving aquatic ecosystems. Only a small fraction of those efforts have focused on phytoremediation techniques. Each of six different aquatic macrophytes were planted, in monoculture, in three replicate mesocosms (1.2 m × 0.15 m × 0.65 m). Three additional unvegetated mesocosms served as controls for a total number of 21 mesocosms. Over two years, mesocosms were amended once each summer with sodium nitrate, ammonium sulfate, and potassium phosphate dibasic to represent nitrogen and phosphorus in agricultural runoff. System retention was calculated using a simple aqueous mass balance approach. Ammonium retention in both years differed greatly, as Panicum hemitomon and Echinodorus cordifolius retentions were significantly greater than controls in the first year, while only Myriophyllum aquaticum and Typha latifolia were significantly greater than controls in the second year. Greater soluble reactive phosphorus retention was observed in T. latifolia compared to controls in both years. Several other significant differences were observed in either the first or second year, but not both years. In the first year's exposure, P. hemitomon was significantly more efficient than the control, Saururus cernuus, and T. latifolia for overall percent nitrate decrease. Results of this novel study highlight inherent variability within and among species for nutrient specific uptake and the temporal variations of species for nutrient retention. By examining this natural variability, scientists may design phytoremediation systems with greater impact on improving agricultural runoff water quality. PMID:27372264

  8. Modeling of Calcite Precipitation Driven by Bacteria-facilitated Urea Hydrolysis in A Flow Column Using A Fully Coupled, Fully Implicit Parallel Reactive Transport Simulator

    NASA Astrophysics Data System (ADS)

    Guo, L.; Huang, H.; Gaston, D.; Redden, G. D.

    2009-12-01

    One approach for immobilizing subsurface metal contaminants involves stimulating the in situ production of mineral phases that sequester or isolate contaminants. One example is using calcium carbonate to immobilize strontium. The success of such approaches depends on understanding how various processes of flow, transport, reaction and resulting porosity-permeability change couple in subsurface systems. Reactive transport models are often used for such purpose. Current subsurface reactive transport simulators typically involve a de-coupled solution approach, such as operator-splitting, that solves the transport equations for components and batch chemistry sequentially, which has limited applicability for many biogeochemical processes with fast kinetics and strong medium property-reaction interactions. A massively parallel, fully coupled, fully implicit reactive transport simulator has been developed based on a parallel multi-physics object oriented software environment computing framework (MOOSE) developed at the Idaho National Laboratory. Within this simulator, the system of transport and reaction equations is solved simultaneously in a fully coupled manner using the Jacobian Free Newton-Krylov (JFNK) method with preconditioning. The simulator was applied to model reactive transport in a one-dimensional column where conditions that favor calcium carbonate precipitation are generated by urea hydrolysis that is catalyzed by urease enzyme. Simulation results are compared to both laboratory column experiments and those obtained using the reactive transport simulator STOMP in terms of: the spatial and temporal distributions of precipitates and reaction rates and other major species in the reaction system; the changes in porosity and permeability; and the computing efficiency based on wall clock simulation time.

  9. Reactivity and Selectivity of Heterogenized Homogeneous Catalysts: Insights from Molecular Simulations

    NASA Astrophysics Data System (ADS)

    Malek, Kourosh; van Santen, Rutger A.

    Immobilized metal complexes on nanoporous materials have recently been proposed as a novel class of heterogeneous enantioselective catalyst for epoxidation of unfunctionalized olefins as well as hydrogenation, alkylation, and nitroaldol reactions. The porous hosted materials affect catalytic performance due to a cooperative interaction among the nanoporous solid, immobilizing linker, and metal complex asymmetry. The effects of mesoporous materials and immobilizing agents on chiral catalysis are not well understood, however, the catalysts confined in nanopores show comparable or even higher conversions and enantioselectivity compared to their homogeneous counterparts. This chapter highlights major scientific problems for fundamental understanding and design of heterogenized homogeneous catalysts. It describes in detail the pivotal role of a sound framework in physical theory and molecular modeling in systematic efforts towards better materials and catalytic performance optimization. The common threads of the various topics addressed is the wide range of scales that has to be considered in establishing relations between structure, physicochemical properties, and catalytic performance. Physical theory and modeling employ a variety of methods, encompassing ab-initio calculations, molecular simulations, and the continuum model of transport and reaction in nanoporous materials. We particularly describe how molecular simulations can be used to investigate the origin of enantioselectivity of an anchored metal complex in nanoporous materials. These studies provide new insights into the steric effects that relate to choices of substrate and linker and to the interplay with mesopore confinement. We also bring detailed example of employing molecular simulations to unravel the catalytic properties of metallomacrocyclics for the electrochemical reduction of molecular oxygen in aqueous media. We rationalize the importance of immobilization and show how it relates to the steric

  10. Investigations in Reducing the Computational Expense of Transient 3D Multi-Phase CO2 Wellbore Leakage Simulations: Time-Series Matching versus Multivariate Adaptive Regression Splines

    NASA Astrophysics Data System (ADS)

    Harp, D. R.; Pawar, R.

    2014-12-01

    Depleted oil and gas reserves have abandoned wellbore densities up to 10 per square kilometer (Crow, 2010). These locations are considered to have favorable geological structure and properties for CO2 sequestration. To understand the risk of CO2 leakage along these abandoned wellbores requires the simulation of a comprehensive set of realizations encompassing the potential scenarios. The simulations must capture transient, 3D, multi-phase effects (i.e. supercritical, liquid, and gas CO2 phases along with liquid reservoir and aquifer fluids), and include capillary and buoyant flow. Performing a large number of these simulations becomes computationally burdensome. In order to reduce this computational burden, regression approaches have been used to develop computationally efficient reduced order models to try to capture the general trends of the simulations. In these approaches, model inputs and outputs are collected from the transient simulations at each time step. Recognizing that many of the inputs to the regression approach come from time series (i.e. pressures and CO2 saturations) and that all of the outputs are time series (i.e. CO2 and brine flow rates), we develop a time-series matching approach. In this approach, CO2 and brine flow rate time series are estimated given input time series and parameters by averaging the flow rates of the collected simulations weighted by the similarity of their input time series and parameter. Similarity of both time series and parameters is calculated by the Euclidean distance. Euclidean distances are converted to a generalized likelihood metric, and used to weight the flow-rate time-series averages. We present a comparison of this time series matching approach to the MARS algorithm.

  11. An evaluation of TRAC-PF1/MOD1 computer code performance during posttest simulations of Semiscale MOD-2C feedwater line break transients

    SciTech Connect

    Hall, D.G.: Watkins, J.C.

    1987-01-01

    This report documents an evaluation of the TRAC-PF1/MOD1 reactor safety analysis computer code during computer simulations of feedwater line break transients. The experimental data base for the evaluation included the results of three bottom feedwater line break tests performed in the Semiscale Mod-2C test facility. The tests modeled 14.3% (S-FS-7), 50% (S-FS-11), and 100% (S-FS-6B) breaks. The test facility and the TRAC-PF1/MOD1 model used in the calculations are described. Evaluations of the accuracy of the calculations are presented in the form of comparisons of measured and calculated histories of selected parameters associated with the primary and secondary systems. In addition to evaluating the accuracy of the code calculations, the computational performance of the code during the simulations was assessed. A conclusion was reached that the code is capable of making feedwater line break transient calculations efficiently, but there is room for significant improvements in the simulations that were performed. Recommendations are made for follow-on investigations to determine how to improve future feedwater line break calculations and for code improvements to make the code easier to use.

  12. Reactor System Transient Code.

    Energy Science and Technology Software Center (ESTSC)

    1999-07-14

    RELAP3B describes the behavior of water-cooled nuclear reactors during postulated accidents or power transients, such as large reactivity excursions, coolant losses or pump failures. The program calculates flows, mass and energy inventories, pressures, temperatures, and steam qualities along with variables associated with reactor power, reactor heat transfer, or control systems. Its versatility allows one to describe simple hydraulic systems as well as complex reactor systems.

  13. Simulation of the detonation process of an ammonium nitrate based emulsion explosive using the lee-tarver reactive flow model

    NASA Astrophysics Data System (ADS)

    Ribeiro, José B.; Silva, Cristóvão; Mendes, Ricardo; Plaksin, I.; Campos, Jose

    2012-03-01

    The use of emulsion explosives [EEx] for processing materials (compaction, welding and forming) requires the ability to perform detailed simulations of its detonation process [DP]. Detailed numerical simulations of the DP of this kind of explosives, characterized by having a finite reaction zone thickness, are thought to be suitably performed using the Lee-Tarver reactive flow model. In this work a real coded genetic algorithm methodology was used to estimate the 15 parameters of the reaction rate equation [RRE] of that model for a particular EEx. This methodology allows, in a single optimization procedure, using only one experimental result and without the need of any starting solution, to seek for the 15 parameters of the RRE that fit the numerical to the experimental results. Mass averaging and the Plate-Gap Model have been used for the determination of the shock data used in the unreacted explosive JWL EoS assessment, and the thermochemical code THOR retrieved the data used in the detonation products JWL EoS assessment. The obtained parameters allow a reasonable description of the experimental data.

  14. Simulation of the detonation process of an ammonium nitrate based emulsion explosive using the Lee-Tarver reactive flow model

    NASA Astrophysics Data System (ADS)

    Ribeiro, Jose; Silva, Cristovao; Mendes, Ricardo; Plaksin, Igor; Campos, Jose

    2011-06-01

    The use of emulsion explosives [EEx] for processing materials (compaction, welding and forming) requires the ability to perform detailed simulations of its detonation process [DP]. Detailed numerical simulations of the DP of this kind of explosives, characterized by having a finite reaction zone thickness, are thought to be suitable performed using the Lee-Tarver reactive flow model. In this work a real coded genetic algorithm methodology was used to estimate the 15 parameters of the reaction rate equation [RRE] of that model for a particular EEx. This methodology allows, in a single optimization procedure, using only one experimental result and without the need of any starting solution, to seek for the 15 parameters of the RRE that fit the numerical to the experimental results. Mass averaging and the Plate-Gap Model have been used for the determination of the shock data used in the unreacted explosive JWL EoS assessment and the thermochemical code THOR retrieved the data used in the detonation products JWL EoS assessment. The obtained parameters allow a good description of the experimental data and show some peculiarities arising from the intrinsic nature of this kind of composite explosive.

  15. Hypervelocity Impact Effect of Molecules from Enceladus' Plume and Titan's Upper Atmosphere on NASA's Cassini Spectrometer from Reactive Dynamics Simulation

    NASA Astrophysics Data System (ADS)

    Jaramillo-Botero, Andres; An, Qi; Cheng, Mu-Jeng; Goddard, William A., III; Beegle, Luther W.; Hodyss, Robert

    2012-11-01

    The NASA/ESA Cassini probe of Saturn analyzed the molecular composition of plumes emanating from one of its moons, Enceladus, and the upper atmosphere of another, Titan. However, interpretation of this data is complicated by the hypervelocity (HV) flybys of up to ˜18km/sec that cause substantial molecular fragmentation. To interpret this data we use quantum mechanical based reactive force fields to simulate the HV impact of various molecular species and ice clathrates on oxidized titanium surfaces mimicking those in Cassini’s neutral and ion mass spectrometer (INMS). The predicted velocity dependent fragmentation patterns and composition mixing ratios agree with INMS data providing the means for identifying the molecules in the plume. We used our simulations to predict the surface damage from the HV impacts on the INMS interior walls, which we suggest acts as a titanium sublimation pump that could alter the instrument’s readings. These results show how the theory can identify chemical events from hypervelocity impacts in space plumes and atmospheres, providing in turn clues to the internal structure of the corresponding sources (e.g., Enceladus). This may be valuable in steering modifications in future missions.

  16. Hypervelocity impact effect of molecules from Enceladus' plume and Titan's upper atmosphere on NASA's Cassini spectrometer from reactive dynamics simulation.

    PubMed

    Jaramillo-Botero, Andres; An, Qi; Cheng, Mu-Jeng; Goddard, William A; Beegle, Luther W; Hodyss, Robert

    2012-11-21

    The NASA/ESA Cassini probe of Saturn analyzed the molecular composition of plumes emanating from one of its moons, Enceladus, and the upper atmosphere of another, Titan. However, interpretation of this data is complicated by the hypervelocity (HV) flybys of up to ~18 km/sec that cause substantial molecular fragmentation. To interpret this data we use quantum mechanical based reactive force fields to simulate the HV impact of various molecular species and ice clathrates on oxidized titanium surfaces mimicking those in Cassini's neutral and ion mass spectrometer (INMS). The predicted velocity dependent fragmentation patterns and composition mixing ratios agree with INMS data providing the means for identifying the molecules in the plume. We used our simulations to predict the surface damage from the HV impacts on the INMS interior walls, which we suggest acts as a titanium sublimation pump that could alter the instrument's readings. These results show how the theory can identify chemical events from hypervelocity impacts in space plumes and atmospheres, providing in turn clues to the internal structure of the corresponding sources (e.g., Enceladus). This may be valuable in steering modifications in future missions. PMID:23215593

  17. Study of ice cluster impacts on amorphous silica using the ReaxFF reactive force field molecular dynamics simulation method

    NASA Astrophysics Data System (ADS)

    Rahnamoun, A.; van Duin, A. C. T.

    2016-03-01

    We study the dynamics of the collisions between amorphous silica structures and amorphous and crystal ice clusters with impact velocities of 1 km/s, 4 km/s, and 7 km/s using the ReaxFF reactive molecular dynamics simulation method. The initial ice clusters consist of 150 water molecules for the amorphous ice cluster and 128 water molecules for the crystal ice cluster. The ice clusters are collided on the surface of amorphous fully oxidized and suboxide silica. These simulations show that at 1 km/s impact velocities, all the ice clusters accumulate on the surface and at 4 km/s and 7 km/s impact velocities, some of the ice cluster molecules bounce back from the surface. At 4 km/s and 7 km/s impact velocities, few of the water molecules dissociations are observed. The effect of the second ice cluster impacts on the surfaces which are fully covered with ice, on the mass loss/accumulation is studied. These studies show that at 1 km/s impacts, the entire ice cluster accumulates on the surface at both first and second ice impacts. At higher impact velocities, some ice molecules which after the first ice impacts have been attached to the surface will separate from the surface after the second ice impacts at 7 km/s impact velocity. For the 4 km/s ice cluster impact, ice accumulation is observed for the crystal ice cluster impacts and ice separation is observed for the amorphous ice impacts. Observing the temperatures of the ice clusters during the collisions indicates that the possibility of electron excitement at impact velocities less than 10 km/s is minimal and ReaxFF reactive molecular dynamics simulation can predict the chemistry of these hypervelocity impacts. However, at impact velocities close to 10 km/s the average temperature of the impacting ice clusters increase to about 2000 K, with individual molecules occasionally reaching temperatures of over 8000 K and thus it will be prudent to consider the concept of electron excitation at these higher impact velocities

  18. Reactive solute transport in acidic streams

    USGS Publications Warehouse

    Broshears, R.E.

