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Sample records for reactivity transients simulation

  1. Reactivity Initiated Accident Simulation to Inform Transient Testing of Candidate Advanced Cladding

    SciTech Connect

    Brown, Nicholas R; Wysocki, Aaron J; Terrani, Kurt A

    2016-01-01

    Abstract. Advanced cladding materials with potentially enhanced accident tolerance will yield different light water reactor performance and safety characteristics than the present zirconium-based cladding alloys. These differences are due to different cladding material properties and responses to the transient, and to some extent, reactor physics, thermal, and hydraulic characteristics. Some of the differences in reactors physics characteristics will be driven by the fundamental properties (e.g., absorption in iron for an iron-based cladding) and others will be driven by design modifications necessitated by the candidate cladding materials (e.g., a larger fuel pellet to compensate for parasitic absorption). Potential changes in thermal hydraulic limits after transition from the current zirconium-based cladding to the advanced materials will also affect the transient response of the integral fuel. This paper leverages three-dimensional reactor core simulation capabilities to inform on appropriate experimental test conditions for candidate advanced cladding materials in a control rod ejection event. These test conditions are using three-dimensional nodal kinetics simulations of a reactivity initiated accident (RIA) in a representative state-of-the-art pressurized water reactor with both nuclear-grade iron-chromium-aluminum (FeCrAl) and silicon carbide based (SiC-SiC) cladding materials. The effort yields boundary conditions for experimental mechanical tests, specifically peak cladding strain during the power pulse following the rod ejection. The impact of candidate cladding materials on the reactor kinetics behavior of RIA progression versus reference zirconium cladding is predominantly due to differences in: (1) fuel mass/volume/specific power density, (2) spectral effects due to parasitic neutron absorption, (3) control rod worth due to hardened (or softened) spectrum, and (4) initial conditions due to power peaking and neutron transport cross sections in the

  2. 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.

  3. Reactivity Transients in Nuclear Research Reactors

    SciTech Connect

    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.

  4. Nonlinear transient simulation of transformers

    SciTech Connect

    Pierrat, L.; Tran-Quoc, T. |; Montmeat, A.

    1995-12-31

    In this paper, a nonlinear model of transformer which takes into account both the saturation and the hysteresis is proposed. In order to simulate transient phenomena in transformers, a system of equations is presented. The digital simulation of the energization and de-energization of a three-phase distribution transformer is studied. Ferroresonant phenomena in iron core transformers supplied through capacitive links are presented. Finally, the influence of MOV arresters on overvoltage reduction is investigated.

  5. Advanced Rotordynamic Nonlinear Transient Simulation

    NASA Technical Reports Server (NTRS)

    Becht, D. G.

    1986-01-01

    Advanced rotordynamic nonlinear transient-simulation program, TRANSIM, developed to predict response of high-performance rotating machinery to variety of forcing functions. Works by modal superposition of rotor and casing subsystems. Transient response of system calculated by numerical integration of equations of motion, performed in modal coordinates. Resulting data transformed back into physical coordinates as required to determine user-requested loads and accelerations as function of time. Used to analyze Space Shuttle main engine high-pressure fuel turbopump. TRANSIM written in FORTRAN 77.

  6. Numerical Simulation of Heliospheric Transients Approaching Geospace

    DTIC Science & Technology

    2009-12-01

    12/15/08 – 12/14/09 Numerical Simulation of Heliospheric Transients Approaching Geospace Report by Dusan Odstrcil, University of Colorado...simulations of heliospheric transients approaching geospace . The project was supervised by Dr. Dusan Odstrcil at the University of Colorado (CU...plays a key role in the prediction accuracy of heliospheric transients approaching geospace . This report presents main results achieved within the

  7. Transient transport of reactive and non-reactive solutes in groundwater

    NASA Astrophysics Data System (ADS)

    Fares, Y. R.; Giacobbe, D.

    2004-06-01

    A numerical model capable of predicting the transient changes in concentration levels of a solute along a homogeneous aquifer system is presented. The advection-dispersion equation (ADE) is utilised in predicting the concentration levels for cases of continuous and instantaneous release modes. The Crank-Nicholson equation is employed in the presented finite difference model. The numerical calculations are carried out using the implicit Gauss-Seidel method with over- and under-relaxation coefficients depending on the state of convergence. The correction terms resulting from the removal of zero- and first-order truncation errors in the ADE with a reaction term have significantly improved the performance of the numerical scheme. Comparisons between the numerically predicted concentrations with analytical and measured values were carried out for cases of non-reactive (tracer) and reactive (organic) solutes with continuous injection in homogeneous isotropic soils. The overshooting problems experienced in the numerical calculations are minimised by refining the finite grid size. The analysis of results has shown that the model can produce reliable simulations for cases of non-reactive solutes. While for the case of solutes undergoing adsorption, accurate concentrations can be predicted by adjusting the influent pore water velocity through the use of a retardation factor, which is suitable for aquifers with low organic carbon content and undergoing hydrophobic partitioning.

  8. 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)

  9. Feedback simulation of ramped power transients using transfer functions

    SciTech Connect

    Grimm, K.N.; Meneghetti, D.

    1986-01-01

    The dynamic simulation of reactor transients is important in determining the feedback and temperature responses of various subassembly components. One method of determining component feedbacks (or associated temperature increments) is by using the feedback reactivity transfer functions of the system. For any variation of power with time the component feedback reactivity responses are then obtained by the convolutions of the feedback reactivity transfer functions and the fractional change in system power. (The nodal feedback reactivity transfer functions for the system were obtained, using the EROS computer code, from nodal feedback responses for a step change in power.) This paper discusses the application of these transfer functions in calculating nodal feedback reactivities in the experimental breeder reactor-II (EBR-II) reactor assuming a fractional power shape that can be defined by a series of ramp inputs. For a comparison, these transfer-function calculated nodal reactivities are compared with nodal reactivities calculated using the EROS kinetics code assuming an input reactivity which gives the described ramp power shape.

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. Zero-gravity transient thermal mixing simulation

    NASA Technical Reports Server (NTRS)

    Lands, J. F., Jr.; Ried, R. C., Jr.

    1971-01-01

    The experimental program described is an outgrowth of independent investigations into alternate redesign concepts for the Apollo SM cryogenic oxygen storage system. The experiments were continued, after the redesign was established, to provide physical insight into transient thermal mixing in zero-gravity and to aid in the characterization of the system performance in flight. Zero-gravity heat transfer and fluid mixing were simulated experimentally through an analogy between unsteady heat conduction and species diffusion. To further support numerical analyses of the cryogenic oxygen storage system, the experimental investigation was extended to include a cubical tank geometry, representative of existing numerical models. In general, the transient flow patterns in the cubical tank are far more complex than those of the spherical tank and the extent of fluid mixing is significantly greater but less repeatable.

  15. 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.

  16. Photovoltaic-electrolyzer system transient simulation results

    SciTech Connect

    Leigh, R.W.; Metz, P.D.; Michalek, K.

    1986-05-01

    Brookhaven National Laboratory has developed a Hydrogen Technology Evaluation Center to illustrate advanced hydrogen technology. The first phase of this effort investigated the use of solar energy to produce hydrogen from water via photovoltaic-powered electrolysis. A coordinated program of system testing, computer simulation, and economic analysis has been adopted to characterize and optimize the photovoltaic-electrolyzer system. This paper presents the initial transient simulation results. Innovative features of the modeling include the use of real weather data, detailed hourly modeling of thermal characteristics of the PV array and of system control strategies, and examination of systems over a wide range of power and voltage ratings. The transient simulation system TRNSYS was used, incorporating existing, modified or new component subroutines as required. For directly coupled systems, the authors found the PV array voltage which maximizes hydrogen production to be quite near the nominal electrolyzer voltage for a wide range of PV array powers. The array voltage which maximizes excess electricity production is slightly higher. The use of an ideal (100 percent efficient) maximum power tracking system provides only a six percent increase in annual hydrogen production. An examination of the effect of the PV array tilt indicates, as expected, that annual hydrogen production is insensitive to tilt angle within +-20 deg of latitude. Summer production greatly exceeds winter generation. Tilting the array, even to 90 deg, produces no significant increase in winter hydrogen production.

  17. Photovoltaic-electrolyzer system transient simulation results

    SciTech Connect

    Leigh, R.W.; Metz, P.D.; Michalek, K.

    1983-12-01

    Brookhaven National Laboratory is developing an integrated test bed to illustrate advanced hydrogen technology. The first phase of this effort will investigate the use of solar energy to produce hydrogen from water via photovoltaic-powered electrolysis. A coordinated program of system testing, computer simulation, and economic analysis has been adopted to characterize and optimize the photovoltaic-electrolyzer system. This paper presents the initial transient simulation results. Innovative features of the modeling include the use of real weather data, detailed hourly modeling of the thermal characteristics of the PV array and of system control strategies, and examination of systems over a wide range of power and voltage ratings. The transient simulation system TRNSYS was used, incorporating existing, modified or new component subroutines as required. For directly coupled systems, we found the PV array voltage which maximizes hydrogen production to be quite near the nominal electrolyzer voltage for a wide range of PV array powers. The array voltage which maximizes excess electricity production is slightly higher. The use of an ideal (100% efficient) maximum power tracking system provides only a six percent increase in annual hydrogen production. An examination of the effect of PV array tilt indicates, as expected, that annual hydrogen production is insensitive to tilt angle within +- 20/sup 0/ of latitude. Summer production greatly exceeds winter generation. Tilting the array, even to 90/sup 0/, produces no significant increase in winter hydrogen production.