    1996-01-01

    Spatial and temporal profiles of Ph and concentrations of toxic metals in streams affected by acid mine drainage are the result of the interplay of physical and biogeochemical processes. This paper describes a reactive solute transport model that provides a physically and thermodynamically quantitative interpretation of these profiles. The model combines a transport module that includes advection-dispersion and transient storage with a geochemical speciation module based on MINTEQA2. Input to the model includes stream hydrologic properties derived from tracer-dilution experiments, headwater and lateral inflow concentrations analyzed in field samples, and a thermodynamic database. Simulations reproduced the general features of steady-state patterns of observed pH and concentrations of aluminum and sulfate in St. Kevin Gulch, an acid mine drainage stream near Leadville, Colorado. These patterns were altered temporarily by injection of sodium carbonate into the stream. A transient simulation reproduced the observed effects of the base injection.

  19. Numerical simulation of the reactive flow in advanced (HSR) combustors using KIVA-2

    NASA Technical Reports Server (NTRS)

    Winowich, Nicholas S.

    1991-01-01

    Recent work has been done with the goal of establishing ultralow emission aircraft gas turbine combustors. A significant portion of the effort is the development of three dimensional computational combustor models. The KIVA-II computer code which is based on the Implicit Continuous Eulerian Difference mesh Arbitrary Lagrangian Eulerian (ICED-ALE) numerical scheme is one of the codes selected by NASA to achieve these goals. This report involves a simulation of jet injection through slanted slots within the Rich burn/Quick quench/Lean burn (RQL) baseline experimental rig. The RQL combustor distinguishes three regions of combustion. This work specifically focuses on modeling the quick quench mixer region in which secondary injection air is introduced radially through 12 equally spaced slots around the mixer circumference. Steady state solutions are achieved with modifications to the KIVA-II program. Work currently underway will evaluate thermal mixing as a function of injection air velocity and angle of inclination of the slots.

  20. Reactive solute transport in streams. 2. Simulation of a pH modification experiment

    USGS Publications Warehouse

    Runkel, R.L.; McKnight, Diane M.; Bencala, K.E.; Chapra, S.C.

    1996-01-01

    We present an application of an equilibrium-based solute transport model to a pH-modification experiment conducted on the Snake River, an acidic, metal-rich stream located in the Rocky Mountains of Colorado. During the experiment, instream pH decreased from 4.2 to 3.2, causing a marked increase in dissolved iron concentrations. Model application requires specification of several parameters that are estimated using tracer techniques, mass balance calculations, and geochemical data. Two basic questions are addressed through model application: (1) What are the processes responsible for the observed increase in dissolved iron concentrations? (2) Can the identified processes be represented within the equilibrium-based transport model? Simulation results indicate that the increase in iron was due to the dissolution of hydrous iron oxides and the photoreduction of ferric iron. Dissolution from the streambed is represented by considering a trace compartment consisting of freshly precipitated hydrous iron oxide and an abundant compartment consisting of aged precipitates that are less soluble. Spatial variability in the solubility of hydrous iron oxide is attributed to heterogeneity in the streambed sediments, temperature effects, and/or variability in the effects of photoreduction. Solubility products estimated via simulation fall within a narrow range (pK(sp) from 40.2 to 40.8) relative to the 6 order of magnitude variation reported for laboratory experiments (pK(sp) from 37.3 to 43.3). Results also support the use of an equilibrium-based transport model as the predominate features of the iron and p H profiles are reproduced. The model provides a valuable tool for quantifying the nature and extent of pH- dependent processes within the context of hydrologic transport.

  1. Direct Numerical Simulation of Pore Scale Flow and Reactive Transport of CO2 in Porous Media.

    NASA Astrophysics Data System (ADS)

    Alizadeh Nomeli, M.

    2014-12-01

    Recently, the need to decrease CO2 concentration in the atmosphere has been recognized because of the role of CO2 as a greenhouse gas that contributes to global warming. Carbon Capture and Sequestration (CCS) is one of the most promising long term solutions for the reduction of CO2 in the atmosphere. To this end, injection of CO2 into deep geological formations has been proposed and investigated theoretically and experimentally in the last years. The fracture permeability, an important parameter controlling CO2 migration throughout sequestration, affects the amount of mineralization trapping of CO2 which enhances the long-term CO2 storage. A long-term geochemical modeling of subsurface CO2 storage is carried out in a single fracture to investigate its impact on CO2 transport and storage capacity. We model the fracture by considering flow of CO2 between finite plates. CO2 is initially dissolved in the brine and then precipitates during the geochemical reactions between H2O-CO2 and minerals. We study the physics and the critical time of blockage for a fracture to interpret the results. 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 difference method using a sequential non-iterative approach. It is found that mineral precipitation has an important effect on reservoir porosity and permeability. The fracture ceases to be a fluid channel because of the precipitation of minerals.

  2. Simulation on the Comparison of Steady-State Responses Synthesized by Transient Templates Based on Superposition Hypothesis

    PubMed Central

    Tan, Xiao-dan; Yu, Xue-fei; Lin, Lin; Wang, Tao

    2015-01-01

    The generation of auditory-evoked steady-state responses (SSRs) is associated with the linear superposition of transient auditory-evoked potentials (AEPs) that cannot be directly observed. A straightforward way to justify the superposition hypothesis is the use of synthesized SSRs by a transient AEP under a predefined condition based on the forward process of this hypothesis. However, little is known about the inverse relation between the transient AEP and its synthetic SSR, which makes the interpretation of the latter less convincible because it may not necessarily underlie the true solution. In this study, we chose two pairs of AEPs from the conventional and deconvolution paradigms, which represent the homo-AEPs from a homogenous group and the hetero-AEPs from two heterogeneous groups. Both pairs of AEPs were used as templates to synthesize SSRs at rates of 20–120 Hz. The peak-peak amplitudes and the differences between the paired waves were measured. Although amplitude enhancement occurred at ~40 Hz, comparisons between the available waves demonstrated that the relative differences of the synthetic SSRs could be dramatically larger at other rates. Moreover, two virtually identical SSRs may come from clearly different AEPs. These results suggested inconsistent relationships between the AEPs and their corresponding SSRs over the tested rates. PMID:26600868

  3. A coupling alternative to reactive transport simulations for long-term prediction of chemical reactions in heterogeneous CO2 storage systems

    NASA Astrophysics Data System (ADS)

    De Lucia, M.; Kempka, T.; Kühn, M.

    2015-02-01

    Fully coupled, multi-phase reactive transport simulations of CO2 storage systems can be approximated by a simplified one-way coupling of hydrodynamics and reactive chemistry. The main characteristics of such systems, and hypotheses underlying the proposed alternative coupling, are (i) that the presence of CO2 is the only driving force for chemical reactions and (ii) that its migration in the reservoir is only marginally affected by immobilisation due to chemical reactions. In the simplified coupling, the exposure time to CO2 of each element of the hydrodynamic grid is estimated by non-reactive simulations and the reaction path of one single batch geochemical model is applied to each grid element during its exposure time. In heterogeneous settings, analytical scaling relationships provide the dependency of velocity and amount of reactions to porosity and gas saturation. The analysis of TOUGHREACT fully coupled reactive transport simulations of CO2 injection in saline aquifer, inspired to the Ketzin pilot site (Germany), both in homogeneous and heterogeneous settings, confirms that the reaction paths predicted by fully coupled simulations in every element of the grid show a high degree of self-similarity. A threshold value for the minimum concentration of dissolved CO2 considered chemically active is shown to mitigate the effects of the discrepancy between dissolved CO2 migration in non-reactive and fully coupled simulations. In real life, the optimal threshold value is unknown and has to be estimated, e.g. by means of 1-D or 2-D simulations, resulting in an uncertainty ultimately due to the process de-coupling. However, such uncertainty is more than acceptable given that the alternative coupling enables using grids of the order of millions of elements, profiting from much better description of heterogeneous reservoirs at a fraction of the calculation time of fully coupled models.

  4. A coupling alternative to reactive transport simulations for long-term prediction of chemical reactions in heterogeneous CO2 storage systems

    NASA Astrophysics Data System (ADS)

    De Lucia, M.; Kempka, T.; Kühn, M.

    2014-09-01

    Fully-coupled, multi-phase reactive transport simulations of CO2 storage systems can be approximated by a simplified one-way coupling of hydrodynamics and reactive chemistry. The main characteristics of such systems, and hypotheses underlying the proposed alternative coupling, are (i) that the presence of CO2 is the only driving force for chemical reactions and (ii) that its migration in the reservoir is only marginally affected by immobilization due to chemical reactions. In the simplified coupling, the exposure time to CO2 of each element of the hydrodynamic grid is estimated by non-reactive simulations and the reaction path of one single batch geochemical model is applied to each grid element during its exposure time. In heterogeneous settings, analytical scaling relationships provide the dependency of velocity and amount of reactions to porosity and gas saturation. The analysis of TOUGHREACT fully coupled reactive transport simulations of CO2 injection in saline aquifer, inspired to the Ketzin pilot site (Germany), both in homogeneous and heterogeneous settings, confirms that the reaction paths predicted by fully coupled simulations in every element of the grid show a high degree of self-similarity. A threshold value for the minimum concentration of dissolved CO2 considered chemically active is showed to mitigate the effects of the discrepancy between dissolved CO2 migration in non-reactive and fully coupled simulations. In real life, the optimal threshold value is unknown and has to be estimated, e.g., by means of 1-D or 2-D simulations, resulting in an uncertainty ultimately due to the process de-coupling. However, such uncertainty is more than acceptable given that the alternative coupling enables using grids in the order of million elements, profiting from much better description of heterogeneous reservoirs at a fraction of the calculation time of fully coupled models.

  5. Transient climate simulations of the deglaciation 21-9 thousand years before present; PMIP4 Core experiment design and boundary conditions

    NASA Astrophysics Data System (ADS)

    Ivanovic, Ruza; Gregoire, Lauren; Kageyama, Masa; Roche, Didier; Valdes, Paul; Burke, Andrea; Drummond, Rosemarie; Peltier, W. Richard; Tarasov, Lev

    2016-04-01

    The last deglaciation, which marked the transition between the last glacial and present interglacial periods, was punctuated by a series of rapid (centennial and decadal) climate changes. Numerical climate models are useful for investigating mechanisms that underpin the events, especially now that some of the complex models can be run for multiple millennia. We have set up a Paleoclimate Modelling Intercomparison Project (PMIP) working group to coordinate efforts to run transient simulations of the last deglaciation, and to facilitate the dissemination of expertise between modellers and those engaged with reconstructing the climate of the last 21 thousand years. Here, we present the design of a coordinated Core simulation over the period 21-9 thousand years before present (ka) with time varying orbital forcing, greenhouse gases, ice sheets, and other geographical changes. A choice of two ice sheet reconstructions is given. Additional focussed simulations will also be coordinated on an ad-hoc basis by the working group, for example to investigate the effect of ice sheet and iceberg meltwater, and the uncertainty in other forcings. Some of these focussed simulations will concentrate on shorter durations around specific events to allow the more computationally expensive models to take part. Ivanovic, R. F., Gregoire, L. J., Kageyama, M., Roche, D. M., Valdes, P. J., Burke, A., Drummond, R., Peltier, W. R., and Tarasov, L.: Transient climate simulations of the deglaciation 21-9 thousand years before present; PMIP4 Core experiment design and boundary conditions, Geosci. Model Dev. Discuss., 8, 9045-9102, doi:10.5194/gmdd-8-9045-2015, 2015.

  6. Modeling and simulation of pore-scale multiphase fluid flow and reactive transport in fractured and porous media

    NASA Astrophysics Data System (ADS)

    Meakin, Paul; Tartakovsky, Alexandre M.

    2009-07-01

    In the subsurface, fluids play a critical role by transporting dissolved minerals, colloids, and contaminants (sometimes over long distances); by mediating dissolution and precipitation processes; and by enabling chemical transformations in solution and at mineral surfaces. Although the complex geometries of fracture apertures, fracture networks, and pore spaces may make it difficult to accurately predict fluid flow in saturated (single-phase) subsurface systems, well-developed methods are available. The simulation of multiphase fluid flow in the subsurface is much more challenging because of the large density and/or viscosity ratios found in important applications (water/air in the vadose zone; water/oil, water/gas, gas/oil, and water/oil/gas in hydrocarbon reservoirs; water/air/nonaqueous phase liquids (nonaqueous phase liquids/dense nonaqueous phase liquids) in contaminated vadose zone systems; and gas/molten rock in volcanic systems, for example). In addition, the complex behavior of fluid-fluid-solid contact lines and their impact on dynamic contact angles must also be taken into account and coupled with the fluid flow. Here we review the methods that are currently being used to simulate pore-scale multiphase fluid flow and reactive transport in fractured and porous media. After the introduction, the review begins with an overview of the fundamental physics of multiphase fluids flow followed by a more detailed discussion of the complex dynamic behavior of contact lines and contact angles, an important barrier to accurate pore-scale modeling and simulation. The main part of the review focuses on five different approaches: pore network models, lattice gas and lattice Boltzmann methods, Monte Carlo methods, particle methods (molecular dynamics, dissipative particle dynamics, and smoothed particle hydrodynamics), and traditional grid-based computational fluid dynamics coupled with interface tracking and a contact angle model. Finally, the review closes with a

  7. Decoupling instead of grid coarsening: how to achieve reservoir scale reactive transport simulations in highly heterogeneous settings. Example from CO2 storage

    NASA Astrophysics Data System (ADS)

    De Lucia, M.; Kempka, T.; Kuehn, M.

    2014-12-01

    The characteristics of a typical CO2 storage system allow simplification strategies for reactive transport simulations based on process decoupling. In such systems the feedback of the slow chemical reactions to hydrodynamics is low until the system reaches a substantial hydrodynamic equilibrium. Furthermore, the presence of CO2 is the main driving force for chemical reactions, which are for most reactants kinetically controlled. Hence, the same reaction path is substantially replicated in all elements of the grid exposed to the injected CO2, either in gaseous or in dissolved form. The analysis offully coupled 3D simulations of the Ketzin pilot site for CO2 storage performed with the TOUGHREACT simulator confirms these hypotheses to a large extent, both in homogeneous and in heterogeneous settings. This allows the definition of a simplified one-way coupling combining independent non-reactive hydrodynamic and batch geochemical models. The exposure time to CO2 of each grid element is estimated by the conservative simulations, then the outcome of one single geochemical model per lithofacies is applied to each grid element. A threshold value for the minimum concentration of dissolved CO2 required to start chemical reactions permits to mitigate the discrepancy due to the lack of a mass balance between the independently run simulations. The comparison with fully coupled simulations validates the novel approach. The simplified coupling can tackle a wide class of problems, not only CO2 storage; it allows calculating reactive chemistry on grids comprising millions of elements, overcoming a major limitation of reactive transport models, which are often bounded to 2D radial domains. This is particularly advantageous in highly heterogeneous settings with complex hydrodynamics. The new coupling is demonstrated at full scale for the Ketzin site with simulations up to 15000 years, a result which cannot yet be achieved by fully coupled simulations.

  8. Simulation of emission spectra from nonuniform reactive laser-induced plasmas

    NASA Astrophysics Data System (ADS)

    Hermann, Jörg; Lorusso, Antonella; Perrone, Alessio; Strafella, Francesco; Dutouquet, Christophe; Torralba, Béatrice

    2015-11-01

    We demonstrate that chemical reactions leading to the formation of AlO radicals in plasmas produced by ablation of aluminum or Ti-sapphire with ultraviolet nanosecond laser pulses can be predicted by the model of local thermodynamic equilibrium. Therefore, emission spectra recorded with an echelle spectrometer and a gated detector were compared to the spectral radiance computed for uniform and nonuniform equilibrium plasmas. The calculations are based on analytical solutions of the radiation transfer equation. The simulations show that the plasmas produced in argon background gas are almost uniform, whereas temperature and density gradients are evidenced in air. Furthermore, chemical reactions exclusively occur in the cold plume periphery for ablation in air. The formation of AlO is negligible in argon as the plasma temperature is too large in the time interval of interest up to several microseconds. Finally, the validity of local thermodynamic equilibrium is shown to depend on time, space, and on the elemental composition. The presented conclusions are of interest for material analysis via laser-induced breakdown spectroscopy and for laser materials processing.

  9. Large Eddy Simulations of Two-phase Turbulent Reactive Flows in IC Engines

    NASA Astrophysics Data System (ADS)

    Banaeizadeh, Araz; Schock, Harold; Jaberi, Farhad

    2008-11-01

    The two-phase filtered mass density function (FMDF) subgrid-scale (SGS) model is used for large-eddy simulation (LES) of turbulent spray combustion in internal combustion (IC) engines. The LES/FMDF is implemented via an efficient, hybrid numerical method. In this method, the filtered compressible Navier-Stokes equations in curvilinear coordinate systems are solved with a generalized, high-order, multi-block, compact differencing scheme. The spray and the FMDF are implemented with Lagrangian methods. The reliability and the consistency of the numerical methods are established for different IC engines and the complex interactions among mean and turbulent velocity fields, fuel droplets and combustion are shown to be well captured with the LES/FMDF. In both spark-ignition/direct-injection and diesel engines, the droplet size and velocity distributions are found to be modified by the unsteady, vortical motions generated by the incoming air during the intake stroke. In turn, the droplets are found to change the in-cylinder flow structure. In the spark-ignition engine, flame propagation is similar to the experiment. In the diesel engine, the maximum evaporated fuel concentration is near the cylinder wall where the flame starts, which is again consistent with the experiment.

  10. Simulation of emission spectra from nonuniform reactive laser-induced plasmas.

    PubMed

    Hermann, Jörg; Lorusso, Antonella; Perrone, Alessio; Strafella, Francesco; Dutouquet, Christophe; Torralba, Béatrice

    2015-11-01

    We demonstrate that chemical reactions leading to the formation of AlO radicals in plasmas produced by ablation of aluminum or Ti-sapphire with ultraviolet nanosecond laser pulses can be predicted by the model of local thermodynamic equilibrium. Therefore, emission spectra recorded with an echelle spectrometer and a gated detector were compared to the spectral radiance computed for uniform and nonuniform equilibrium plasmas. The calculations are based on analytical solutions of the radiation transfer equation. The simulations show that the plasmas produced in argon background gas are almost uniform, whereas temperature and density gradients are evidenced in air. Furthermore, chemical reactions exclusively occur in the cold plume periphery for ablation in air. The formation of AlO is negligible in argon as the plasma temperature is too large in the time interval of interest up to several microseconds. Finally, the validity of local thermodynamic equilibrium is shown to depend on time, space, and on the elemental composition. The presented conclusions are of interest for material analysis via laser-induced breakdown spectroscopy and for laser materials processing. PMID:26651798

  11. Direct numerical simulations of the double scalar mixing layer. Part II: Reactive scalars

    SciTech Connect

    Mortensen, Mikael; de Bruyn Kops, Stephen M.; Cha, Chong M.

    2007-06-15

    The reacting double scalar mixing layer (RDSML) is investigated as a canonical multistream flow and a model problem for simple piloted diffusion flames. In piloted diffusion flames, the reacting fuel and oxidizer streams are initially separated by a central pilot stream at stoichiometric composition. The primary purpose of this pilot is to delay the mixing of the pure streams until a stable flame base can develop. In such multistream systems, the modeling of turbulent scalar mixing is complicated by the multiple feed streams, leading to more complex fine-scale statistics, which remain as yet an unmet modeling challenge compared to the simpler two-feed system. In Part I we described how multimodal mixture fraction probability density functions (PDFs) and conditional scalar dissipation rates can be modeled with a presumed mapping function approach. In this work we present an efficient and robust extension of the modeling to a general multistream reacting flow and compare predictions to three-dimensional direct numerical simulations (DNS) of the RDSML with a single-step reversible chemistry model and varying levels of extinction. With high extinction levels, the interaction with the pilot stream is described. Additionally, state-of-the-art combustion modeling calculations including conditional moment closure (CMC) and stationary laminar flamelet modeling (SLFM) are performed with the newly developed mixing model. Excellent agreement is found between the DNS and modeling predictions, even where the PDF is essentially a triple-delta shape near the flame base, so long as extinction levels are moderate to low. The suggested approach outlined in this paper is strictly valid only for flows that can be described by a single mixture fraction. For these flows the approach should provide engineers with fine-scale models that are of accuracy comparable to those already available for binary mixing, at only marginally higher complexity and cost. (author)

  12. Dynamic characteristics of a pump-turbine during hydraulic transients of a model pumped-storage system: 3D CFD simulation

    NASA Astrophysics Data System (ADS)

    Zhang, X. X.; Cheng, Y. G.; Xia, L. S.; Yang, J. D.

    2014-03-01

    The runaway process in a model pumped-storage system was simulated for analyzing the dynamic characteristics of a pump-turbine. The simulation was adopted by coupling 1D (One Dimensional) pipeline MOC (Method of Characteristics) equations with a 3D (Three Dimensional) pump-turbine CFD (Computational Fluid Dynamics) model, in which the water hammer wave in the 3D zone was defined by giving a pressure dependent density. We found from the results that the dynamic performances of the pump-turbine do not coincide with the static operating points, especially in the S-shaped characteristics region, where the dynamic trajectories follow ring-shaped curves. Specifically, the transient operating points with the same Q11 and M11 in different moving directions of the dynamic trajectories give different n11. The main reason of this phenomenon is that the transient flow patterns inside the pump-turbine are influenced by the ones in the previous time step, which leads to different flow patterns between the points with the same Q11 and M11 in different moving directions of the dynamic trajectories.

  13. Improving the spatial resolution in CZT detectors using charge sharing effect and transient signal analysis: Simulation study

    NASA Astrophysics Data System (ADS)

    Zheng, Xiaoqing; Cheng, Zeng; Deen, M. Jamal; Peng, Hao

    2016-02-01

    Cadmium Zinc Telluride (CZT) semiconductor detectors are capable of providing superior energy resolution and three-dimensional position information of gamma ray interactions in a large variety of fields, including nuclear physics, gamma-ray imaging and nuclear medicine. Some dedicated Positron Emission Tomography (PET) systems, for example, for breast cancer detection, require higher contrast recovery and more accurate event location compared with a whole-body PET system. The spatial resolution is currently limited by electrode pitch in CZT detectors. A straightforward approach to increase the spatial resolution is by decreasing the detector electrode pitch, but this leads to higher fabrication cost and a larger number of readout channels. In addition, inter-electrode charge spreading can negate any improvement in spatial resolution. In this work, we studied the feasibility of achieving sub-pitch spatial resolution in CZT detectors using two methods: charge sharing effect and transient signal analysis. We noted that their valid ranges of usage were complementary. The dependences of their corresponding valid ranges on electrode design, depth-of-interaction (DOI), voltage bias and signal triggering threshold were investigated. The implementation of these two methods in both pixelated and cross-strip configuration of CZT detectors were discussed. Our results show that the valid range of charge sharing effect increases as a function of DOI, but decreases with increasing gap width and bias voltage. For a CZT detector of 5 mm thickness, 100 μm gap and biased at 400 V, the valid range of charge sharing effect was found to be about 112.3 μm around the gap center. This result complements the valid range of the transient signal analysis within one electrode pitch. For a signal-to-noise ratio (SNR) of ~17 and preliminary measurements, the sub-pitch spatial resolution is expected to be ~30 μm and ~250 μm for the charge sharing and transient signal analysis methods

  14. Transient climate simulations of the deglaciation 21-9 thousand years before present; PMIP4 Core experiment design and boundary conditions

    NASA Astrophysics Data System (ADS)

    Ivanovic, R. F.; Gregoire, L. J.; Kageyama, M.; Roche, D. M.; Valdes, P. J.; Burke, A.; Drummond, R.; Peltier, W. R.; Tarasov, L.

    2015-10-01

    The last deglaciation, which marked the transition between the last glacial and present interglacial periods, was punctuated by a series of rapid (centennial and decadal) climate changes. Numerical climate models are useful for investigating mechanisms that underpin the events, especially now that some of the complex models can be run for multiple millennia. We have set up a Paleoclimate Modelling Intercomparison Project (PMIP) working group to coordinate efforts to run transient simulations of the last deglaciation, and to facilitate the dissemination of expertise between modellers and those engaged with reconstructing the climate of the last 21 thousand years. Here, we present the design of a coordinated Core simulation over the period 21-9 thousand years before present (ka) with time varying orbital forcing, greenhouse gases, ice sheets, and other geographical changes. A choice of two ice sheet reconstructions is given, but no ice sheet or iceberg meltwater should be prescribed in the Core simulation. Additional focussed simulations will also be coordinated on an ad-hoc basis by the working group, for example to investigate the effect of ice sheet and iceberg meltwater, and the uncertainty in other forcings. Some of these focussed simulations will focus on shorter durations around specific events to allow the more computationally expensive models to take part.

  15. Reactive geochemical transport simulation to study mineral trapping for CO2 disposal in deep saline arenaceous aquifers

    SciTech Connect

    Xu, Tianfu; Apps, John A.; Pruess, Karsten

    2002-04-01

    A reactive fluid flow and geochemical transport numerical model for evaluating long-term CO{sub 2} disposal in deep aquifers has been developed. Using this model, we performed a number of sensitivity simulations under CO{sub 2} injection conditions for a commonly encountered Gulf Coast sediment to analyze the impact of CO{sub 2} immobilization through carbonate precipitation. Geochemical models are needed because alteration of the predominant host rock aluminosilicate minerals is very slow and is not amenable to laboratory experiment under ambient deep-aquifer conditions. Under conditions considered in our simulations, CO{sub 2} trapping by secondary carbonate minerals such as calcite (CaCO{sub 3}), dolomite (CaMg(CO{sub 3}){sub 2}), siderite (FeCO{sub 3}), and dawsonite (NaAlCO{sub 3}(OH){sub 2}) could occur in the presence of high pressure CO{sub 2}. Variations in precipitation of secondary carbonate minerals strongly depend on rock mineral composition and their kinetic reaction rates. Using the data presented in this paper, CO{sub 2} mineral-trapping capability after 10,000 years is comparable to CO{sub 2} dissolution in pore waters (2-5 kg CO{sub 2} per cubic meter of formation). Under favorable conditions such as increase of the Mg-bearing mineral clinochlore (Mg{sub 5}Al{sub 2}Si{sub 3}O{sub 10}(OH){sub 8}) abundance, the capacity can be larger (10 kg CO{sub 2} per cubic meter of formation) due to increase of dolomite precipitation. Carbon dioxide-induced rock mineral alteration and the addition of CO{sub 2} mass as secondary carbonates to the solid matrix results in decreases in porosity. A maximum 3% porosity decrease is obtained in our simulations. A small decrease in porosity may result in a significant decrease in permeability. The numerical simulations described here provide useful insight into sequestration mechanisms, and their controlling conditions and parameters.

  16. 1-D Transient Thermal Modeling of an Ablative Material (MCC-1) Exposed to a Simulated Convective Titan 4 Launch Environment

    NASA Technical Reports Server (NTRS)

    Reinarts, Thomas R.; Crain, William K.; Stuckey, C. Irvin; Palko, Richard L.