  18. 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.

  19. 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.

  20. 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.

  1. Simulated transient behavior of HT9 cladding

    SciTech Connect

    Cannon, N.S.; Huang, F.H.; Hamilton, M.L.

    1988-09-01

    Simulated transient tests were performed on sections of HT9 fast- reactor fuel pin cladding irradiated to a fast fluence of nearly 16 /times/ 10/sup 22/ n/cm/sup 2/ at temperatures ranging from 370 to 620/degree/C. After removing fuel, these specimens were internally pressurized and heated at one of several constant rates (0.56, 5.6, or 110/degree/C/s) until specimen failure occurred. A slight reduction of strength was observed in irradiated cladding, particularly at 110/degree/C/s, when compared with transient results from unirradiated HT9 control specimens; however, this strength reduction did not correlate with either fluence or irradiation temperature. A small reduction of ductility was also observed for irradiated cladding failing at temperatures above 800/degree/C at the lower heating rates (0.56 or 5.6/degree/C/s); irradiated cladding was generally more ductile at 110/degree/C/s than unirradiated HT9 cladding. The HT9 cladding results were compared with similar transient data obtained previously from 20% Cold-Worked Type 316 Stainless Steel (316 SS) cladding. In the unirradiated state, this austenitic cladding is stronger and less ductile than HT9 cladding. However, the 316 SS cladding undergoes a significant loss of strength and ductility during irradiation when in contact with oxide fuel, by a mechanism labeled the fuel adjacency effect (FAE). The FAE is believed to be liquid metal embrittlement from fission products. The HT9 fuel pin cladding remained as strong or stronger than the 316 SS cladding when irradiated in contact with fuel, showing no evidence of the FAE up to the high fluences reported here. The ductility of the irradiated HT9 fuel pin cladding remained significantly greater than that of irradiated 316 SS cladding. 14 refs., 11 figs., 1 tab.

  2. 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.

  3. 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.

  4. Transient Heat Conduction Simulation around Microprocessor Die

    NASA Astrophysics Data System (ADS)

    Nishi, Koji

    This paper explains about fundamental formula of calculating power consumption of CMOS (Complementary Metal-Oxide-Semiconductor) devices and its voltage and temperature dependency, then introduces equation for estimating power consumption of the microprocessor for notebook PC (Personal Computer). The equation is applied to heat conduction simulation with simplified thermal model and evaluates in sub-millisecond time step calculation. In addition, the microprocessor has two major heat conduction paths; one is from the top of the silicon die via thermal solution and the other is from package substrate and pins via PGA (Pin Grid Array) socket. Even though the dominant factor of heat conduction is the former path, the latter path - from package substrate and pins - plays an important role in transient heat conduction behavior. Therefore, this paper tries to focus the path from package substrate and pins, and to investigate more accurate method of estimating heat conduction paths of the microprocessor. Also, cooling performance expression of heatsink fan is one of key points to assure result with practical accuracy, while finer expression requires more computation resources which results in longer computation time. Then, this paper discusses the expression to minimize computation workload with a practical accuracy of the result.

  5. 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.

  6. Heinrich events modeled in transient glacial simulations

    NASA Astrophysics Data System (ADS)

    Ziemen, Florian; Kapsch, Marie; Mikolajewicz, Uwe

    2017-04-01

    Heinrich events are among the most prominent events of climate variability recorded in proxies across the northern hemisphere. They are the archetype of ice sheet — climate interactions on millennial time scales. Nevertheless, the exact mechanisms that cause Heinrich events are still under debate, and their climatic consequences are far from being fully understood. We address open questions by studying Heinrich events in a coupled ice sheet model (ISM) atmosphere-ocean-vegetation general circulation model (AOVGCM) framework, where this variability occurs as part of the model generated internal variability. The framework consists of a northern hemisphere setup of the modified Parallel Ice Sheet Model (mPISM) coupled to the global AOVGCM ECHAM5/MPIOM/LPJ. The simulations were performed fully coupled and with transient orbital and greenhouse gas forcing. They span from several millennia before the last glacial maximum into the deglaciation. To make these long simulations feasible, the atmosphere is accelerated by a factor of 10 relative to the other model components using a periodical-synchronous coupling technique. To disentangle effects of the Heinrich events and the deglaciation, we focus on the events occurring before the deglaciation. The modeled Heinrich events show a peak ice discharge of about 0.05 Sv and raise the sea level by 2.3 m on average. The resulting surface water freshening reduces the Atlantic meridional overturning circulation and ocean heat release. The reduction in ocean heat release causes a sub-surface warming and decreases the air temperature and precipitation regionally and downstream into Eurasia. The surface elevation decrease of the ice sheet enhances moisture transport onto the ice sheet and thus increases precipitation over the Hudson Bay area, thereby accelerating the recovery after an event.

  7. 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.

  8. Exploring the Transient Sky: from Surveys to Simulations

    NASA Astrophysics Data System (ADS)

    Carbone, Dario

    2016-10-01

    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 light curves 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.

  9. 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.

  10. 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.

  11. 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.

  12. 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.

  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. 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

  15. Enhanced transient reactivity of an O-sputtered Au(111) surface

    SciTech Connect

    Biener, M M; Biener, J; Friend, C M

    2004-12-02

    The interaction of SO{sub 2} with oxygen-sputtered Au(111) surfaces ({theta}{sub oxygen} {le} 0.35 ML) was studied by monitoring the oxygen and sulfur coverages as a function of SO{sub 2} exposure. Two reaction regimes were observed: oxygen depletion followed by sulfur deposition. An enhanced, transient sulfur deposition rate is observed at the oxygen depletion point. This effect is specifically pronounced if the Au surface is continuously exposed to SO{sub 2}. The enhanced reactivity towards S deposition seems to be linked to the presence of highly reactive, under-coordinated Au atoms. Adsorbed oxygen appears to stabilize, but also to block these sites. In absence of the stabilization effect of adsorbed oxygen, i.e. at the oxygen depletion point, the enhanced reactivity decays on a timescale of a few minutes. These observations shed a new light on the catalytic reactivity of highly dispersed gold nanoparticles.

  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. Design of transient light signal simulator based on FPGA

    NASA Astrophysics Data System (ADS)

    Kang, Jing; Chen, Rong-li; Wang, Hong

    2014-11-01

    A design scheme of transient light signal simulator based on Field Programmable gate Array (FPGA) was proposed in this paper. Based on the characteristics of transient light signals and measured feature points of optical intensity signals, a fitted curve was created in MATLAB. And then the wave data was stored in a programmed memory chip AT29C1024 by using SUPERPRO programmer. The control logic was realized inside one EP3C16 FPGA chip. Data readout, data stream cache and a constant current buck regulator for powering high-brightness LEDs were all controlled by FPGA. A 12-Bit multiplying CMOS digital-to-analog converter (DAC) DAC7545 and an amplifier OPA277 were used to convert digital signals to voltage signals. A voltage-controlled current source constituted by a NPN transistor and an operational amplifier controlled LED array diming to achieve simulation of transient light signal. LM3405A, 1A Constant Current Buck Regulator for Powering LEDs, was used to simulate strong background signal in space. Experimental results showed that the scheme as a transient light signal simulator can satisfy the requests of the design stably.

  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. Laser method for simulating the transient radiation effects of semiconductor

    NASA Astrophysics Data System (ADS)

    Li, Mo; Sun, Peng; Tang, Ge; Wang, Xiaofeng; Wang, Jianwei; Zhang, Jian

    2017-05-01

    In this paper, we demonstrate the laser simulation adequacy both by theoretical analysis and experiments. We first explain the basic theory and physical mechanisms of laser simulation of transient radiation effect of semiconductor. Based on a simplified semiconductor structure, we describe the reflection, optical absorption and transmission of laser beam. Considering two cases of single-photon absorption when laser intensity is relatively low and two-photon absorption with higher laser intensity, we derive the laser simulation equivalent dose rate model. Then with 2 types of BJT transistors, laser simulation experiments and gamma ray radiation experiments are conducted. We found good linear relationship between laser simulation and gammy ray which depict the reliability of laser simulation.

  20. Increase of reactive oxygen species generation in cerebral cortex slices after the transiently enhanced metabolic activity.

    PubMed

    Sasaki, Toru; Awaji, Takuji; Shimada, Kazuyoshi; Sasaki, Haruyo

    2017-10-01

    Under certain conditions such as hypoxia-reoxygenation, the generation of reactive oxygen species (ROS) increases following hypoxia caused by a decreased oxygen supply. As another hypoxic condition, an excess neural activity status including epileptic seizure induces a decrease in tissue oxygen partial pressure (pO2) caused by enhanced oxygen utilization; however, whether ROS generation increases following the hypoxic status induced by transiently enhanced energy metabolism in brain tissue currently remains unknown. We herein investigated ROS-dependent chemiluminescence in cerebral cortex slices during the restoration of transiently enhanced energy metabolism induced by a high-potassium treatment with tissue pO2 changes and redox balance. ROS generation in the tissue was enhanced after high-potassium-induced hypoxia, but not by the reversed order of the treatment: control-potassium then high-potassium treatment, high-potassium treatment alone, and control-potassium treatment alone. The high-potassium treatment induced a transient decrease in tissue pO2 and a shift in the tissue redox balance towards reduction. The transient shift in the tissue redox balance towards reduction with enhanced metabolic activity and its recovery may correlate with ROS generation. This phenomenon may mimic ROS generation following the hypoxic status induced by transiently enhanced energy metabolism. Copyright © 2017 Elsevier Ireland Ltd and Japan Neuroscience Society. All rights reserved.