    1998-01-01

    The purpose of the work is to demonstrate that the flat test panel substrate temperatures are consistent with analysis predictions for MCC-1 applied to a aluminum substrate. The testing was performed in an aerothermal facility on samples of three different thicknesses of MCC-1 on an aluminum substrate. The results of the test were compared with a Transient Thermal model. The key assumptions of the Transient Thermal model were: (1) a one-dimensional heat transfer; (2) a constant ablation recession rate (determined from pre and post-test measurements); (3) ablation temperature of 540 degrees F; (4) Char left behind the ablation front; and (5) temperature jump correction for incident heat transfer coefficient. Two methods were used to model the heating of bare MCC-1: (1) Directly input surface temperature as a function of time; and (2) Aerothermal heating using calibration plate data and subtracting the radiation losses to tunnel walls. The results are presented as graphs. This article is presented in Viewgraph format.

  17. Stress effects on the initial lithiation of crystalline silicon nanowires: reactive molecular dynamics simulations using ReaxFF.

    PubMed

    Ostadhossein, Alireza; Cubuk, Ekin D; Tritsaris, Georgios A; Kaxiras, Efthimios; Zhang, Sulin; van Duin, Adri C T

    2015-02-01

    Silicon (Si) has been recognized as a promising anode material for the next-generation high-capacity lithium (Li)-ion batteries because of its high theoretical energy density. Recent in situ transmission electron microscopy (TEM) revealed that the electrochemical lithiation of crystalline Si nanowires (c-SiNWs) proceeds by the migration of the interface between the lithiated Si (LixSi) shell and the pristine unlithiated core, accompanied by solid-state amorphization. The underlying atomic mechanisms of Li insertion into c-Si remain poorly understood. Herein, we perform molecular dynamics (MD) simulations using the reactive force field (ReaxFF) to characterize the lithiation process of c-SiNWs. Our calculations show that ReaxFF can accurately reproduce the energy barriers of Li migration from DFT calculations in both crystalline (c-Si) and amorphous Si (a-Si). The ReaxFF-based MD simulations reveal that Li insertion into interlayer spacing between two adjacent (111) planes results in the peeling-off of the (111) facets and subsequent amorphization, in agreement with experimental observations. We find that breaking of the Si-Si bonds between (111)-bilayers requires a rather high local Li concentration, which explains the atomically sharp amorphous-crystalline interface (ACI). Our stress analysis shows that lithiation induces compressive stress at the ACI layer, causing retardation or even the stagnation of the reaction front, also in good agreement with TEM observations. Lithiation at high temperatures (e.g. 1200 K) shows that Li insertion into c-SiNW results in an amorphous to crystalline phase transformation at Li : Si composition of ∼4.2 : 1. Our modeling results provide a comprehensive picture of the effects of reaction and diffusion-induced stress on the interfacial dynamics and mechanical degradation of SiNW anodes under chemo-mechanical lithiation. PMID:25559797

  18. Stress effects on the initial lithiation of crystalline silicon nanowires: Reactive molecular dynamics simulations using ReaxFF

    DOE PAGESBeta

    Ostadhossein, Alireza; Cubuk, Ekin D.; Tritsaris, Georgios A.; Kaxiras, Efthimios; Zhang, Sulin; Adri C. T. van Duin

    2014-12-18

    Silicon (Si) has been recognized as a promising anode material for the next-generation high-capacity lithium (Li)-ion batteries because of its high theoretical energy density. Recent in situ transmission electron microscopy (TEM) revealed that the electrochemical lithiation of crystalline Si nanowires (c-SiNWs) proceeds by the migration of the interface between the lithiated Si (LixSi) shell and the pristine unlithiated core, accompanied by solid-state amorphization. The underlying atomic mechanisms of Li insertion into c-Si remain poorly understood. In this research, we perform molecular dynamics (MD) simulations using the reactive force field (ReaxFF) to characterize the lithiation process of c-SiNWs. Our calculations showmore » that ReaxFF can accurately reproduce the energy barriers of Li migration from DFT calculations in both crystalline (c-Si) and amorphous Si (a-Si). The ReaxFF-based MD simulations reveal that Li insertion into interlayer spacing between two adjacent (111) planes results in the peeling-off of the (111) facets and subsequent amorphization, in agreement with experimental observations. We find that breaking of the Si–Si bonds between (111)-bilayers requires a rather high local Li concentration, which explains the atomically sharp amorphous–crystalline interface (ACI). Our stress analysis shows that lithiation induces compressive stress at the ACI layer, causing retardation or even the stagnation of the reaction front, also in good agreement with TEM observations. Lithiation at high temperatures (e.g. 1200 K) shows that Li insertion into c-SiNW results in an amorphous to crystalline phase transformation at Li : Si composition of ~4.2:1. In conclusion, our modeling results provide a comprehensive picture of the effects of reaction and diffusion-induced stress on the interfacial dynamics and mechanical degradation of SiNW anodes under chemo-mechanical lithiation.« less

  19. Stress effects on the initial lithiation of crystalline silicon nanowires: Reactive molecular dynamics simulations using ReaxFF

    SciTech Connect

    Ostadhossein, Alireza; Cubuk, Ekin D.; Tritsaris, Georgios A.; Kaxiras, Efthimios; Zhang, Sulin; Adri C. T. van Duin

    2014-12-18

    Silicon (Si) has been recognized as a promising anode material for the next-generation high-capacity lithium (Li)-ion batteries because of its high theoretical energy density. Recent in situ transmission electron microscopy (TEM) revealed that the electrochemical lithiation of crystalline Si nanowires (c-SiNWs) proceeds by the migration of the interface between the lithiated Si (LixSi) shell and the pristine unlithiated core, accompanied by solid-state amorphization. The underlying atomic mechanisms of Li insertion into c-Si remain poorly understood. In this research, we perform molecular dynamics (MD) simulations using the reactive force field (ReaxFF) to characterize the lithiation process of c-SiNWs. Our calculations show that ReaxFF can accurately reproduce the energy barriers of Li migration from DFT calculations in both crystalline (c-Si) and amorphous Si (a-Si). The ReaxFF-based MD simulations reveal that Li insertion into interlayer spacing between two adjacent (111) planes results in the peeling-off of the (111) facets and subsequent amorphization, in agreement with experimental observations. We find that breaking of the Si–Si bonds between (111)-bilayers requires a rather high local Li concentration, which explains the atomically sharp amorphous–crystalline interface (ACI). Our stress analysis shows that lithiation induces compressive stress at the ACI layer, causing retardation or even the stagnation of the reaction front, also in good agreement with TEM observations. Lithiation at high temperatures (e.g. 1200 K) shows that Li insertion into c-SiNW results in an amorphous to crystalline phase transformation at Li : Si composition of ~4.2:1. In conclusion, our modeling results provide a comprehensive picture of the effects of reaction and diffusion-induced stress on the interfacial dynamics and mechanical degradation of SiNW anodes under chemo-mechanical lithiation.

  20. Description of the Mountain Cloud Chemistry Program version of the PLUVIUS MOD 5. 0 reactive storm simulation model

    SciTech Connect

    Luecken, D.J.; Whiteman, C.D.; Chapman, E.G.; Andrews, G.L.; Bader, D.C.

    1987-07-01

    Damage to forest ecosystems on mountains in the eastern United States has prompted a study conducted for the US Environmental Protection Agency's Mountain Cloud Chemistry Program (MCCP). This study has led to the development of a numerical model called MCCP PLUVIUS, which has been used to investigate the chemical transformations and cloud droplet deposition in shallow, nonprecipitating orographic clouds. The MCCP PLUVIUS model was developed as a specialized version of the existing PLUVIUS MOD 5.0 reactive storm model. It is capable of simulating aerosol scavenging, nonreactive gas scavenging, aqueous phase SO/sub 2/ reactions, and cloud water deposition. A description of the new model is provided along with information on model inputs and outputs, as well as suggestions for its further development. The MCCP PLUVIUS incorporates a new method to determine the depth of the layer of air which flows over a mountaintop to produce an orographic cloud event. It provides a new method for calculating hydrogen ion concentrations, and provides updated expressions and values for solubility, dissociation and reaction rate constants.

  1. A method for simulating transient ground-water recharge in deep water-table settings in central Florida by using a simple water-balance/transfer-function model

    USGS Publications Warehouse

    O'Reilly, Andrew M.

    2004-01-01

    A relatively simple method is needed that provides estimates of transient ground-water recharge in deep water-table settings that can be incorporated into other hydrologic models. Deep water-table settings are areas where the water table is below the reach of plant roots and virtually all water that is not lost to surface runoff, evaporation at land surface, or evapotranspiration in the root zone eventually becomes ground-water recharge. Areas in central Florida with a deep water table generally are high recharge areas; consequently, simulation of recharge in these areas is of particular interest to water-resource managers. Yet the complexities of meteorological variations and unsaturated flow processes make it difficult to estimate short-term recharge rates, thereby confounding calibration and predictive use of transient hydrologic models. A simple water-balance/transfer-function (WBTF) model was developed for simulating transient ground-water recharge in deep water-table settings. The WBTF model represents a one-dimensional column from the top of the vegetative canopy to the water table and consists of two components: (1) a water-balance module that simulates the water storage capacity of the vegetative canopy and root zone; and (2) a transfer-function module that simulates the traveltime of water as it percolates from the bottom of the root zone to the water table. Data requirements include two time series for the period of interest?precipitation (or precipitation minus surface runoff, if surface runoff is not negligible) and evapotranspiration?and values for five parameters that represent water storage capacity or soil-drainage characteristics. A limiting assumption of the WBTF model is that the percolation of water below the root zone is a linear process. That is, percolating water is assumed to have the same traveltime characteristics, experiencing the same delay and attenuation, as it moves through the unsaturated zone. This assumption is more accurate if

  2. Experimental and simulation studies of pore scale flow and reactive transport associated with supercritical CO2 injection into brine-filled reservoir rocks (Invited)

    NASA Astrophysics Data System (ADS)

    DePaolo, D. J.; Steefel, C. I.; Bourg, I. C.

    2013-12-01

    This talk will review recent research relating to pore scale reactive transport effects done in the context of the Department of Energy-sponsored Energy Frontier Research Center led by Lawrence Berkeley National Laboratory with several other laboratory and University partners. This Center, called the Center for Nanoscale Controls on Geologic CO2 (NCGC) has focused effort on the behavior of supercritical CO2 being injected into and/or residing as capillary trapped-bubbles in sandstone and shale, with particular emphasis on the description of nanoscale to pore scale processes that could provide the basis for advanced simulations. In general, simulation of reservoir-scale behavior of CO2 sequestration assumes a number of mostly qualitative relationships that are defensible as nominal first-order descriptions of single-fluid systems, but neglect the many complications that are associated with a two-phase or three-phase reactive system. The contrasts in properties, and the mixing behavior of scCO2 and brine provide unusual conditions for water-rock interaction, and the NCGC has investigated the underlying issues by a combination of approaches including theoretical and experimental studies of mineral nucleation and growth, experimental studies of brine films, mineral wetting properties, dissolution-precipitation rates and infiltration patterns, molecular dynamic simulations and neutron scattering experiments of fluid properties for fluid confined in nanopores, and various approaches to numerical simulation of reactive transport processes. The work to date has placed new constraints on the thickness of brine films, and also on the wetting properties of CO2 versus brine, a property that varies between minerals and with salinity, and may also change with time as a result of the reactivity of CO2-saturated brine. Mineral dissolution is dependent on reactive surface area, which can be shown to vary by a large factor for various minerals, especially when correlated with

  3. Reactive Molecular Dynamics Simulations on the Disintegration of PVDF, FP-POSS, and Their Composite during Atomic Oxygen Impact.

    PubMed

    Zeng, Fanlin; Peng, Chao; Liu, Yizhi; Qu, Jianmin

    2015-07-30

    Poly(vinylidene fluoride) (PVDF) is a kind of important piezoelectric polymer used in spacecraft industry. But the atomic oxygen (AO) is the most abundant element in the low Earth orbit (LEO) environment. AO collision degradation is an important issue in the application of PVDF on spacecrafts. To investigate the erosion behaviors of PVDF during AO impacts and how to improve the stability of PVDF against AO impacts, the temperature evolution, mass loss, and erosion yields of neat PVDF, neat polyhedral oligomeric silsesquioxanes compound (3,3,3-trifluoropropyl)8Si8O12 (FP-POSS) and the PVDF/FP-POSS composite under AO impacts, as well as some key disintegrated structures and separated chemical compositions, were researched using the molecular dynamics (MD) simulations and the reactive ReaxFF force field. The simulation erosion yield result of PVDF is very close to the experiment results, which shows our simulations are reliable. The results of the temperature evolution, mass loss, and erosion yield of three materials show that the antierosion performance of PVDF is not outstanding. However, incorporating FP-POSS into PVDF matrix enhances the stability of PVDF against AO impact greatly and reduces the temperature rise, mass loss, and the erosion yield of PVDF rapidly. A detailed analysis on the flight chemical compositions and key snapshots of the structures reveals that the erosion process on PVDF and PVDF/FP-POSS is continuous and should be derived from the same PVDF matrix in two materials. In contrast, the erosion process on FP-POSS is stepped. The erosion will not take place until the number of AO reaches a specific value. There is a barrier for the erosion of high-energy AO because of the stable cagelike Si-O frame in FP-POSS molecules. This should be chiefly responsible for the high stability of FP-POSS and the reinforcement mechanism of FP-POSS on PVDF against AO impacts. This work is helpful for people to understand the erosion details of PVDF and POSS and

  4. THORAX pretest prediction of a sodium-boiling transient in a 19-pin simulated LMFBR driver bundle

    SciTech Connect

    Rose, S.D.

    1982-01-01

    Experiments will be conducted in the Thermal-Hydraulic Out-of-Reactor Safety-Shutdown Heat Removal System (THORS-SHRS) Assembly 1 loop at Oak Ridge National Laboratory (ORNL) to model the behavior of a reactor during degraded decay heat removal conditions. The test section is to consist of two parallel 19-pin electrically-heated driver bundles, typical of U.S. Large Developmental Plant (LDP) Liquid Metal Fast Breeder Reactor (LMFBR) design. Analysis of these experiments will include using THORAX, a two-dimensional boiling model which assumes an equilibrium mixture two-phase flow (with slip). A THORAX prediction is presented for a single-bundle forced convection boiling-to-dryout transient at 15.8 kW/pin.

  5. A GPU accelerated, discrete time random walk model for simulating reactive transport in porous media using colocation probability function based reaction methods

    NASA Astrophysics Data System (ADS)

    Barnard, J. M.; Augarde, C. E.

    2012-12-01

    The simulation of reactions in flow through unsaturated porous media is a more complicated process when using particle tracking based models than in continuum based models. In the fomer particles are reacted on an individual particle-to-particle basis using either deterministic or probabilistic methods. This means that particle tracking methods, especially when simulations of reactions are included, are computationally intensive as the reaction simulations require tens of thousands of nearest neighbour searches per time step. Despite this, particle tracking methods merit further study due to their ability to eliminate numerical dispersion, to simulate anomalous transport and incomplete mixing of reactive solutes. A new model has been developed using discrete time random walk particle tracking methods to simulate reactive mass transport in porous media which includes a variation of colocation probability function based methods of reaction simulation from those presented by Benson & Meerschaert (2008). Model development has also included code acceleration via graphics processing units (GPUs). The nature of particle tracking methods means that they are well suited to parallelization using GPUs. The architecture of GPUs is single instruction - multiple data (SIMD). This means that only one operation can be performed at any one time but can be performed on multiple data simultaneously. This allows for significant speed gains where long loops of independent operations are performed. Computationally expensive code elements, such the nearest neighbour searches required by the reaction simulation, are therefore prime targets for GPU acceleration.

  6. Transient performance

    NASA Astrophysics Data System (ADS)

    Curnock, Barry

    Gas turbine engine transient behavior, that which is concerned with the changes in engine parameters during acceleration or decceleration of an engine from one steady state point to a different steady state point, is considered. An engine can also experience cyclic aerodynamic phenomena which occur at a nominally steady condition; examples are compressor rotator stall and intake or afterburner buzz. The following are discussed: certification requirements; mechanism of acceleration; compressor working lines and surge; and some important factors (pressure level, moment of inertia, heat soakage, clearances, measurement of transients, thrust reversal, and transient maneuvers which involve significant changes to the shaft speeds of the engine). A set of graphics illustrating transient performance is presented.

  7. Transient stability of the helical pattern of region F19-L22 of the N-terminal domain of p53: a molecular dynamics simulation study.

    PubMed

    Espinoza-Fonseca, L Michel; Trujillo-Ferrara, José G

    2006-04-28

    Two molecular dynamics simulations of the region E17-N29 of p53 (p53(17-29)) at different temperatures were performed for a total time of 0.2 micros, to study the conformational landscape of this region. Previous studies have suggested that this region displays different structural motifs, such as helix of a double beta-turn, and that its secondary structure might be transiently stable. Interestingly, in this study it was found that the region F19-L25, and particularly its fragment F19-L22, display a stable, transient helical pattern at sub-microsecond periods. The region F19-L22, which contains one of the most important residues needed for the interaction of p53 with MDM2, seems to be formed and stabilized by the existence of one hydrophobic and one aromatic cluster. The main function of these clusters is to help their surrounding area to desolvate, to allow the hydrogen bond network, therefore favoring the formation of a stable helix. This preliminary study would be useful for a better understanding of the structure and function of the N-terminal domain of p53 and its implications for the control of different types of cancer. PMID:16530164

  8. TREAT Transient Analysis Benchmarking for the HEU Core

    SciTech Connect

    Kontogeorgakos, D. C.; Connaway, H. M.; Wright, A. E.

    2014-05-01

    This work was performed to support the feasibility study on the potential conversion of the Transient Reactor Test Facility (TREAT) at Idaho National Laboratory from the use of high enriched uranium (HEU) fuel to the use of low enriched uranium (LEU) fuel. The analyses were performed by the GTRI Reactor Conversion staff at the Argonne National Laboratory (ANL). The objective of this study was to benchmark the transient calculations against temperature-limited transients performed in the final operating HEU TREAT core configuration. The MCNP code was used to evaluate steady-state neutronics behavior, and the point kinetics code TREKIN was used to determine core power and energy during transients. The first part of the benchmarking process was to calculate with MCNP all the neutronic parameters required by TREKIN to simulate the transients: the transient rod-bank worth, the prompt neutron generation lifetime, the temperature reactivity feedback as a function of total core energy, and the core-average temperature and peak temperature as a functions of total core energy. The results of these calculations were compared against measurements or against reported values as documented in the available TREAT reports. The heating of the fuel was simulated as an adiabatic process. The reported values were extracted from ANL reports, intra-laboratory memos and experiment logsheets and in some cases it was not clear if the values were based on measurements, on calculations or a combination of both. Therefore, it was decided to use the term “reported” values when referring to such data. The methods and results from the HEU core transient analyses will be used for the potential LEU core configurations to predict the converted (LEU) core’s performance.

  9. Calibration of a transient transport model to tritium data in streams and simulation of groundwater ages in the western Lake Taupo catchment, New Zealand

    NASA Astrophysics Data System (ADS)

    Gusyev, M. A.; Toews, M.; Morgenstern, U.; Stewart, M.; White, P.; Daughney, C.; Hadfield, J.

    2013-03-01

    Here we present a general approach of calibrating transient transport models to tritium concentrations in river waters developed for the MT3DMS/MODFLOW model of the western Lake Taupo catchment, New Zealand. Tritium has a known pulse-shaped input to groundwater systems due to the bomb tritium in the early 1960s and, with its radioactive half-life of 12.32 yr, allows for the determination of the groundwater age. In the transport model, the tritium input (measured in rainfall) passes through the groundwater system, and the simulated tritium concentrations are matched to the measured tritium concentrations in the river and stream outlets for the Waihaha, Whanganui, Whareroa, Kuratau and Omori catchments from 2000-2007. For the Kuratau River, tritium was also measured between 1960 and 1970, which allowed us to fine-tune the transport model for the simulated bomb-peak tritium concentrations. In order to incorporate small surface water features in detail, an 80 m uniform grid cell size was selected in the steady-state MODFLOW model for the model area of 1072 km2. The groundwater flow model was first calibrated to groundwater levels and stream baseflow observations. Then, the transient tritium transport MT3DMS model was matched to the measured tritium concentrations in streams and rivers, which are the natural discharge of the groundwater system. The tritium concentrations in the rivers and streams correspond to the residence time of the water in the groundwater system (groundwater age) and mixing of water with different age. The transport model output showed a good agreement with the measured tritium values. Finally, the tritium-calibrated MT3DMS model is applied to simulate groundwater ages, which are used to obtain groundwater age distributions with mean residence times (MRTs) in streams and rivers for the five catchments. The effect of regional and local hydrogeology on the simulated groundwater ages is investigated by demonstrating groundwater ages at five model

  10. Recent developments in the simulation of steady and transient transverse jet interactions for missile, rotorcraft, and propulsive applications

    NASA Astrophysics Data System (ADS)

    Dash, S. M.; York, B. J.; Sinha, N.; Lee, R. A.; Hosangadi, A.; Kenzakowski, D. C.

    1993-11-01

    A review of recent activities focused on the simulation of transverse jet interaction problems using advanced time-asymptotic and time-accurate Navier-Stokes methodology is presented. Missile work has involved the simulation of short-duration control jets issued from solid rocket motor nozzles. For the simulation of time-accurate particle-laden flows, a new Eulerian-based upwind/implicit particle-solver was developed and coupled with the gas-phase solver. Rotorcraft work has involved simulating the interaction of the exhaust plumes with the rotor wake and body aerodynamic flow. Hybrid vortex tracking/Navier-stokes methodology has been implemented with gridding of this complex 3D interactive flow being an issue of primary concern. Propulsive work has emphasized turbulence modeling. For scramjet fuel-injection applications, compressible-dissipation extensions to the k-epsilon turbulence model which provided marked improvements in simulating fundamental high-speed shear layers, have proven to work quite well for transverse jet injection.

  11. Pore-scale simulation of coupled reactive transport and dissolution in fractures and porous media using the level set interface tracking method

    SciTech Connect

    Hai Huang; Xiaoyi Li

    2011-01-01

    A level set simulation methodology developed for modeling coupled reactive transport and structure evolution has been applied to dissolution in fracture apertures and porous media. The coupled processes such as fluid flow, reactant transport and dissolution at the solid-liquid interfaces are handled simultaneously. The reaction-induced evolution of solid-liquid interfaces is captured using the level set method, with the advantage of representing the interface with sub-grid scale resolution. The coupled processes are simulated for several geometric models of fractures and porous media under various flow conditions and reaction rates. Quantitative relationships between permeability and porosity are obtained from some of the simulation results and compared with analytical constitutive relations (i.e., the conventional cubic law and the Carman-Kozeny law) based on simplified pore space geometries and reaction induced geometric evolutions. The drastic deviation of the simulation results from these analytical theories is explained by the development of large local concentration gradients of reactants within fracture apertures and individual pores observed in the simulation results and consequently the complex geometric evolution patterns of fracture apertures and pores due to mineral dissolution. The simulation results support the argument that traditional constitutive relations based on simplified geometries and conditions have limited applicability in predicting field scale reactive transport and that incorporation of micro-scale physics is necessary.

  12. Analysis and simulation of reactive transport of metal contaminants in ground water in Pinal Creek Basin, Arizona

    NASA Astrophysics Data System (ADS)

    Brown, James G.; Bassett, R. L.; Glynn, Pierre D.

    1998-08-01

    Large-scale mining activities have generated a plume of acidic ground water more than 15 km long in the regional aquifer of the Pinal Creek Basin. A one-dimensional reactive-transport model was developed using PHREEQC to aid in the analysis of transport and chemical processes in the plume and to determine the uses and limitations of this type of modeling approach. In 1984, the acidic part of the plume had a pH as low as 3.4 and contained milligram-per-liter concentrations of iron, copper, aluminum and other metals. From 1984 to 1994, concentrations of contaminants in the alluvial aquifer in Pinal Creek Basin, Arizona, decreased as a result of mixing, recharge, remedial pumping and chemical reactions. For reactions involving gypsum and rhodochrosite, the equilibrium modeling assumption of a local geochemical equilibrium was generally valid. From 1984 to 1990, water along the simulated flow path was at equilibrium or slightly supersaturated with gypsum, and gypsum equilibria controlled dissolved concentrations of calcium and sulfate. Beginning in 1991, water in the acidic part of the plume became increasingly undersaturated with respect to gypsum, indicating that the gypsum available for dissolution in the aquifer may have been completely consumed by about 1991. Rhodochrosite precipitation was thought responsible for the measured attenuation in dissolved manganese in the neutralized zone. For reactions involving calcite, the assumption of a local geochemical equilibrium was generally not valid. Dissolution of calcite in the transition zone was not sufficient to establish equilibrium although, following neutralization, the calcite saturation index decreased to -1.2 in 1986. Calcite undersaturation decreased along the flow path in the neutralized zone, and equilibrium was attained about 7 km downgradient of the transition zone. The assumption of a local geochemical equilibrium was not valid for oxidation-reduction reactions that involved iron oxides and manganese

  13. Simulation of the diurnal variations of the oxygen isotope anomaly (Δ17O) of reactive atmospheric species

    NASA Astrophysics Data System (ADS)

    Morin, S.; Sander, R.; Savarino, J.

    2011-04-01

    The isotope anomaly (Δ17O) of secondary atmospheric species such as nitrate (NO3-) or hydrogen peroxide (H2O2) has potential to provide useful constrains on their formation pathways. Indeed, the Δ17O of their precursors (NOx, HOx etc.) differs and depends on their interactions with ozone, which is the main source of non-zero Δ17O in the atmosphere. Interpreting variations of Δ17O in secondary species requires an in-depth understanding of the Δ17O of their precursors taking into account non-linear chemical regimes operating under various environmental settings. This article reviews and illustrates a series of basic concepts relevant to the propagation of the Δ17O of ozone to other reactive or secondary atmospheric species within a photochemical box model. We present results from numerical simulations carried out using the atmospheric chemistry box model CAABA/MECCA to explicitly compute the diurnal variations of the isotope anomaly of short-lived species such as NOx and HOx. Using a simplified but realistic tropospheric gas-phase chemistry mechanism, Δ17O was propagated from ozone to other species (NO, NO2, OH, HO2, RO2, NO3, N2O5, HONO, HNO3, HNO4, H2O2) according to the mass-balance equations, through the implementation of various sets of hypotheses pertaining to the transfer of Δ17O during chemical reactions. The model results confirm that diurnal variations in Δ17O of NOx predicted by the photochemical steady-state relationship during the day match those from the explicit treatment, but not at night. Indeed, the Δ17O of NOx is "frozen" at night as soon as the photolytical lifetime of NOx drops below ca. 10 min. We introduce and quantify the diurnally-integrated isotopic signature (DIIS) of sources of atmospheric nitrate and H2O2, which is of particular relevance to larger-scale simulations of Δ17O where high computational costs cannot be afforded.

  14. Transient effects in beam-plasma interactions in a space simulation chamber stimulated by a fast pulse electron gun

    NASA Technical Reports Server (NTRS)

    Raitt, W. J.; Banks, P. M.; Denig, W. F.; Anderson, H. R.

    1982-01-01

    Interest in the interaction of electron beams with plasma generated by ionization caused by the primary electron beam was stimulated by the need to develop special vacuum tubes to operate in the kMHz frequency region. The experiments of Getty and Smullin (1963) indicated that the interaction of an energetic electron beam with its self-produced plasma resulted in the emission of wave energy over a wide range of frequencies associated with cyclotron and longitudinal plasma instabilities. This enhanced the thermal plasma density in the vicinity of the beam, and the term Beam-Plasma Discharge (BPD) was employed to described this phenomenon. The present investigation is concerned with some of the transient phenomena associated with wave emission during the beam switch-on and switch-off periods. Results are presented on the changes in electron energy spectra on a time scale of tens of milliseconds following beam switch-on. The results are discussed in terms of the beam plasma discharge phenomenon.

  15. Eulerian-Lagrangian numerical scheme for simulating advection, dispersion, and transient storage in streams and a comparison of numerical methods

    USGS Publications Warehouse

    Cox, T.J.; Runkel, R.L.