  1. One dimensional simulations of transients in heavy ion injectors

    SciTech Connect

    Barnard, J.J.; Caporaso, G.J.; Yu, S.S.; Eylon, E.

    1993-05-11

    A fast-running time-dependent one-dimensional particle code has been developed to simulate transients in both electrostatic quadrupole and electrostatic column heavy-ion injectors. Two-dimensional effects are incorporated through the use of an approximation to the transverse part of the Laplacian operator. Longitudinal electric fields are solved on a mesh. An external circuit is coupled to the column, and the effect of the beam on the circuit is modeled. Transients such as initial current spikes, space-charge de-bunching, and beam loading of the circuit, are simulated. Future directions for the code include introduction of envelope and centroid equations to provide beam radius and displacement information and the modeling of secondary electron currents arising from beam-spill.

  2. Test system to simulate transient overpower LMFBR cladding failure

    SciTech Connect

    Barrus, H.G.; Feigenbutz, L.V.

    1981-01-14

    One of the HEDL programs has the objective to experimentally characterize fuel pin cladding failure due to cladding rupture or ripping. A new test system has been developed which simulates a transient mechanically-loaded fuel pin failure. In this new system the mechanical load is prototypic of a fuel pellet rapidly expanding against the cladding due to various causes such as fuel thermal expansion, fuel melting, and fuel swelling. This new test system is called the Fuel Cladding Mechanical Interaction Mandrel Loading Test (FCMI/MLT). The FCMI/MLT test system and the method used to rupture cladding specimens very rapidly to simulate a transient event are described. Also described is the automatic data acquisition and control system which is required to control the startup, operation and shutdown of the very fast tests, and needed to acquire and store large quantities of data in a short time.

  3. Transient immune impairment after a simulated long-haul flight.

    PubMed

    Wilder-Smith, Annelies; Mustafa, Fatima B; Peng, Chung Mien; Earnest, Arul; Koh, David; Lin, Gen; Hossain, Iqbal; MacAry, Paul A

    2012-04-01

    Almost 2 billion people travel aboard commercial airlines every year, with about 20% developing symptoms of the common cold within 1 wk after air travel. We hypothesize that hypobaric hypoxic conditions associated with air travel may contribute to immune impairment. We studied the effects of hypobaric hypoxic conditions during a simulated flight at 8000 ft (2438 m) cruising altitude on immune and stress markers in 52 healthy volunteers (mean age 31) before and on days 1, 4, and 7 after the flight. We did a cohort study using a generalized estimating equation to examine the differences in the repeated measures. Our findings show that the hypobaric hypoxic conditions of a 10-h overnight simulation flight are not associated with severe immune impairment or abnormal IgA or cortisol levels, but with transient impairment in some parameters: we observed a transient decrease in lymphocyte proliferative responses combined with an upregulation in CD69 and CD14 cells and a decrease in HLA-DR in the immediate days following the simulated flight that normalized by day 7 in most instances. These transient immune changes may contribute to an increased susceptibility to respiratory infections commonly seen after long-haul flights.

  4. Runaway transient simulation of a model Kaplan turbine

    NASA Astrophysics Data System (ADS)

    Liu, S.; Zhou, D.; Liu, D.; Wu, Y.; Nishi, M.

    2010-08-01

    The runaway transient is a typical transient process of a hydro power unit, where the rotational speed of a turbine runner rapidly increases up to the runaway speed under a working head as the guide vanes cannot be closed due to some reason at the load rejection. In the present paper, the characteristics of the runaway transient of a model Kaplan turbine having ns = 479(m-kW) is simulated by using a time-dependent CFD technique where equation of rotational motion of runner, continuity equation and unsteady RANS equations with RNG k-epsilon turbulence model are solved iteratively. In the calculation, unstructured mesh is used to the whole flow passage, which consists of several sub-domains: entrance, casing, stay vanes + guide vanes, guide section, runner and draft tube. And variable speed sliding mesh technique is used to exchange interface flow information between moving part and stationary part, and three-dimensional unstructured dynamic mesh technique is also adopted to ensure mesh quality. Two cases were treated in the simulation of runaway transient characteristics after load rejection: one is the rated operating condition as the initial condition, and the other is the condition at the maximum head. Regarding the runaway speed, the experimental speed is 1.45 times the initial speed and the calculation is 1.47 times the initial for the former case. In the latter case, the experiment and the calculation are 1.67 times and 1.69 times respectively. From these results, it is recognized that satisfactorily prediction will be possible by using the present numerical method. Further, numerical results show that the swirl in the draft-tube flow becomes stronger in the latter part of the transient process so that a vortex rope will occur in the draft tube and its precession will cause the pressure fluctuations which sometimes affect the stability of hydro power system considerably.

  5. 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.

  6. 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.

  7. Uncertainty in simulated groundwater-quality trends in transient flow

    USGS Publications Warehouse

    Starn, J. Jeffrey; Bagtzoglou, Amvrossios; Robbins, Gary A.

    2013-01-01

    In numerical modeling of groundwater flow, the result of a given solution method is affected by the way in which transient flow conditions and geologic heterogeneity are simulated. An algorithm is demonstrated that simulates breakthrough curves at a pumping well by convolution-based particle tracking in a transient flow field for several synthetic basin-scale aquifers. In comparison to grid-based (Eulerian) methods, the particle (Lagrangian) method is better able to capture multimodal breakthrough caused by changes in pumping at the well, although the particle method may be apparently nonlinear because of the discrete nature of particle arrival times. Trial-and-error choice of number of particles and release times can perhaps overcome the apparent nonlinearity. Heterogeneous aquifer properties tend to smooth the effects of transient pumping, making it difficult to separate their effects in parameter estimation. Porosity, a new parameter added for advective transport, can be accurately estimated using both grid-based and particle-based methods, but predictions can be highly uncertain, even in the simple, nonreactive case.

  8. 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.

  9. Numerical simulations of fast transient events in the sun.

    NASA Astrophysics Data System (ADS)

    Casillas-Perez, G. A.; Jeyakumar, S.; Perez-Enriquez, R.

    2016-12-01

    Fast transients are dynamical phenomena that show up as high brightness temperature increments over a duration of less than a second. In the Sun these events have been observed in the radio band in various forms, such as radio spikes for example, often seen accompanying other phenomena like normal radio bursts and solar flares. The study of solar fast radio transients is important to understand the physical processes occurring in the solar corona and its possible relation to other solar phenomena where large amounts of energy are released. In this work, we report a code developed to study the evolution of an electron beam pulse injected into the solar corona. We show the tests to validate the code and some results that have been obtained from the numerical simulations that were carried out using this code.

  10. 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.

  11. 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.

  12. Transient Control of Synchronous Machine Active and Reactive Power in Micro-grid Power Systems

    NASA Astrophysics Data System (ADS)

    Weber, Luke G.

    power. The scope of this work is to • develop a mathematical model for a salient pole, 2 damper winding synchronous generator with d axis saturation suitable for transient analysis, • develop a mathematical model for a voltage regulator and excitation system using the IEEE AC8B voltage regulator and excitation system template, • develop mathematical models for an energy storage primary control system, LC filter and transformer suitable for transient analysis, • combine the generator and energy storage models in a micro-grid context, • develop mathematical models for electric system components in the stationary abc frame and rotating dq reference frame, • develop a secondary control network for dispatch of micro-grid assets, • establish micro-grid limits of stable operation for step changes in load and power commands based on simulations of model data assuming net load on the micro-grid, and • use generator and electric system models to assess the generator current magnitude during phase-to-ground faults.

  13. G T-Mohr Start-up Reactivity Insertion Transient Analysis Using Simulink

    SciTech Connect

    Fard, Mehdi Reisi; Blue, Thomas E.; Miller, Don W.

    2006-07-01

    As a part of a Department of Energy-Nuclear Engineering Research Initiative (NERI) Project, we at OSU are investigating SiC semiconductor detectors as neutron power monitors for Generation IV power reactors. As a part of this project, we are investigating the power monitoring requirements for a specific type of Generation IV reactor, namely the GT-MHR. To evaluate the power monitoring requirements for the GT-MHR that are most demanding for a SiC diode power monitor, we have developed a Simulink model to study the transient behavior of the GT-MHR. In this paper, we describe the application of the Simulink code to the analysis of a series of Start-up Reactivity Insertion Transients (SURITs). The SURIT is considered to be a limiting protectable accident in terms of establishing the dynamic range of a SiC power monitor because of the low count rate of the detector during the start-up and absence of the reactivity feedback mechanism at the beginning of transient. The SURIT is studied with the ultimate goal of identifying combinations of 1) reactor power scram setpoints and 2) cram initiation times (the time in which a scram must be initiated once the setpoint is exceeded) for which the GT-MHR core is protected in the event of a continuous withdrawal of a control rod bank from the core from low powers. The SURIT is initiated by withdrawing a rod bank when the reactor is cold (300 K) and sub-critical at the BOEC (Beginning of Equilibrium Cycle) condition. Various initial power levels have been considered corresponding to various degrees of sub-criticality and various source strengths. An envelope of response is determined to establish which initial powers correspond to the worst case SURIT. (authors)

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

    PubMed

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

    2006-01-01

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

  15. Distinction between reactive and non-reactive trap states in photocatalytic reactions revealed by transient grating technique

    NASA Astrophysics Data System (ADS)

    Katayama, Kenji; Kuwahara, Shota

    2016-09-01

    It is crucial for the efficiency of photocatalytic reactions how to separate the photo-excited electrons and holes and how to utilize them at interfaces. There are two main difficulties to make these possible; variations of defects and co-catalysts. Most of the metal oxide photocatalysts have shallow and deep trap states, whose structure is always controversial. It is hard to tell which state helps reaction or not. Various co-catalysts have been applied, but also it is difficult to tell the real effect; charge separation or the surface passivation. Here, we will show the method to distinguish the defect type from the electron dynamics by using the transient grating (TG) method, which has a high sensitivity at the interface. We prepared a film sample by heating a TiO2 paste on a glass substrate. The film was contacted with a reactant solution sandwiched by another glass and a spacer. The TG method is one of the time-resolved techniques, which measures the refractive index change at the interface after shining a pulse excitation light. We could distinguish three different routes for photo-excited electrons; bulk trap (<100 ns), surface trap (1-5 us), Ti trap (0.5 - 10 s). Only the surface trap showed reactivity with reactants on the solution side. Ti trap had a longer lifetime, which was only observed when the photoexcited holes were scavenged. This trap seems to affect the cycle of the photocatalyst. This method offers simultaneous measurements of different trap states, and gives an insight of which defects have an actual reactivity.