    2008-01-01

    Past applications of one-dimensional advection, dispersion, and transient storage zone models have almost exclusively relied on a central differencing, Eulerian numerical approximation to the nonconservative form of the fundamental equation. However, there are scenarios where this approach generates unacceptable error. A new numerical scheme for this type of modeling is presented here that is based on tracking Lagrangian control volumes across a fixed (Eulerian) grid. Numerical tests are used to provide a direct comparison of the new scheme versus nonconservative Eulerian numerical methods, in terms of both accuracy and mass conservation. Key characteristics of systems for which the Lagrangian scheme performs better than the Eulerian scheme include: nonuniform flow fields, steep gradient plume fronts, and pulse and steady point source loadings in advection-dominated systems. A new analytical derivation is presented that provides insight into the loss of mass conservation in the nonconservative Eulerian scheme. This derivation shows that loss of mass conservation in the vicinity of spatial flow changes is directly proportional to the lateral inflow rate and the change in stream concentration due to the inflow. While the nonconservative Eulerian scheme has clearly worked well for past published applications, it is important for users to be aware of the scheme's limitations. ?? 2008 ASCE.

  16. Transient two-phase CFD simulation of overload pressure pulsation in a prototype sized Francis turbine considering the waterway dynamics

    NASA Astrophysics Data System (ADS)

    Mössinger, P.; Conrad, P.; Jung, A.

    2014-03-01

    At high load operation points, Francis turbines generally produce large cavitation volumes of central vortex character in the draft tube. In order to gain a deeper understanding of the flow behaviour at high load conditions a combined 1D-3D transient two-phase numerical investigation at prototype size was carried out and these results were compared with measured site data. A one-dimensional model to capture hydroacoustic effects along a pipeline will be presented. The corresponding PDEs were solved using an implicit finite difference scheme on a staggered grid. In contrast to previous studies this model is coupled to the commercial software ANSYS CFX through an interface which exchanges pressure and discharge data within every time step until convergence. Results of the one-dimensional approach as well as the coupled solution were validated with commercial one-dimensional software (SIMSEN) and a full threedimensional calculation for hydroacoustic test cases. Unlike former investigations the described 1D-3D approach is used to compare site data with a numerical analysis at prototype size focused on the amplitude and frequency of the pressure pulsation at overload condition. The combined model is able to capture the occurring phase change in the draft tube as well as the propagating pressure oscillation through the hydraulic system without solving for the whole penstock in a 3D manner, thus saving time and computational resources.

  17. Transient climate simulations of the deglaciation 21-9 thousand years before present (version 1) - PMIP4 Core experiment design and boundary conditions

    NASA Astrophysics Data System (ADS)

    Ivanovic, Ruza F.; Gregoire, Lauren J.; Kageyama, Masa; Roche, Didier M.; Valdes, Paul J.; Burke, Andrea; Drummond, Rosemarie; Peltier, W. Richard; Tarasov, Lev

    2016-07-01

    The last deglaciation, which marked the transition between the last glacial and present interglacial periods, was punctuated by a series of rapid (centennial and decadal) climate changes. Numerical climate models are useful for investigating mechanisms that underpin the climate change events, especially now that some of the complex models can be run for multiple millennia. We have set up a Paleoclimate Modelling Intercomparison Project (PMIP) working group to coordinate efforts to run transient simulations of the last deglaciation, and to facilitate the dissemination of expertise between modellers and those engaged with reconstructing the climate of the last 21 000 years. Here, we present the design of a coordinated Core experiment over the period 21-9 thousand years before present (ka) with time-varying orbital forcing, greenhouse gases, ice sheets and other geographical changes. A choice of two ice sheet reconstructions is given, and we make recommendations for prescribing ice meltwater (or not) in the Core experiment. Additional focussed simulations will also be coordinated on an ad hoc basis by the working group, for example to investigate more thoroughly the effect of ice meltwater on climate system evolution, and to examine the uncertainty in other forcings. Some of these focussed simulations will target shorter durations around specific events in order to understand them in more detail and allow for the more computationally expensive models to take part.

  18. Use of RSM modeling for optimizing decolorization of simulated textile wastewater by Pseudomonas aeruginosa strain ZM130 capable of simultaneous removal of reactive dyes and hexavalent chromium.

    PubMed

    Maqbool, Zahid; Hussain, Sabir; Ahmad, Tanvir; Nadeem, Habibullah; Imran, Muhammad; Khalid, Azeem; Abid, Muhammad; Martin-Laurent, Fabrice

    2016-06-01

    Remediation of colored wastewater loaded with dyes and metal ions is a matter of interest nowadays. In this study, 220 bacteria isolated from textile wastewater were tested for their potential to decolorize each of the four reactive dyes (reactive red-120, reactive black-5, reactive yellow-2, and reactive orange-16) in the presence of a mixture of four different heavy metals (Cr, Zn, Pb, Cd) commonly found in textile effluents. Among the tested bacteria, the isolate ZM130 was found to be the most efficient in decolorizing reactive dyes in the presence of the mixture of heavy metals and was identified as Pseudomonas aeruginosa strain ZM130 by 16S rRNA gene analysis. The strain ZM130 was highly effective in simultaneously removing hexavalent chromium (25 mg L(-1)) and the azo dyes (100 mg L(-1)) from the simulated wastewater even in the presence of other three heavy metals (Zn, Pb, Cd). Simultaneous removal of chromium and azo dyes ranged as 76.6-98.7 % and 51.9-91.1 %, respectively, after 180 h incubation. On the basis of quadratic polynomial equation and response surfaces given by the response surface methodology (RSM), optimal salt content, pH, carbon co-substrate content, and level of multi-metal mixtures for decolorization of reactive red-120 in a simulated textile wastewater by the strain ZM130 were predicted to be 19.8, 7.8, and 6.33 g L(-1) and a multi-metal mixture (Cr 13.10 mg L(-1), Pb 26.21 mg L(-1), Cd 13.10 mg L(-1), Zn 26.21 mg L(-1)), respectively. Moreover, the strain ZM130 also exhibited laccase and nicotinamide adenine dinucleotide (reduced)-dichlorophenolindophenol reductase (NADH-DCIP reductase) activity during the decolorization of reactive red-120. However, the laccase activity was found to be maximum in the presence of 300 mg L(-1) of the dye as compared to other concentrations. Hence, the isolation of this strain might serve as a potential bio-resource required for developing the strategies aiming at bioremediation of the

  19. Centennial-to-millennial climate variability over the Great Plains in transient simulations of the Holocene with a coupled GCM

    NASA Astrophysics Data System (ADS)

    Wagner, S.; Schwalb, A.; Zorita, E.

    2010-12-01

    Two simulations with the coupled Atmosphere-Ocean general circulation model ECHO-G for the period 7,000 years BP until present are investigated related to climatic variability over the central Great Plains. The first simulation is driven with changes in orbital forcing, the second simulation with additional variable solar and greenhouse gas forcing. The simulations have not been forced with an acceleration technique in order to take into account ocean-atmosphere interactions on longer time scales. The solar forced simulation has been used to investigate connections between changes in solar activity and the North America summer monsoon. The composite pattern between zonal winds at 850 hPa and changes in solar activity clearly shows that during periods with increased solar activity the northward flow and hence the North American monsoon is increased. The correlation pattern between the Pacific Decadal Oscillation (PDO) and summer precipitation over the Great Plains show significant correlations from inter-annual to multi-decadal time scales. Oceanic fingerprints between precipitation over the Great Plains and the North Atlantic and North Pacific Ocean, respectively, show distinct differences between winter and summer season. During northern winter the well known tripole pattern over the North Atlantic Ocean is evident while over the northeastern Pacific a negative SST anomaly is evident. During northern summer, precipitation variability over the Great Plains is strongly connected with tropical Pacific SSTs related to an El-Nino pattern. Our results therefore suggest that changes in solar activity are linked via indirect atmosphere-ocean coupling to climate variability over the Great Plains on longer time scales, mostly pronounced during northern summer. These changes occur on top of internal climate variability and therefore can exert amplifying and/or dampening effects on precipitation dynamics over the North America Great Plains.

  20. Transient nucleation in condensed systems

    NASA Technical Reports Server (NTRS)

    Kelton, K. F.; Greer, A. L.; Thompson, C. V.

    1983-01-01

    Using classical nucleation theory we consider transient nucleation occurring in a one-component, condensed system under isothermal conditions. We obtain an exact closed-form expression for the time dependent cluster populations. In addition, a more versatile approach is developed: a numerical simulation technique which models directly the reactions by which clusters are produced. This simulation demonstrates the evolution of cluster populations and nucleation rate in the transient regime. Results from the simulation are verified by comparison with exact analytical solutions for the steady state. Experimental methods for measuring transient nucleation are assessed, and it is demonstrated that the observed behavior depends on the method used. The effect of preexisting cluster distributions is studied. Previous analytical and numerical treatments of transient nucleation are compared to the solutions obtained from the simulation. The simple expressions of Kashchiev are shown to give good descriptions of the nucleation behavior.

  1. AT123D: analytical transient one-, two-, and three-dimensional simulation of waste transport in the aquifer system

    SciTech Connect

    Yeh, G.T.

    1981-03-01

    A generalized analytical transient, one-, two-, and/or three-dimensional (AT123D) computer code is developed for estimating the transport of wastes in a groundwater aquifer system. It contains 450 options: 288 for the three-dimensional case, 72 for the two-dimensional case in the x-y plane, 73 for the two-dimensional case in the x-z plane, and 18 for the one-dimensional case in the longitudinal direction. These are the combinations of three types of wastes, eight sets of source configurations, three kinds of source releases, and four variations of the aquifer dimensions. Three types of the wastes are radioactive waste, chemicals, and heat. The eight types of source configurations are a point source, a line source parallel to the x-axis, a line source parallel to the y-axis, a line source parallel to the z-axis, an area source perpendicular to the x-axis, an area source perpendicular to the y-axis, an area source perpendicular to the z-axis, and a volume source. Three kinds of source releases are instantaneous, continuous, and finite duration releases. Four variations of the aquifer dimensions are finite depth and finite width, finite depth and infinite width, infinite depth and finite width, and infinite depth and infinite width. The mechanisms of transport included in the analysis are advection, hydrodynamic dispersion, adsorption, decay/degeneration, and waste losses to the atmosphere. Boundary conditions included Dirichlet, Neumann, mixed type, and/or radiation boundaries. Fifty sample cases are provided to illustrate the application of AT1230 to various situations.

  2. Numerical simulation of transient temperature profiles for canned apple puree in semi-rigid aluminum based packaging during pasteurization.

    PubMed

    Shafiekhani, Soraya; Zamindar, Nafiseh; Hojatoleslami, Mohammad; Toghraie, Davood

    2016-06-01

    Pasteurization of canned apple puree was simulated for a 3-D geometry in a semi-rigid aluminum based container which was heated from all sides at 378 K. The computational fluid dynamics code Ansys Fluent 14.0 was used and the governing equations for energy, momentum, and continuity were computed using a finite volume method. The food model was assumed to have temperature-dependent properties. To validate the simulation, the apple puree was pasteurized in a water cascading retort. The effect of the mesh structures was studied for the temperature profiles during thermal processing. The experimental temperature in the slowest heating zone in the container was compared with the temperature predicted by the model and the difference was not significant. The study also investigated the impact of head space (water-vapor) on heat transfer. PMID:27478233

  3. SUSPNDRS: a numerical simulation tool for the nonlinear transient analysis of cable support bridge structures, part 1: theoretical development

    SciTech Connect

    McCallen, D.; Astaneh-Asl, A.

    1997-06-01

    The work reprint on herein was aimed at developing methodologies and tools for efficient and accurate numerical simulation of the seismic response of suspension and cable-stayed structures. A special purpose finite element program has been constructed and the underlying theory and demonstration example problems are presented. A companion report [Ref 1] discusses the application of this technology for a major suspension bridge structure.

  4. Simulation of coupled bunch mode growth driven by a high-Q resonator: A transient response approach

    SciTech Connect

    Stahl, S.; Bogacz, S.A.

    1989-03-01

    In this article the use of a longitudinal phase-space tracking code, ESME, to simulate the growth of a coupled-bunch instability in the Fermilab Booster is examined. A description of the calculation of the resonant response is given, and results are presented for the growth of the coupled bunch instability in a ring in which all of the rf buckets are equally populated and in one in which several consecutive buckets are empty. 4 refs., 6 figs.

  5. The dynamical simulation of transient three-dimensional cryogenic liquid sloshing oscillations under low-gravity and microgravity

    NASA Astrophysics Data System (ADS)

    Chi, Yong Mann

    A numerical simulation model has been developed for the dynamical behavior of spacecraft propellant, both during the draining and the closing of the tank outlet at the onset of suction dip affected by the asymmetric combined gravity gradient and gravity jitter accelerations. In particular the effect of the surface tension of the fluids in the partially filled dewar (applicable to the Gravity Probe-B spacecraft dewar tank and fuel tanks for a liquid rocket) with rotation has been simulated and investigated. Two different cases of accelerations, one with gravity jitter dominated and the other equally weighted between gravity gradient and gravity jitter accelerations, are studied. In the development of this numerical simulation model, the NASA-VOF3D has been used as a supplement to the numerical program of this dissertation. The NASA-VOF3D code has been used for performing the three-dimensional incompressible flows with free surface. This is also used for controlling liquid sloshing inside the tank when the spacecraft is orbiting. To keep track of the location of the liquid, the fractional volume of fluid (VOF) technique was used. The VOF is based on the indicator function of the region occupied by the liquid with an Eulerian approach to solve the free surface phenomena between liquid and gas phases. For the calculation of surface tension force, the VOF model is also used. The newly developed simulation model is used to investigate the characteristics of liquid hydrogen draining in terms of the residual amount of trapped liquid at the onset of the suction dip and residual liquid volume at the time the dip of the liquid-vapor interface formed. This investigation simulates the characteristics of liquid oscillations due to liquid container outlet shut-off at the onset of suction dip. These phenomena checked how these mechanisms affected the excitation of slosh waves during the course of liquid draining and after shut-off tank outlet. In the present study, the dynamical

  6. Transient β-hairpin formation in α-synuclein monomer revealed by coarse-grained molecular dynamics simulation

    NASA Astrophysics Data System (ADS)

    Yu, Hang; Han, Wei; Ma, Wen; Schulten, Klaus

    2015-12-01

    Parkinson's disease, originating from the intrinsically disordered peptide α-synuclein, is a common neurodegenerative disorder that affects more than 5% of the population above age 85. It remains unclear how α-synuclein monomers undergo conformational changes leading to aggregation and formation of fibrils characteristic for the disease. In the present study, we perform molecular dynamics simulations (over 180 μs in aggregated time) using a hybrid-resolution model, Proteins with Atomic details in Coarse-grained Environment (PACE), to characterize in atomic detail structural ensembles of wild type and mutant monomeric α-synuclein in aqueous solution. The simulations reproduce structural properties of α-synuclein characterized in experiments, such as secondary structure content, long-range contacts, chemical shifts, and 3J(HNHCα)-coupling constants. Most notably, the simulations reveal that a short fragment encompassing region 38-53, adjacent to the non-amyloid-β component region, exhibits a high probability of forming a β-hairpin; this fragment, when isolated from the remainder of α-synuclein, fluctuates frequently into its β-hairpin conformation. Two disease-prone mutations, namely, A30P and A53T, significantly accelerate the formation of a β-hairpin in the stated fragment. We conclude that the formation of a β-hairpin in region 38-53 is a key event during α-synuclein aggregation. We predict further that the G47V mutation impedes the formation of a turn in the β-hairpin and slows down β-hairpin formation, thereby retarding α-synuclein aggregation.