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. 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

  1. 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.

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

    DOE PAGES

    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

  3. Reactive Control of Distributed Interactive Simulations

    DTIC Science & Technology

    2007-11-02

    SPONSORING / MONITORING AGENCY NAME(S) AND ADDRESSEES) U. S. Army Research Office P.O.Box 12211 Research Triangle Park , NC 27709-2211 3. REPORT...consider the problem of using automation-aided operations to assist in the operational rehearsal (and training) of force components in a virtual...Architecture for Dis- tributed Interactive Simulation" Proc.of ARO Workshop on Hybrid Sytems and Distributed Interactive Simulations, pp 100-140, Feb

  4. Simulation of transient dynamic behavior in laterally coupled VCSEL arrays

    NASA Astrophysics Data System (ADS)

    Riyopoulos, Spilios

    2002-06-01

    A novel, fast simulation tool for transient response is developed to study jitter and noise caused by lateral cavity interactions in VCSEL arrays. The cavity mode profiles, obtained from a paraxial eigenmode analysis, are used to derive fast 1-D rate equations that implement gain confinement, edge clipping, wide angle scattering and diffraction (self-interference) losses. These equations are augmented by lateral coupling terms describing the interactions among nearest neighbor cavities. Slow time scale coupling describes interactions of phase-shifted cavities via mutually induced electric polarization, cross-hole burning and cross-cavity gain due to optical fringe-field interactions. The tool is used to study cavity cross-talk, lateral bit pattern error effects, and the possibility of excitation of long range modulations over the array. Conclusions relating VCSEL packing density to BER, bit suppression by neighboring cavities, and array phase locking are given.

  5. Has coarse ocean resolution biased simulations of transient climate sensitivity?

    NASA Astrophysics Data System (ADS)

    Winton, Michael; Anderson, Whit G.; Delworth, Thomas L.; Griffies, Stephen M.; Hurlin, William J.; Rosati, Anthony

    2014-12-01

    We investigate the influence of ocean component resolution on simulation of climate sensitivity using variants of the GFDL CM2.5 climate model incorporating eddy-resolving (1/10°) and eddy-parameterizing (1°) ocean resolutions. Two parameterization configurations of the coarse-resolution model are used yielding a three-model suite with significant variation in the transient climate response (TCR). The variation of TCR in this suite and in an enhanced group of 10 GFDL models is found to be strongly associated with the control climate Atlantic meridional overturning circulation (AMOC) magnitude and its decline under forcing. We find that it is the AMOC behavior rather than resolution per se that accounts for most of the TCR differences. A smaller difference in TCR stems from the eddy-resolving model having more Southern Ocean surface warming than the coarse models.

  6. 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.

  7. Transient Simulation of the Integrated Powerhead Demonstrator (IPD) Rocket Engine

    NASA Technical Reports Server (NTRS)

    Guidos, Mike; Seymour, Dave

    2003-01-01

    The IPD rocket engine is the product of a joint Air Force/NASA program to demonstrate the concept of a full-flow staged combustion power cycle. In this type of rocket engine cycle, both the entire fuel flow and the entire oxidizer flow are combusted in one of two pre-bumers and used to drive two turbopumps, thus utilizing the flow work of the total propellant flow. The basis of the IPD engine program relies on integrating newly developed and pre-existing hardware to demonstrate the component and material technologies to make this concept feasible, while simultaneously saving development time and costs. To provide insight to the project team and contractors during engine development and test phases, the engine system was modeled at MSFC using the Rocket Engine Transient Simulation (ROCETS) software to analyze system performance and determine component integration issues. The ROCETS software is used extensively a MSFC to perform steady-state power-balances and transient simulations of thermodynamic power and general fluid systems. The software is favored for its capability to solve large systems of non-linear equations, its librarie of fluid properties and flow devices, its flexibility to modify existing code to improve the physics-derived approximations of real fluid thermodynamic behavior, and the ability to add unique system constraints. The purpose of this paper is to present the methodology used to model the IPD engine system, detail the pitfalls encountered with the software, and explain the approximations made to more accurately represent engine component and fluid behavior. Engine system performance output from the model will be presented and explained in comparison with real fluid and component behavior.

  8. 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.

  9. Molecular simulation studies on chemical reactivity of methylcyclopentadiene.

    PubMed

    Wang, Qingsheng; Zhang, Yingchun; Rogers, William J; Mannan, M Sam

    2009-06-15

    Molecular simulations are important to predict thermodynamic values for reactive chemicals especially when sufficient experimental data are not available. Methylcyclopentadiene (MCP) is an example of a highly reactive and hazardous compound in the chemical process industry. In this work, chemical reactivity of 2-methylcyclopentadiene, including isomerization, dimerization, and oxidation reactions, is investigated in detail by theoretical computational chemistry methods and empirical thermodynamic-energy correlation. On the basis of molecular simulations, an average value of -15.2 kcal/mol for overall heat of dimerization and -45.6 kcal/mol for overall heat of oxidation were obtained in gaseous phase at 298 K and 1 atm. These molecular simulation studies can provide guidance for the design of safer chemical processes, safer handling of MCP, and also provide useful information for an investigation of the T2 Laboratories explosion on December 19, 2007, in Florida.

  10. 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.

  11. Local-Scale Atmospheric Reactive Flow Simulations

    SciTech Connect

    Westbrook, C K; Lee, R L

    2005-03-29

    A computer model was developed to simulate the spatial and chemical evolution of gaseous and aerosol chemicals released into the atmosphere. The evolution is followed over the range of a few kilometers, in environments including terrain variability, urban features including buildings, and variable winds. Submodels for both gas phase chemicals and the chemical composition of liquid and particulate aerosols are included, and preliminary tests of the model are described.

  12. Reactive dispersive contaminant transport in coastal aquifers: numerical simulation of a reactive Henry problem.

    PubMed

    Nick, H M; Raoof, A; Centler, F; Thullner, M; Regnier, P

    2013-02-01

    The reactive mixing between seawater and terrestrial water in coastal aquifers influences the water quality of submarine groundwater discharge. While these waters come into contact at the seawater groundwater interface by density driven flow, their chemical components dilute and react through dispersion. A larger interface and wider mixing zone may provide favorable conditions for the natural attenuation of contaminant plumes. It has been claimed that the extent of this mixing is controlled by both, porous media properties and flow conditions. In this study, the interplay between dispersion and reactive processes in coastal aquifers is investigated by means of numerical experiments. Particularly, the impact of dispersion coefficients, the velocity field induced by density driven flow and chemical component reactivities on reactive transport in such aquifers is studied. To do this, a hybrid finite-element finite-volume method and a reactive simulator are coupled, and model accuracy and applicability are assessed. A simple redox reaction is considered to describe the degradation of a contaminant which requires mixing of the contaminated groundwater and the seawater containing the terminal electron acceptor. The resulting degradation is observed for different scenarios considering different magnitudes of dispersion and chemical reactivity. Three reactive transport regimes are found: reaction controlled, reaction-dispersion controlled and dispersion controlled. Computational results suggest that the chemical components' reactivity as well as dispersion coefficients play a significant role on controlling reactive mixing zones and extent of contaminant removal in coastal aquifers. Further, our results confirm that the dilution index is a better alternative to the second central spatial moment of a plume to describe the mixing of reactive solutes in coastal aquifers. Copyright © 2012 Elsevier B.V. All rights reserved.

  13. 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).

  14. 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.

  15. A case of drug-induced hypersensitivity syndrome showing transient immunosuppression before viral reactivation during treatment for pemphigus foliaceus.

    PubMed

    Takahashi, H; Tanaka, M; Tanikawa, A; Toyohara, A; Ogo, Y; Morimoto, A; Harato, R; Kobayashi, M; Amagai, M

    2006-01-01

    Drug-induced hypersensitivity syndrome (DIHS) is one of the most severe drug adverse reactions, with characteristic biphasic symptoms. Reactivation of human herpesvirus-6 (HHV-6) is frequently observed, although the cause of DIHS is still unknown. A patient developed DIHS during treatment with diaminodiphenylsulphone for pemphigus foliaceus. The number of lymphocytes in his peripheral blood, and titres of serum total IgG and IgM and anti-desmoglein1 antibody transiently decreased just before reactivation of HHV-6, cytomegalovirus and Epstein-Barr virus. This observation suggests that transient suppression of both cellular and humoral immunity may trigger viral reactivation, which leads to the development of the second phase of DIHS.

  16. Reactive high power impulse magnetron sputtering: combining simulation and experiment

    NASA Astrophysics Data System (ADS)

    Kozak, Tomas; Vlcek, Jaroslav

    2016-09-01

    Reactive high-power impulse magnetron sputtering (HiPIMS) has recently been used for preparation of various oxide films with high application potential, such as TiO2, ZrO2, Ta2O5, HfO2, VO2. Using our patented method of pulsed reactive gas flow control with an optimized reactive gas inlet, we achieved significantly higher deposition rates compared to typical continuous dc magnetron depositions. We have developed a time-dependent model of the reactive HiPIMS. The model includes a depth-resolved description of the sputtered target (featuring sputtering, implantation and knock-on implantation processes) and a parametric description of the discharge plasma (dissociation of reactive gas, ionization and return of sputtered atoms and gas rarefaction). The model uses a combination of experimental and simulation data as input. We have calculated the composition of the target and substrate for several deposition conditions. The simulations predict a reduced compound coverage of the target in HiPIMS compared to the continuous dc sputtering regime which explains the increased deposition rate. The simulations show that an increased dissociation of oxygen in a HiPIMS discharge is beneficial to achieve stoichiometric films on the substrate at high deposition rates.

  17. 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.

  18. Glibenclamide decreases ATP-induced intracellular calcium transient elevation via inhibiting reactive oxygen species and mitochondrial activity in macrophages.

    PubMed

    Li, Duo-ling; Ma, Zhi-yong; Fu, Zhi-jie; Ling, Ming-ying; Yan, Chuan-zhu; Zhang, Yun

    2014-01-01

    Increasing evidence has revealed that glibenclamide has a wide range of anti-inflammatory effects. However, it is unclear whether glibenclamide can affect the resting and adenosine triphosphate (ATP)-induced intracellular calcium ([Ca(2+)]i) handling in Raw 264.7 macrophages. In the present study, [Ca(2+)]i transient, reactive oxygen species (ROS) and mitochondrial activity were measured by the high-speed TILLvisION digital imaging system using the indicators of Fura 2-am, DCFDA and rhodamine-123, respectively. We found that glibenclamide, pinacidil and other unselective K(+) channel blockers had no effect on the resting [Ca(2+)]i of Raw 264.7 cells. Extracellular ATP (100 µM) induced [Ca(2+)]i transient elevation independent of extracellular Ca(2+). The transient elevation was inhibited by an ROS scavenger (tiron) and mitochondria inhibitor (rotenone). Glibenclamide and 5-hydroxydecanoate (5-HD) also decreased ATP-induced [Ca(2+)]i transient elevation, but pinacidil and other unselective K(+) channel blockers had no effect. Glibenclamide also decreased the peak of [Ca(2+)]i transient induced by extracellular thapsigargin (Tg, 1 µM). Furthermore, glibenclamide decreased intracellular ROS and mitochondrial activity. When pretreated with tiron and rotenone, glibenclamide could not decrease ATP, and Tg induced maximal [Ca(2+)]i transient further. We conclude that glibenclamide may inhibit ATP-induced [Ca(2+)]i transient elevation by blocking mitochondria KATP channels, resulting in decreased ROS generation and mitochondrial activity in Raw 264.7 macrophages.

  19. 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.

  20. Propagation and interaction of interplanetary transient disturbances. Numerical simulations

    NASA Astrophysics Data System (ADS)

    González-Esparza, J. Américo; Jeyakumar, S.

    We study the heliocentric evolution of ICME-like disturbances and their associated transient forward shocks (TFSs) propagating in the interplanetary (IP) medium comparing the solutions of a hydrodynamic (HD) and magnetohydrodynamic (MHD) models using the ZEUS-3D code [Stone, J.M., Norman, M.L., 1992. Zeus-2d: a radiation magnetohydrodynamics code for astrophysical flows in two space dimensions. i - the hydrodynamic algorithms and tests. Astrophysical Journal Supplement Series 80, 753-790]. The simulations show that when a fast ICME and its associated IP shock propagate in the inner heliosphere they have an initial phase of about quasi-constant propagation speed (small deceleration) followed, after a critical distance (deflection point), by an exponential deceleration. By combining white light coronograph and interplanetary scintillation (IPS) measurements of ICMEs propagating within 1 AU [Manoharan, P.K., 2005. Evolution of coronal mass ejections in the inner heliosphere: a study using white-light and scintillation images. Solar Physics 235 (1-2), 345-368], such a critical distance and deceleration has already been inferred observationally. In addition, we also address the interaction between two ICME-like disturbances: a fast ICME 2 overtaking a previously launched slower ICME 1. After interaction, the leading ICME 1 accelerates and the tracking ICME 2 decelerates and both ICMEs tend to arrive at 1 AU having similar speeds. The 2-D HD and MHD models show similar qualitative results for the evolution and interaction of these disturbances in the IP medium.

  1. 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

  2. Transient, nonlinear rheology of reversible colloidal gels by dynamic simulation

    NASA Astrophysics Data System (ADS)

    Landrum, Benjamin; Russel, William; Zia, Roseanna

    2014-11-01

    We study the nonlinear rheology of reversible colloidal gels via dynamic simulation as they undergo age- and flow-induced structural evolution, with a view toward understanding and predicting transient behaviors such as multi-step and delayed yield. The gel is formed from 750,000 Brownian spheres interacting via hard-sphere repulsion and O(kT) short-range attraction, where thermal fluctuations are strong enough to allow continued structural rearrangement in the absence of flow. During startup of imposed strain rate, the transition to steady state is characterized by one or more ``overshoots'' in the stress which suggest initial yield, formation of a stronger gel, and subsequent yield of the new gel. When subjected to step-shear stress, the microstructure undergoes limited creep, followed by viscous flow. This macroscopic ``delayed flow'' is consistent with previously proposed models of competition between breakage and formation of particle bonds among static load-bearing structures. Our findings suggest, however, that the load-bearing structures evolve, and that the gel's resistance to delayed failure depends upon this structural evolution and reinforcement. We put forth a micro-mechanical model of stress gradient-driven particle transport that captures this macroscopic behavior.

  3. 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.

  4. Transient Modeling of Reactive Solute Transport in a Submarine Groundwater Discharge Zone

    NASA Astrophysics Data System (ADS)

    Colman, J. A.; Bratton, J. F.; Crusius, J.; Kroeger, K. D.; Baldwin, S.; Lee, K.

    2009-12-01

    Submarine groundwater discharge (SGD) is the dominant means of freshwater delivery to many coastal embayments on the glaciated coast of Cape Cod (Mass.). This discharge is the focus of considerable research, in part because the common disposal of sewage via septic systems has led to elevated concentrations of nutrients in groundwater. Subsurface mixing and chemical reactivity prior to discharge can affect the amounts of nutrients entering the embayments. Water-quality problems including eutrophication and harmful algal blooms appear to be controlled by the timing and intensity of SGD at our field site, Salt Pond, a weakly stratified estuary 8.2 ha in area with a maximum depth of 9 m and tidal amplitude of 2 m. The site is located at the northern (inland) end of Nauset Marsh on outer Cape Cod. We estimated mixing and reaction rates in the discharge area by fitting a 2-D reactive-solute-transport model (PHAST) to chemical observations in the intertidal subsurface using hydrologic forcing from aquifer recharge and tides. Chemical measurements in the subsurface, taken at 5 intervals spanning the seasons from a multilevel-sampler (MLS) array, 20 m long by 6 m deep, indicate a change in the position of the groundwater salt front on both tidal and seasonal time scales, with a maximum horizontal movement of approximately 4 m. Observed movement of the salt front corresponded with simulated movement modeled by changing seasonal recharge to the aquifer. Kinetics of oxygen consumption in the subsurface were modeled using end-member concentrations of oxygen in upgradient fresh groundwater and in water-column saltwater, assumed biological oxygen demand in saltwater, and model-determined residence time in the subsurface. High measured concentrations of nitrate (up to 7 mg/L as N) in intertidal groundwater were unaffected by denitrification prior to discharge based on both chemical analysis of denitrification indicators in MLS samples, and model results. This work demonstrates

  5. Transient water stress in a vegetation canopy - Simulations and measurements

    NASA Technical Reports Server (NTRS)

    Carlson, Toby N.; Belles, James E.; Gillies, Robert R.

    1991-01-01

    Consideration is given to observational and modeling evidence of transient water stress, the effects of the transpiration plateau on the canopy radiometric temperature, and the factors responsible for the onset of the transpiration plateau, such as soil moisture. Attention is also given to the point at which the transient stress can be detected by remote measurement of surface temperature.

  6. Transient water stress in a vegetation canopy - Simulations and measurements

    NASA Technical Reports Server (NTRS)

    Carlson, Toby N.; Belles, James E.; Gillies, Robert R.

    1991-01-01

    Consideration is given to observational and modeling evidence of transient water stress, the effects of the transpiration plateau on the canopy radiometric temperature, and the factors responsible for the onset of the transpiration plateau, such as soil moisture. Attention is also given to the point at which the transient stress can be detected by remote measurement of surface temperature.

  7. Analysis and Simulations of Space Radiation Induced Single Event Transients

    NASA Astrophysics Data System (ADS)

    Perez, Reinaldo

    2016-05-01

    Spacecraft electronics are affected by the space radiation environment. Among the different types of radiation effects that can affect spacecraft electronics is the single event transients. The space environment is responsible for many of the single event transients which can upset the performance of the spacecraft avionics hardware. In this paper we first explore the origins of single event transients, then explore the modeling of a single event transient in digital and analog circuit. The paper also addresses the concept of crosstalk that could develop among digital circuits in the present of a SET event. The paper ends with a brief discussion of SET hardening. The goal of the paper is to provide methodologies for assessing single event transients and their effects so that spacecraft avionics engineers can develop either hardware or software countermeasures in their designs.