  7. Transient β-hairpin formation in α-synuclein monomer revealed by coarse-grained molecular dynamics simulation

    SciTech Connect

    Yu, Hang; Ma, Wen; Han, Wei; Schulten, Klaus

    2015-12-28

    Parkinson’s disease, originating from the intrinsically disordered peptide α-synuclein, is a common neurodegenerative disorder that affects more than 5% of the population above age 85. It remains unclear how α-synuclein monomers undergo conformational changes leading to aggregation and formation of fibrils characteristic for the disease. In the present study, we perform molecular dynamics simulations (over 180 μs in aggregated time) using a hybrid-resolution model, Proteins with Atomic details in Coarse-grained Environment (PACE), to characterize in atomic detail structural ensembles of wild type and mutant monomeric α-synuclein in aqueous solution. The simulations reproduce structural properties of α-synuclein characterized in experiments, such as secondary structure content, long-range contacts, chemical shifts, and {sup 3}J(H{sub N}H{sub C{sub α}})-coupling constants. Most notably, the simulations reveal that a short fragment encompassing region 38-53, adjacent to the non-amyloid-β component region, exhibits a high probability of forming a β-hairpin; this fragment, when isolated from the remainder of α-synuclein, fluctuates frequently into its β-hairpin conformation. Two disease-prone mutations, namely, A30P and A53T, significantly accelerate the formation of a β-hairpin in the stated fragment. We conclude that the formation of a β-hairpin in region 38-53 is a key event during α-synuclein aggregation. We predict further that the G47V mutation impedes the formation of a turn in the β-hairpin and slows down β-hairpin formation, thereby retarding α-synuclein aggregation.

  8. Cement kiln dust (CKD)-filter sand permeable reactive barrier for the removal of Cu(II) and Zn(II) from simulated acidic groundwater.

    PubMed

    Sulaymon, Abbas H; Faisal, Ayad A H; Khaliefa, Qusey M

    2015-10-30

    The hydraulic conductivity and breakthrough curves of copper and zinc contaminants were measured in a set of continuous column experiments for 99 days using cement kiln dust (CKD)-filter sand as the permeable reactive barrier. The results of these experiments proved that the weight ratios of the cement kiln dust-filter sand (10:90 and 20:80) are adequate in preventing the loss of reactivity and hydraulic conductivity and, in turn, avoiding reduction in the groundwater flow. These results reveal a decrease in the hydraulic conductivity, which can be attributed to an accumulation of most of the quantity of the contaminant masses in the first sections of the column bed. Breakthrough curves for the description of the temporal contaminant transport within the barrier were found to be more representative by the Belter-Cussler-Hu and Yan models based on the coefficient of determination and Nash-Sutcliffe efficiency. The longevity of the barrier was simulated for the field scale, based on the laboratory column tests and the values verified that cement kiln dust can be effectively used in the future, as the reactive material in permeable reactive barrier technology. These results signify that the longevity of the barrier is directly proportional to its thickness and inversely to the percentage of the CKD used. PMID:25956647

  9. Numerical simulation of transient detonation structures in H2-O2 mixtures in smooth pipe bends

    SciTech Connect

    Deiterding, Ralf

    2007-01-01

    While the detailed structure of detonations in low-pressure hydrogen-oxygen mixtures with high argon dilution has been fairly well analyzed by means of numerical simulation for two-dimensional rectangular channels, open questions remain for three space dimensions and non-rectangular geometries. In the present paper, we simulate the transient structural evolution as Chapman-Jouguet detonation waves in a perfectly stirred 2 H2+O2+7 Ar mixture at initial pressure 10kPa and room temperature propagate through smooth two-dimensional pipeline bends. The pipes have the constant width 8cm and encompass initially five regular detonation cells. For an unchanged inner radius of 15cm, we consider the bending angles 15, 30, 45, and 60 degree. The computations employ detailed chemical kinetics with 9 thermally perfect species and have been carried out with a massively parallel high-resolution finite volume code with temporal and spatial dynamic mesh adaptation. While we observe only changes in the detonation cell size for 15 degree, a partial decoupling of shock and reaction front occurs in the expansion region for larger bend angles. For 45 and 60 degree, a violent transverse detonation wave reignites the failure region. It is found that the reignition wave itself exhibits an instationary triple point around which the maximal pressure and temperature levels of the entire configuration do occur.

  10. Assessment of RELAP5/MOD3.1 with the LSTF SB-SG-06 experiment simulating a steam generator tube rupture transient

    SciTech Connect

    Seul, K.W.; Bang, Y.S.; Lee, S.; Kim, H.J.

    1996-09-01

    The objective of the present work is to identify the predictability of RELAP5/MOD3.1 regarding thermal-hydraulic behavior during a steam generator tube rupture (SGTR). To evaluate the computed results, LSTF SB-SG-06 test data simulating the SGTR that occurred at the Mihama Unit 2 in 1991 are used. Also, some sensitivity studies of the code change in RELAP5, the break simulation model, and the break valve discharge coefficient are performed. The calculation results indicate that the RELAP5/MOD3.1 code predicted well the sequence of events and the major phenomena during the transient, such as the asymmetric loop behavior, reactor coolant system (RCS) cooldown and heat transfer by natural circulation, the primary and secondary system depressurization by the pressurizer auxiliary spray and the steam dump using the intact loop steam generator (SG) relief valve, and so on. However, there are some differences from the experimental data in the number of the relief valve cycling in the affected SG, and the flow regime of the hot leg with the pressurizer, and the break flow rates. Finally, the calculation also indicates that the coolant in the core could remain in a subcooled state as a result of the heat transfer caused by the natural circulation flow even if the reactor coolant pumps (RCPs) turned off and that the affected SG could be properly isolated to minimize the radiological release after the SGTR.

  11. Modeling and simulation of the transient response of temperature and relative humidity sensors with and without protective housing.

    PubMed

    Rocha, Keller Sullivan Oliveira; Martins, José Helvecio; Martins, Marcio Arêdes; Tinôco, Ilda de Fátima Ferreira; Saraz, Jairo Alexander Osorio; Lacerda Filho, Adílio Flauzino; Fernandes, Luiz Henrique Martins

    2014-01-01

    Based on the necessity for enclosure protection of temperature and relative humidity sensors installed in a hostile environment, a wind tunnel was used to quantify the time that the sensors take to reach equilibrium in the environmental conditions to which they are exposed. Two treatments were used: (1) sensors with polyvinyl chloride (PVC) enclosure protection, and (2) sensors with no enclosure protection. The primary objective of this study was to develop and validate a 3-D computational fluid dynamics (CFD) model for analyzing the temperature and relative humidity distribution in a wind tunnel using sensors with PVC enclosure protection and sensors with no enclosure protection. A CFD simulation model was developed to describe the temperature distribution and the physics of mass transfer related to the airflow relative humidity. The first results demonstrate the applicability of the simulation. For verification, a sensor device was successfully assembled and tested in an environment that was optimized to ensure fast change conditions. The quantification setup presented in this paper is thus considered to be adequate for testing different materials and morphologies for enclosure protection. The results show that the boundary layer flow regime has a significant impact on the heat flux distribution. The results indicate that the CFD technique is a powerful tool which provides a detailed description of the flow and temperature fields as well as the time that the relative humidity takes to reach equilibrium with the environment in which the sensors are inserted. PMID:24851994

  12. Modeling and Simulation of the Transient Response of Temperature and Relative Humidity Sensors with and without Protective Housing

    PubMed Central

    Rocha, Keller Sullivan Oliveira; Martins, José Helvecio; Martins, Marcio Arêdes; Ferreira Tinôco, Ilda de Fátima; Saraz, Jairo Alexander Osorio; Filho, Adílio Flauzino Lacerda; Fernandes, Luiz Henrique Martins

    2014-01-01

    Based on the necessity for enclosure protection of temperature and relative humidity sensors installed in a hostile environment, a wind tunnel was used to quantify the time that the sensors take to reach equilibrium in the environmental conditions to which they are exposed. Two treatments were used: (1) sensors with polyvinyl chloride (PVC) enclosure protection, and (2) sensors with no enclosure protection. The primary objective of this study was to develop and validate a 3-D computational fluid dynamics (CFD) model for analyzing the temperature and relative humidity distribution in a wind tunnel using sensors with PVC enclosure protection and sensors with no enclosure protection. A CFD simulation model was developed to describe the temperature distribution and the physics of mass transfer related to the airflow relative humidity. The first results demonstrate the applicability of the simulation. For verification, a sensor device was successfully assembled and tested in an environment that was optimized to ensure fast change conditions. The quantification setup presented in this paper is thus considered to be adequate for testing different materials and morphologies for enclosure protection. The results show that the boundary layer flow regime has a significant impact on the heat flux distribution. The results indicate that the CFD technique is a powerful tool which provides a detailed description of the flow and temperature fields as well as the time that the relative humidity takes to reach equilibrium with the environment in which the sensors are inserted. PMID:24851994

  13. Simulation experiment of interaction of plasma facing materials and transient heat loads in ITER divertor by use of magnetized coaxial plasma gun

    NASA Astrophysics Data System (ADS)

    Nakatsuka, M.; Ando, K.; Higashi, T.; Kikuchi, Y.; Fukumoto, N.; Nagata, M.

    2009-11-01

    Interaction of plasma facing materials and transient head loads such as type I ELMs is one of the critical issues in ITER divertor. The heat load to the ITER divertor during type I ELMs is estimated to be 0.5-3 MJ/m^2 with a pulse length of 0.1-0.5 ms. We have developed a magnetized coaxial plasma gun (MCPG) for the simulation experiment of transient heat load during type I ELMs in ITER divertor. The MCPG has inner and outer electrodes made of stainless steel 304. In addition, the inner electrode is covered with molybdenum so as to suppress the release of impurities from the electrode during the discharge. The diameters of inner and outer electrodes are 0.06 m and 0.14 m, respectively. The power supply for the MCPG is a capacitor bank (7 kV, 1 mF, 25 kJ). The plasma velocity estimated by the time of flight measurement of the magnetic fields was about 50 km/s, corresponding to the ion energy of 15 eV (H) or 30 eV (D). The absorbed energy density of the plasma stream was measured a calorimeter made of graphite. It was found that the absorbed energy density was 0.9 MJ/m^2 with a pulse width of 0.5 ms at the distance of 100 mm from the inner electrode. In the conference, experimental results of plasma exposure on the plasma facing materials in ITER divertor will be shown.

  14. The LOFAR Transients Pipeline

    NASA Astrophysics Data System (ADS)

    Swinbank, John D.; Staley, Tim D.; Molenaar, Gijs J.; Rol, Evert; Rowlinson, Antonia; Scheers, Bart; Spreeuw, Hanno; Bell, Martin E.; Broderick, Jess W.; Carbone, Dario; Garsden, Hugh; van der Horst, Alexander J.; Law, Casey J.; Wise, Michael; Breton, Rene P.; Cendes, Yvette; Corbel, Stéphane; Eislöffel, Jochen; Falcke, Heino; Fender, Rob; Grießmeier, Jean-Mathias; Hessels, Jason W. T.; Stappers, Benjamin W.; Stewart, Adam J.; Wijers, Ralph A. M. J.; Wijnands, Rudy; Zarka, Philippe

    2015-06-01

    Current and future astronomical survey facilities provide a remarkably rich opportunity for transient astronomy, combining unprecedented fields of view with high sensitivity and the ability to access previously unexplored wavelength regimes. This is particularly true of LOFAR, a recently-commissioned, low-frequency radio interferometer, based in the Netherlands and with stations across Europe. The identification of and response to transients is one of LOFAR's key science goals. However, the large data volumes which LOFAR produces, combined with the scientific requirement for rapid response, make automation essential. To support this, we have developed the LOFAR Transients Pipeline, or TraP. The TraP ingests multi-frequency image data from LOFAR or other instruments and searches it for transients and variables, providing automatic alerts of significant detections and populating a lightcurve database for further analysis by astronomers. Here, we discuss the scientific goals of the TraP and how it has been designed to meet them. We describe its implementation, including both the algorithms adopted to maximize performance as well as the development methodology used to ensure it is robust and reliable, particularly in the presence of artefacts typical of radio astronomy imaging. Finally, we report on a series of tests of the pipeline carried out using simulated LOFAR observations with a known population of transients.