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

    SciTech Connect

    Salloum, Maher; Knio, Omar M.

    2010-03-15

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

  9. Transient climate-carbon simulations of planetary geoengineering.

    PubMed

    Matthews, H Damon; Caldeira, Ken

    2007-06-12

    Geoengineering (the intentional modification of Earth's climate) has been proposed as a means of reducing CO2-induced climate warming while greenhouse gas emissions continue. Most proposals involve managing incoming solar radiation such that future greenhouse gas forcing is counteracted by reduced solar forcing. In this study, we assess the transient climate response to geoengineering under a business-as-usual CO2 emissions scenario by using an intermediate-complexity global climate model that includes an interactive carbon cycle. We find that the climate system responds quickly to artificially reduced insolation; hence, there may be little cost to delaying the deployment of geoengineering strategies until such a time as "dangerous" climate change is imminent. Spatial temperature patterns in the geoengineered simulation are comparable with preindustrial temperatures, although this is not true for precipitation. Carbon sinks in the model increase in response to geoengineering. Because geoengineering acts to mask climate warming, there is a direct CO2-driven increase in carbon uptake without an offsetting temperature-driven suppression of carbon sinks. However, this strengthening of carbon sinks, combined with the potential for rapid climate adjustment to changes in solar forcing, leads to serious consequences should geoengineering fail or be stopped abruptly. Such a scenario could lead to very rapid climate change, with warming rates up to 20 times greater than present-day rates. This warming rebound would be larger and more sustained should climate sensitivity prove to be higher than expected. Thus, employing geoengineering schemes with continued carbon emissions could lead to severe risks for the global climate system.

  10. Transient climate–carbon simulations of planetary geoengineering

    PubMed Central

    Matthews, H. Damon; Caldeira, Ken

    2007-01-01

    Geoengineering (the intentional modification of Earth's climate) has been proposed as a means of reducing CO2-induced climate warming while greenhouse gas emissions continue. Most proposals involve managing incoming solar radiation such that future greenhouse gas forcing is counteracted by reduced solar forcing. In this study, we assess the transient climate response to geoengineering under a business-as-usual CO2 emissions scenario by using an intermediate-complexity global climate model that includes an interactive carbon cycle. We find that the climate system responds quickly to artificially reduced insolation; hence, there may be little cost to delaying the deployment of geoengineering strategies until such a time as “dangerous” climate change is imminent. Spatial temperature patterns in the geoengineered simulation are comparable with preindustrial temperatures, although this is not true for precipitation. Carbon sinks in the model increase in response to geoengineering. Because geoengineering acts to mask climate warming, there is a direct CO2-driven increase in carbon uptake without an offsetting temperature-driven suppression of carbon sinks. However, this strengthening of carbon sinks, combined with the potential for rapid climate adjustment to changes in solar forcing, leads to serious consequences should geoengineering fail or be stopped abruptly. Such a scenario could lead to very rapid climate change, with warming rates up to 20 times greater than present-day rates. This warming rebound would be larger and more sustained should climate sensitivity prove to be higher than expected. Thus, employing geoengineering schemes with continued carbon emissions could lead to severe risks for the global climate system. PMID:17548822

  11. Reactive flow simulations: one-to-one comparison with experiments

    NASA Astrophysics Data System (ADS)

    Vinningland, Jan Ludvig; Neuville, Amelie; Pedersen, Janne; Jettestuen, Espen; Dysthe, Dag Kristian; Hiorth, Aksel

    2014-05-01

    Direct in-situ observations of structural changes in the pore space of porous rocks during reactive flow provide valuable insights into the pore scale mechanisms that govern mineral growth, changes in wetting properties and increased oil recovery. We present simulations of single-phase reactive flow in micrometer sized channels in a calcite (CaCO3) crystal and compare mineralogical and geometrical changes in the numerical results to experimental in-situ observations made with the same flow geometry and reactive fluids. This enables a rigorous test of the numerical model and a method for determining kinetic rate constants that will be used in simulations of reactive flow in chalk geometries. The numerical model is a lattice Boltzmann model (LBM) that moves a set of chemical basis species through the pore space by advection and diffusion. A chemical solver with general kinetic expressions is coupled to the LBM via mass fluxes at the solid-fluid interface. The mineralogy of the solid is described by scalar fields, each representing a mineral phase. The rate of dissolution or precipitation of a mineral depends on the local chemical disequilibrium and on a kinetic rate constant specific to each mineral.

  12. Numerical Simulation of a Reactive Flow in an Overexpanded Nozzle

    NASA Astrophysics Data System (ADS)

    Sainte-Rose, B.; Bertier, N.; Dupoitieux, F.

    2009-01-01

    In this paper we present numerical simulations of a reactive flow in an overexpanded cryotechnic planar nozzle. This work tends to show the limits of classic Reynolds Averaged Navier Stokes (RANS) approaches to predict a post-combustion region which was experimentally evidenced inside the nozzle extension. To cope with these limitations, we propose an hybrid RANS-Large Eddy Simulation (LES) method called Delayed Detached Eddy Simulation (DDES) which has not often been used to simulate reactive flows. Indeed this model has been created to treat near wall flows and is an affordable solution to simulate complex unsteady compressible flows, and to have access to accurate skin friction and wall thermal fluxes. The test case studied was proposed in the frame of the ATAC1 program, the simulations presented here were made using a bi-dimensional grid; however, to be fully relevant in agreement with the physics of turbulence, such methods would require a tri-dimensional grid nevertheless interesting remarks can be drawn.

  13. 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)

  14. A transient decrease in reactive oxygen species in roots leads to root hair deformation in the legume-rhizobia symbiosis.

    PubMed

    Lohar, Dasharath Prasad; Haridas, Sajeet; Gantt, J Stephen; VandenBosch, Kathryn A

    2007-01-01

    * A possible role for reactive oxygen species (ROS) in root hair deformation in response to Nod factor (NF) was investigated using Medicago truncatula nodulation mutants, and an inhibitor and precursors of ROS. * In wild-type roots, ROS efflux transiently decreased approximately 1 h after NF treatment. Transcript accumulation of two NADPH oxidase homologs, respiratory burst oxidase homolog 2 (MtRBOH2) and MtRBOH3, also transiently decreased at 1 h. However, in the nonnodulating mutant Nod factor perception (nfp), transcript accumulation did not change. * Exogenous application of ROS prevented root hair swelling and branching induced by NF. When accumulation of ROS was prevented by diphenylene iodonium (DPI), NF did not induce root hair branching. Root treatment with DPI alone reduced ROS efflux and induced root hair tip swelling. Transient treatment of roots with DPI mimicked NF treatment and resulted in root hair branching in the absence of NF. A transient DPI treatment did not induce root hair branching in the nonlegumes Arabidopsis thaliana and tomato (Lycopersicon esculentum). * The results suggest a role for the transient reduction of ROS accumulation in governing NF-induced root hair deformation in legumes.

  15. 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.

  16. Transient Treg-cell depletion in adult mice results in persistent self-reactive CD4(+) T-cell responses.

    PubMed

    Nyström, Sofia N; Bourges, Dorothée; Garry, Sarah; Ross, Ellen M; van Driel, Ian R; Gleeson, Paul A

    2014-12-01

    Depletion of Foxp3(+) CD4(+) regulatory T cells (Treg) in adults results in chronic inflammation and autoimmune disease. However, the impact of transient Treg-cell depletion on self-reactive responses is poorly defined. Here, we studied the effect of transient depletion of Treg cells on CD4(+) T-cell responses to endogenous self-antigens. Short-term ablation of Treg cells in mice resulted in rapid activation of CD4(+) T cells, increased percentage of IFN-γ(+) and Th17 cells in lymphoid organs, and development of autoimmune gastritis. To track self-reactive responses, we analyzed the activation of naïve gastric-specific CD4(+) T cells. There was a dramatic increase in proliferation and acquisition of effector function of gastric-specific T cells in the stomach draining LNs of Treg-cell-depleted mice, compared with untreated mice, either during Treg-cell depletion or after Treg-cell reconstitution. Moreover, the hyperproliferation of gastric-specific T cells in the Treg-cell-ablated mice was predominantly antigen-dependent. Transient depletion of Treg cells resulted in a shift in the ratio of peripheral:thymic Treg cells in the reemerged Treg-cell population, indicating an altered composition of Treg cells. These findings indicate that transient Treg-cell depletion results in ongoing antigen-driven self-reactive T-cell responses and emphasize the continual requirement for an intact Treg-cell population. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  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. Voltage equilibration for reactive atomistic simulations of electrochemical processes

    NASA Astrophysics Data System (ADS)

    Onofrio, Nicolas; Strachan, Alejandro

    2015-08-01

    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.

  19. Hybrid electromagnetic transient simulation with the state variable representation of HVDC converter plant

    SciTech Connect

    Zavahir, J.M.; Arrillaga, J.; Watson, N.R. )

    1993-07-01

    The two alternative methods in current use for the transient simulation of HVdc power systems are Electromagnetic Transient Programs and State Variable Analysis. A hybrid algorithm is described in this paper which combines the two methods selecting their best features. The relative performances of conventional and hybrid algorithms are discussed. Simulation results of typical back-to back HVdc link show that the hybrid representation provides more stable, accurate and efficient solutions.

  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. Simulation and experiment on transient temperature field of a magnetorheological clutch for vehicle application

    NASA Astrophysics Data System (ADS)

    Wang, Daoming; Zi, Bin; Zeng, Yishan; Qian, Sen; Qian, Jun

    2017-09-01

    The unpredictable power fluctuation due to severe heating has been demonstrated to be a critical bottleneck technique restricting the application of magnetorheological (MR) clutches in vehicle industry. The aim of this study is to introduce a low-cost transient simulation approach for evaluating the heat build-up and dissipation of a liquid-cooled MR vehicle clutch. This paper firstly performs a detailed description of the developed MR clutch in terms of operation principle, material selection and configuration. Subsequently, transient temperature simulations are carried out under various conditions to reveal the distribution, variation and impact factors of the transient temperature field. Following these, an experimental setup is established for heating tests of the clutch prototype. Experimental results concerning the temperature variation of magnetorheological fluids and the maximum allowable transient slip power of the clutch prototype are presented, which in return verify the correctness and feasibility of the simulation.

  3. 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.

  4. Numerical Simulation of Reactive Flow in Hot Aquifers

    NASA Astrophysics Data System (ADS)

    Smith, Leslie

    2004-02-01

    In recent years, there has been a significant expansion in our ability to model systems that involve the interaction of fluid flow, mass transport, heat transfer, and geochemical reaction in porous media. Such scenarios arise in studies of both fundamental science, such as the effects of thermohaline flow and heat transfer in rift basins, and in the solution of applied problems, such as the response of a geothermal reservoir to the re-injection of cool water. Numerical Simulation of Reactive Flow in Hot Aquifers presents the simulation tools that were developed by a team of researchers based in Germany. This group has a long history in analyzing geothermal systems, but the methods presented can be applied far beyond the study of geothermal reservoirs. The heart of the book is a description of the model SHEMAT. The executable code and a graphical user interface are included with the book.

  5. PIC simulation of reactive radio-frequency plasma

    NASA Astrophysics Data System (ADS)

    Matthias, Paul; Kahnfeld, Daniel; Lueskow, Karl; Bandelow, Gunnar; Schneider, Ralf; Kemnitz, Stefan; Duras, Julia

    2016-10-01

    Reactive plasmas are important for industrial applications. For sputter processes and plasma etching especially asymmetric capacitively coupled plasmas with a radio-frequency modulated voltage are used. The latest experimental results show an unexpected high-energy peak of negative ions at the grounded anode, depending on the cathode material. Here the Particle-in-Cell (PIC) method was used to simulate this experiment. The main mechanism for the effect is identified as the production of negative ions near the surface of the cathode. In a one dimensional simulation the negative ions are trapped inside the plasma because of the symmetric potential. Thus it was shown that these high-energy peaks of negative ions at the anode only appear in asymmetric discharges, due to the self-bias voltage. To reproduce the asymmetry a two dimensional model will be used in the future. German Space Agency DLR Project 50 RS 1510.

  6. 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.

  7. Simulation of Gold Functionalization with Cysteine by Reactive Molecular Dynamics.

    PubMed

    Monti, Susanna; Carravetta, Vincenzo; Ågren, Hans

    2016-01-21

    The anchoring mechanism of cysteine to gold in water solution is characterized in detail by means of a combination of quantum chemistry (QC) and reactive classical molecular dynamics (RC-MD) calculations. A possible adsorption-reaction route is proposed, through RC-MD simulations based on a modified version of the protein reactive force field (ReaxFF), in which gold-protein interactions have been included after accurate parametrization at the QC level. The computational results confirm recent experimental findings regarding the mechanism as a two-step binding, namely, a slow physisorption followed by a fast chemisorption. The reaction barriers are estimated through the nudged elastic band approach and checked by QC calculations. Surface reconstructions, induced by the strong adsorption of the molecule, are identified, and their role, as further adsorbate stabilizers, is properly disclosed. The satisfactory agreement with QC data and experiments confirm the reliability of the simulations and the unique opportunity they provide to follow locally molecule adsorption on selected materials.

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

    SciTech Connect

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

    1991-07-01

    This paper reports on a potentially important source of large-pressure oscillations in combustors that is an instability induced by the interactions between large-scale vortex structures, acoustic waves, and chemical energy release. To study these interactions, we have performed time-dependent, compressible numerical simulations of the flow field in an idealized ramjet consisting of an axisymmetric inlet and combustor and a choked nozzle. Both reactive and nonreactive flows have been simulated. The nonreactive flow calculations show complex interactions among the natural instability frequency of the shear layer at the inlet-combustor junction and the acoustics of both the inlet and the combustor. Vortex shedding occurs at the natural instability frequency of the shear layer but vortex mergings are affected by the acoustic frequencies of the system. The entire flow oscillates at a low frequency that corresponds to that of a quarter-wave mode in the inlet. For the particular reactive flow case studies, energy release alters the flow field substantially.

  9. 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.

  10. High-speed LWR transients simulation for optimizing emergency response

    SciTech Connect

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

    1984-11-19

    The purpose of computer-assisted emergency response in nuclear power plants, and the requirements for achieving such a response, are presented. An important requirement is the attainment of realistic high-speed plant simulations at the reactor site. Currently pursued development programs for plant simulations are reviewed. Five modeling principles are established and a criterion is presented for selecting numerical procedures and efficient computer hardware to achieve high-speed simulations. A newly developed technology for high-speed power plant simulation is described and results are presented. It is shown that simulation speeds ten times greater than real-time process-speeds are possible, and that plant instrumentation can be made part of the computational loop in a small, on-site minicomputer. Additional technical issues are presented which must still be resolved before the newly developed technology can be implemented in a nuclear power plant.

  11. 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.

  12. Simulation of transients and transport in plasma processing reactors

    NASA Astrophysics Data System (ADS)

    Subramonium, Pramod

    Low temperature, high plasma density reactors are widely used for etching and deposition during microelectronics fabrication. As the wafer size increases, the requirements for azimuthal symmetry and side-to-side uniformity become more stringent. The development of plasma equipment models (PEMs) for investigating chemical, physical, and engineering scaling issues for plasma processing has significantly advanced in the recent years. PEMs in two and three dimensions have been developed with the goals of both investigating basic physical processes and for use in the design of plasma equipment. In spite of the success of these activities, issues related to three-dimensional (3D) phenomena have come to the forefront and cannot be adequately addressed by the present generation of PEMs. To design reactors with good side-to-side symmetry, design engineers require 3D information of plasma properties. The lack of inexpensive azimuthal measurement techniques for plasma properties in inductively coupled plasma (ICP) reactors makes it more difficult for experiments to provide this information. In this thesis, two-dimensional (2D) and 3D hybrid models were developed to investigate transient phenomena (time variation of plasma properties) during pulsed operation of ICP reactors. Employing the 2D model, it was demonstrated that utilizing transients during pulsed operation, energetic negative ions can be extracted from pulsed ICPs that can aid in reducing charge buildup on wafers. Energetic negative ions can be extracted from Ar/Cl2 pulsed ICPs with pulsed low frequency (1--2 MHz) substrate biases. Employing the 3D model, the impact of asymmetric pumping on plasma properties during continuous wave (CW) ICP operation and the effect of transients on these flow-induced asymmetries were quantified. Asymmetric pumping results in non-uniform species densities, which then feed back through plasma conductivity making the power deposition azimuthally asymmetric. The asymmetries in plasma

  13. Cross-section generation methodology for three-dimensional transient reactor simulation

    SciTech Connect

    Watson, J.; Ivanov, K.; Macian, R.; Baratta, A.

    1997-12-01

    An important aspect of three-dimensional transient reactor calculations is the cross-section modeling algorithm. Based on our experience in transient simulations of different accident scenarios with Pennsylvania State University`s coupled code TRAC-PF1/NEM, an original cross-section generation methodology was developed and tested. Well-known features were combined with new developments to achieve an accurate and efficient coupled three-dimensional kinetics/thermal-hydraulic system modeling. Our approach is designed to describe both initial steady state and the entire range of conditions expected during a transient. It differs from the existing cross-section generation procedures in both history and instantaneous models.

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

    DOE PAGES

    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.

  15. ESCRIPT-RT: Reactive transport simulation in PYTHON using ESCRIPT

    NASA Astrophysics Data System (ADS)

    Poulet, T.; Gross, L.; Georgiev, D.; Cleverley, J.

    2012-08-01

    We present ESCRIPT-RT, a new reactive transport simulation code for fully saturated porous media which is based on a finite element method (FEM) combined with three other components: (i) a Gibbs minimisation solver for equilibrium modelling of fluid-rock interactions, (ii) an equation of state for pure water to calculate fluid properties and (iii) a thermodynamically consistent material database to determine rocks' material properties. Using decoupling of most of the standard governing equations, this code solves sequentially for temperature, pressure, mass transport and chemical equilibrium. In contrast, pressure and Darcy flow velocities are solved as a coupled system. The reactive transport itself is performed using the masses of chemical elements instead of chemical species. In such way it requires less computing memory and time than the majority of other packages. The code is based on ESCRIPT, a parallelised platform which supports efficient stepwise simulation of realistic geodynamic scenarios at multiple scales. It is particularly suitable to analyse hydrothermal systems involving geometrically complex geological structures with strong permeability contrasts and subject to complex fluid-rock chemical interactions. The modular architecture of the code and its high level Python interface also provide flexibility for modellers who can easily modify or add new feedbacks between the different physical processes. In addition, the implemented abstract user interface allows geologists to run the code without knowledge of the underlying numerical implementation. As an example we show the simulation of hydrothermal gold precipitation in a granite-greenstone geological sequence, which illustrates the important coupling between thermal response and mass transfer to the localisation of gold.