  15. User's Guide of TOUGH2-EGS. A Coupled Geomechanical and Reactive Geochemical Simulator for Fluid and Heat Flow in Enhanced Geothermal Systems Version 1.0

    SciTech Connect

    Fakcharoenphol, Perapon; Xiong, Yi; Hu, Litang; Winterfeld, Philip H.; Xu, Tianfu; Wu, Yu-Shu

    2013-05-01

    TOUGH2-EGS is a numerical simulation program coupling geomechanics and chemical reactions for fluid and heat flows in porous media and fractured reservoirs of enhanced geothermal systems. The simulator includes the fully-coupled geomechanical (THM) module, the fully-coupled geochemical (THC) module, and the sequentially coupled reactive geochemistry (THMC) module. The fully-coupled flow-geomechanics model is developed from the linear elastic theory for the thermo-poro-elastic system and is formulated with the mean normal stress as well as pore pressure and temperature. The chemical reaction is sequentially coupled after solution of flow equations, which provides the flow velocity and phase saturation for the solute transport calculation at each time step. In addition, reservoir rock properties, such as porosity and permeability, are subjected to change due to rock deformation and chemical reactions. The relationships between rock properties and geomechanical and chemical effects from poro-elasticity theories and empirical correlations are incorporated into the simulator. This report provides the user with detailed information on both mathematical models and instructions for using TOUGH2-EGS for THM, THC or THMC simulations. The mathematical models include the fluid and heat flow equations, geomechanical equation, reactive geochemistry equations, and discretization methods. Although TOUGH2-EGS has the capability for simulating fluid and heat flows coupled with both geomechanical and chemical effects, it is up to the users to select the specific coupling process, such as THM, THC, or THMC in a simulation. There are several example problems illustrating the applications of this program. These example problems are described in details and their input data are presented. The results demonstrate that this program can be used for field-scale geothermal reservoir simulation with fluid and heat flow, geomechanical effect, and chemical reaction in porous and fractured media.

  16. Do we really need a large number of particles to simulate bimolecular reactive transport with random walk methods? A kernel density estimation approach

    NASA Astrophysics Data System (ADS)

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

    2015-12-01

    Random walk particle tracking methods are a computationally efficient family of methods to solve reactive transport problems. While the number of particles in most realistic applications is in the order of 106-109, the number of reactive molecules even in diluted systems might be in the order of fractions of the Avogadro number. Thus, each particle actually represents a group of potentially reactive molecules. The use of a low number of particles may result not only in loss of accuracy, but also may lead to an improper reproduction of the mixing process, limited by diffusion. Recent works have used this effect as a proxy to model incomplete mixing in porous media. In this work, we propose using a Kernel Density Estimation (KDE) of the concentrations that allows getting the expected results for a well-mixed solution with a limited number of particles. The idea consists of treating each particle as a sample drawn from the pool of molecules that it represents; this way, the actual location of a tracked particle is seen as a sample drawn from the density function of the location of molecules represented by that given particle, rigorously represented by a kernel density function. The probability of reaction can be obtained by combining the kernels associated to two potentially reactive particles. We demonstrate that the observed deviation in the reaction vs time curves in numerical experiments reported in the literature could be attributed to the statistical method used to reconstruct concentrations (fixed particle support) from discrete particle distributions, and not to the occurrence of true incomplete mixing. We further explore the evolution of the kernel size with time, linking it to the diffusion process. Our results show that KDEs are powerful tools to improve computational efficiency and robustness in reactive transport simulations, and indicates that incomplete mixing in diluted systems should be modeled based on alternative mechanistic models and not on a

  17. Global approach for transient shear wave inversion based on the adjoint method: a comprehensive 2D simulation study.

    PubMed

    Arnal, B; Pinton, G; Garapon, P; Pernot, M; Fink, M; Tanter, M

    2013-10-01

    Shear wave imaging (SWI) maps soft tissue elasticity by measuring shear wave propagation with ultrafast ultrasound acquisitions (10 000 frames s(-1)). This spatiotemporal data can be used as an input for an inverse problem that determines a shear modulus map. Common inversion methods are local: the shear modulus at each point is calculated based on the values of its neighbour (e.g. time-of-flight, wave equation inversion). However, these approaches are sensitive to the information loss such as noise or the lack of the backscattered signal. In this paper, we evaluate the benefits of a global approach for elasticity inversion using a least-squares formulation, which is derived from full waveform inversion in geophysics known as the adjoint method. We simulate an acoustic waveform in a medium with a soft and a hard lesion. For this initial application, full elastic propagation and viscosity are ignored. We demonstrate that the reconstruction of the shear modulus map is robust with a non-uniform background or in the presence of noise with regularization. Compared to regular local inversions, the global approach leads to an increase of contrast (∼+3 dB) and a decrease of the quantification error (∼+2%). We demonstrate that the inversion is reliable in the case when there is no signal measured within the inclusions like hypoechoic lesions which could have an impact on medical diagnosis. PMID:24018867

  18. Stochastic simulation of fission product activity in primary coolant due to fuel rod failures in typical PWRs under power transients

    NASA Astrophysics Data System (ADS)

    Javed Iqbal, M.; Mirza, Nasir M.; Mirza, Sikander M.

    2008-01-01

    During normal operation of PWRs, routine fuel rods failures result in release of radioactive fission products (RFPs) in the primary coolant of PWRs. In this work, a stochastic model has been developed for simulation of failure time sequences and release rates for the estimation of fission product activity in primary coolant of a typical PWR under power perturbations. In the first part, a stochastic approach is developed, based on generation of fuel failure event sequences by sampling the time dependent intensity functions. Then a three-stage model based deterministic methodology of the FPCART code has been extended to include failure sequences and random release rates in a computer code FPCART-ST, which uses state-of-the-art LEOPARD and ODMUG codes as its subroutines. The value of the 131I activity in primary coolant predicted by FPCART-ST code has been found in good agreement with the corresponding values measured at ANGRA-1 nuclear power plant. The predictions of FPCART-ST code with constant release option have also been found to have good agreement with corresponding experimental values for time dependent 135I, 135Xe and 89Kr concentrations in primary coolant measured during EDITHMOX-1 experiments.

  19. Transient climate simulation from the Maunder Minimum to present day using prescribed changes in GHG, total/spectral solar irradiance and ozone

    NASA Astrophysics Data System (ADS)

    Spangehl, Thomas; Cubasch, Ulrich; Schimanke, Semjon

    A fully coupled AO-GCM including representation of the middle atmosphere is used for tran-sient simulation of climate from 1630 to 2000 AD. For better representation of changes in the UV/visible part of the solar spectrum an improved short-wave radiation scheme is implemented. The model is driven by changes in GHG concentrations, solar activity and volcanic eruptions. Solar variability is introduced via changes in total/spectral solar irradiance (TSI/SSI) and pre-scribed changes in stratospheric ozone. The secular trend in TSI is in the range of 0.1 percent increase from Maunder Minimum to present-day. Volcanic eruptions are represented via abrupt reduction in TSI. With the applied forcings the model does not simulate a clear reduction of the annual Northern Hemisphere (NH) mean near surface temperature during Maunder Minimum. By contrast the Dalton Minimum is characterized by distinct cooling and there is a significant raise of NH mean near surface temperature until the end of the 20th century. Focusing on the North Atlantic/European region the winter mean near surface temperature change pat-tern from Late Maunder Minimum (1675-1715) to present-day (1960-1990) reveals maximum warming over north-eastern Europe and cooling over the western North Atlantic with maxi-mum cooling west of Greenland. These changes can partly be explained by a shift of the NAO towards a more positive phase. The simulated changes in tropospheric circulation are discussed with special emphasize on the role of the solar forcing. Besides the stratospheric solar forcing which may affect NAO variability via downward propagation of the solar signal from the strato-sphere to the troposphere the magnitude of the secular trend in TSI might play a role. For the period from Maunder Minimum to present-day the simulation shows less near surface temper-ature increase especially over arctic regions when compared to simulations performed with the same model including the standard radiation scheme but

  20. A Transient Numerical Simulation of Perched Ground-Water Flow at the Test Reactor Area, Idaho National Engineering and Environmental Laboratory, Idaho, 1952-94

    SciTech Connect

    B. R. Orr

    1999-11-01

    Studies of flow through the unsaturated zone and perched ground-water zones above the Snake River Plain aquifer are part of the overall assessment of ground-water flow and determination of the fate and transport of contaminants in the subsurface at the Idaho National Engineering and Environmental Laboratory (INEEL). These studies include definition of the hydrologic controls on the formation of perched ground-water zones and description of the transport and fate of wastewater constituents as they moved through the unsaturated zone. The definition of hydrologic controls requires stratigraphic correlation of basalt flows and sedimentary interbeds within the saturated zone, analysis of hydraulic properties of unsaturated-zone rocks, numerical modeling of the formation of perched ground-water zones, and batch and column experiments to determine rock-water geochemical processes. This report describes the development of a transient numerical simulation that was used to evaluate a conceptual model of flow through perched ground-water zones beneath wastewater infiltration ponds at the Test Reactor Area (TRA).

  1. Assessment of RELAP5/MOD3 with the LOFT L9-1/L3-3 experiment simulating an anticipated transient with multiple failures

    SciTech Connect

    Bang, Y.S.; Seul, K.W.; Kim, H.J.

    1994-02-01

    The RELAP5/MOD3 5m5 code is assessed using the L9-1/L3-3 test carried out in the LOFT facility, a 1/60-scaled experimental reactor, simulating a loss of feedwater accident with multiple failures and the sequentially-induced small break loss-of-coolant accident. The code predictability is evaluated for the four separated sub-periods with respect to the system response; initial heatup phase, spray and power operated relief valve (PORV) cycling phase, blowdown phase and recovery phase. Based on the comparisons of the results from the calculation with the experiment data, it is shown that the overall thermal-hydraulic behavior important to the scenario such as a heat removal between the primary side and the secondary side and a system depressurization can be well-predicted and that the code could be applied to the full-scale nuclear power plant for an anticipated transient with multiple failures within a reasonable accuracy. The minor discrepancies between the prediction and the experiment are identified in reactor scram time, post-scram behavior in the initial heatup phase, excessive heatup rate in the cycling phase, insufficient energy convected out the PORV under the hot leg stratified condition in the saturated blowdown phase and void distribution in secondary side in the recovery phase. This may come from the code uncertainties in predicting the spray mass flow rate, the associated condensation in pressurizer and junction fluid density under stratified condition.

  2. The background rate of false positives: Combining simulations of gravitational wave events with an unsupervised algorithm for transient identification in crowded image-subtracted data

    NASA Astrophysics Data System (ADS)

    Ackley, Kendall; Eikenberry, Stephen; Klimenko, Sergey; LIGO Collaboration

    2016-03-01

    We are now entering the era of multimessenger gravitational wave (GW) astronomy with the completion of the first observing run of Advanced LIGO. Multiwavelength electromagnetic (EM) emission is expected to accompany gravitational radiation from compact object binary mergers, such as those between neutron stars and stellar-mass black holes, where Advanced LIGO is most sensitive to their detection. Attempting to perform EM follow-up over the 10-100s deg2 error regions will be faced with many challenges, including the identification and removal of O (105) false positive transients that appear as a commotion of background events and as image artifacts in crowded image-subtracted fields. We present an update to our automated unsupervised algorithm including how our pipeline uses the existing coherent WaveBurst pipeline in an attempt to develop optimized EM follow-up schema. Our end-to-end pipeline combines simulated GW events with actual observational data from a number of ground-based optical observatories, including PTF, ROTSE, and DECam. Our performance is reported both in terms of the number of coincident false positives as well as the efficiency of recovery.

  3. Plant data comparisons for Comanche Peak 50% load rejection transient

    SciTech Connect

    Boatwright, W.J.; Choe, W.G.; Hiltbrand, D.W.; Devore, C.V.

    1994-12-31

    The RETRAN-02 codes is used for the transient and accident analysis. Benchmarks have been performed in order to qualify the Comanche Pear Steam electric station (CPSES) RETRAN-02 model, particularly the protection and control systems , reactivity feedback, noding, and primary-to-secondary heat transfer modeling. The 50% load rejection test was performed as part of the initial start-up test sequence for CPSES-1. The results of this analysis demonstrate that the RETRAN-02 model of CPSES-1 allows for quite good predictions of (1) the primary-to-secondary heat transfer rate; (2) the core power response, including the reactivity feedback effects due to changes in moderator and fuel temperatures and control rod position; and (3) the rod control model, which correctly simulates actual plant response in which the control rods are inserted and withdrawn in response to temperature and power error signals.

  4. Selective removal and recovery of Black B reactive dye from simulated textile wastewater using the supported liquid membrane process.

    PubMed

    Harruddin, Norlisa; Othman, Norasikin; Ee Sin, Andeline Lim; Raja Sulaiman, Raja Norimie

    2015-01-01

    Effluent containing colour/dyes, especially reactive dyes, becomes a great concern of wastewater treatment because it is toxic to human life and aquatic life. In this study, reactive dye of Black B was separated using the supported liquid membrane process. Commercial polypropylene membrane was used as a support of the kerosene-tridodecylamine liquid membrane. Several parameters were tested and the result showed that almost 100% of 70 ppm Black B was removed and 99% of 70 ppm Black B was recovered at pH 2 of the feed phase containing 0.00001 M Na2SiO3, flow rate of 150 ml/min and 0.2 M NaOH. The membrane support also remained stable for up to 36 hours under an optimum condition. PMID:25514128

  5. Reactive molecular dynamics simulation on the disintegration of Kapton, POSS polyimide, amorphous silica, and teflon during atomic oxygen impact using the ReaxFF reactive force-field method.

    PubMed

    Rahnamoun, A; van Duin, A C T

    2014-04-17

    Atomic oxygen (AO) is the most abundant element in the low Earth orbit (LEO). It is the result of the dissociation of molecular oxygen by ultraviolet radiation from the sun. In the LEO, it collides with the materials used on spacecraft surfaces and causes degradation of these materials. The degradation of the materials on the surface of spacecrafts at LEO has been a significant problem for a long time. Kapton polyimide, polyhedral oligomeric silsesquioxane (POSS), silica, and Teflon are the materials extensively used in spacecraft industry, and like many other materials used in spacecraft industry, AO collision degradation is an important issue in their applications on spacecrafts. To investigate the surface chemistry of these materials in exposure to space AO, a computational chemical evaluation of the Kapton polyimide, POSS, amorphous silica, and Teflon was performed in separate simulations under similar conditions. For performing these simulations, the ReaxFF reactive force-field program was used, which provides the computational speed required to perform molecular dynamics (MD) simulations on system sizes sufficiently large to describe the full chemistry of the reactions. Using these simulations, the effects of AO impact on different materials and the role of impact energies, the content of material, and temperature of material on the behavior of the materials are studi