  16. Contribution to SER Prediction: A New Metric Based on RC Transient Simulations

    NASA Astrophysics Data System (ADS)

    Micolau, G.; Castellani-Coulie, K.; Aziza, H.; Portal, J.-M.

    2012-08-01

    This work focuses on speeding up simulation time of SEU systematic detection in a 90 nm SRAM cell. Simulations were run in order to validate a simplified approach based on the injection of a noise source current at the sensitive node of an analytical RC circuit. Moreover, a new SEU reliability metric, mandatory for reliability studies, is introduced. It is based on based on transient I-V simulations.

  17. Kinetics Modeling and Numerical Simulation of Reactive Materials

    NASA Astrophysics Data System (ADS)

    Yoo, Sunhee; Stewart, D. Scott; Lambert, David E.; Choi, Sunjin

    2011-06-01

    Simulations with reduced kinetic models are used to study shock ignition and detonation in reactive materials that may support non-classical detonation. Porous aluminum Teflon oxidizer mixtures that support combustion reactions in air are considered, as a member of a class of materials with intrinsic interest. We recast a phenomenological theory with realistic kinetics with end products; AlF3, C and CO2. Intermediate products include at least thirty elementary reactions; a sub-set can be selected to simplify, but a hard problem remains. We use the multi-scale asymptotic ``G-scheme'' proposed by M. Valorani, S. Paolucci and reduce a dynamical system consisting of the intermediate reactions and rates, conservation laws and porosity evolution. Results of the multi-species evolution and its impact on rapid self-oxidizing combustion and possible detonation conditions and the computational methods are presented. Supported by AFRL/RW and DTRA.

  18. Numerical simulation and experimental observations of initial friction transients

    SciTech Connect

    Hughes, D.A.; Weingarten, L.I.; Dawson, D.B.

    1995-07-01

    Experiments were performed to better understand the sliding frictional behavior between metals under relatively high shear and normal forces. Microstructural analyses were done to estimate local near-surface stress and strain gradients. The numerical simulation of the observed frictional behavior was based on a constitutive model that uses a state variable approach.

  19. 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

  20. Guanosine radical reactivity explored by pulse radiolysis coupled with transient electrochemistry.

    PubMed

    Latus, A; Alam, M S; Mostafavi, M; Marignier, J-L; Maisonhaute, E

    2015-06-04

    We follow the reactivity of a guanosine radical created by a radiolytic electron pulse both by spectroscopic and electrochemical methods. This original approach allows us to demonstrate that there is a competition between oxidation and reduction of these intermediates, an important result to further analyse the degradation or repair pathways of DNA bases.

  1. Simulation Model for Prediction of Transient Performance Characteristics of Single-Phase Shaded Pole Motor

    NASA Astrophysics Data System (ADS)

    Sarac, Vasilija; Atanasova-Pacemska, Tatjana

    2016-07-01

    Paper proposes mathematical model of single phase shaded pole motor suitable for analysis of motor dynamic behavior. Derived mathematical model from d-q reference frame theory is applied at motor simulation model. Derived simulation model enables analysis of transient performance characteristics of motor currents, speed and electromagnetic torque under different operating regimes. Obtained results from the simulation are compared with data from analytical calculations based on method of symmetrical components and data from experiment for the purpose of verification of the simulation model. Simulation model is useful for studying the effect of parameters on motor starting and running characteristics at different types of loads.

  2. 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

  3. 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

  4. Transient state impregnation simulation of dual scale porosity fibrous mediums

    NASA Astrophysics Data System (ADS)

    Laine, Bertrand; Beauchene, Pierre; Boust, Fabrice; Boisse, Philippe; Chinesta, Fransisco

    2007-04-01

    The RTM/LRI-like processes have gained popularity in the preparation of fibre-reinforced polymer matrix composites because of their high efficiency, low pollution and good reproducibility. With the industry willing to produce more and more complex shape parts with a high fiber volume fraction, void formation is still an open problem in term of prediction. Furthermore, simulation of infusion processes with high permeability draining mediums and very low permeability fabrics is an issue. In this paper, we propose to apply the Constrained Natural Element Method to the resolution of both Stokes and Brinkman equations with flow front progression.

  5. Integration of a Microbial Metabolism Model with a Groundwater Flow and Reactive Transport Model for Simulation of In Situ Biogeochemistry

    NASA Astrophysics Data System (ADS)

    Fang, Y.; Scheibe, T. D.; Garg, S.; Mahadevan, R.; Long, P. E.; Lovley, D. R.

    2008-05-01

    It is challenging to identify and predict complex processes and their interactions for the fate of subsurface contaminants under dynamic natural attenuation or engineered bioremediation conditions in which the activity of microorganisms often play an important role. Conventional reactive transport models often ignore the microbial effects or simulate the microbial effects with static growth yield and constant reaction rate parameters over simulated conditions, while in reality microorganisms can dynamically modify their functionality in response to changing environmental conditions. Constraint-based in silico models, using genomic data and multiple- pathway reaction networks, have been shown to be able to simulate transient metabolism of some well studied microorganisms and identify growth rate and substrate uptake rates under different growth conditions. These rates can be identified and used to replace important microbially-mediated reaction rates in a reactive transport model using local geochemical conditions as constraints. We present the development of a novel simulation code that integrates a constraint-based in silico model with a state-of-the-art flow and reactive transport model and show preliminary results from the integrated model.

  6. Observation of transient electric fields in particle-in-cell simulation of capacitively coupled discharges

    SciTech Connect

    Sharma, S. Mishra, S. K.; Kaw, Predhiman K.

    2014-07-15

    The analytical prediction of the presence of transient electric field regions between the bulk plasma and sheath edge in radio frequency capacitively coupled plasma (RF-CCP) discharges has been reported by Kaganovich [Phys. Rev. Lett. 89, 265006 (2002)]. In this paper, we have used the semi-infinite particle-in-cell (PIC) simulation technique to verify the theoretical prediction for the existence of transient electric field in the linear regime; it is shown that the PIC simulation results are in good agreement with the results predicted by analytical model in this regime. It is also demonstrated that the linear theory overestimates the transient electric field as one moves from linear to weakly nonlinear regime. The effect of applied RF current density and electron temperature on evolution of transition field and phase mixing regime has been explored.

  7. Transient simulation of the combustion of fuel-lean hydrogen/air mixtures in platinum-coated channels

    NASA Astrophysics Data System (ADS)

    Michelon, Nicola; Mantzaras, John; Canu, Paolo

    2015-07-01

    The start-up of platinum-coated, hydrogen-fuelled planar channels with heights of 1 mm is investigated numerically using 2-D transient simulations with detailed hetero-/homogeneous chemistry, heat conduction in the solid wall and surface radiation heat transfer. Simulations encompass pressures of 1 and 5 bar and fuel-lean H2/air equivalence ratios of 0.10 to 0.28. Catalytic ignition is inhibited by rising pressure and increasing hydrogen concentration. However, at temperatures above the catalytic ignition temperature Tign, the dependencies of the heterogeneous reactivity reverse, showing a positive order ∼1.5 with respect to hydrogen concentration and an overall positive pressure order of ∼0.97. Despite the longer catalytic ignition times for the larger equivalence ratios, the times required to reach steady state are shorter at larger stoichiometries due to their enhanced catalytic reactivity at T > Tign and the resulting higher exothermicity. Following catalytic ignition, the wall temperatures eventually attain superadiabatic values due to the diffusional imbalance of hydrogen. Homogeneous chemistry considerably moderates the superadiabatic surface temperatures at 5 bar, as the gaseous combustion zone extends parallel to the channel wall and thus shields the catalyst surface from the hydrogen-rich channel core. Furthermore, gas-phase chemistry reduces the steady-state times and substantially increases the hydrogen conversion.

  8. 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.

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

    SciTech Connect

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

    2016-06-08

    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.

  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. 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.

  12. Heat stress hardening of oriental armyworms is induced by a transient elevation of reactive oxygen species during sublethal stress.

    PubMed

    Matsumura, Takashi; Matsumoto, Hitoshi; Hayakawa, Yoichi

    2017-09-05

    Pre-exposure to mild heat stress enhances the thermotolerance of insects. Stress hardening is a beneficial physiological plasticity, but the mechanism underlying it remains elusive. Here we report that reactive oxygen species (ROS) concentrations were quickly and transiently elevated in the armyworms, Mythimna separata, by exposing them to 40°C, but not other tested temperatures. Larvae exposed to 40°C had subsequently elevated antioxidant activity and the highest survival of all tested heating conditions. The elevation of ROS after lethal heating at 44°C for 1 h was approximately twofold compared to heating at 40°C. Injection of an optimal amount of hydrogen peroxide (H2 O2 ) similarly caused sequential elevation of ROS and antioxidant activity in the test larval hemolymph, which led to significantly enhanced survival after lethal heat stress. The H2 O2 -induced thermotolerance was abolished by coinjection of potent antioxidants such as ascorbic acid or N-acetylcysteine. Both preheating at 40°C and H2 O2 injection enhanced expression of genes encoding superoxide dismutase 1, catalase, and heat shock protein 70 in the fat body of test larvae, indicating the adequate heat stress induced a transient elevation of ROS, followed by upregulation of antioxidant activity. We infer that thermal stress hardening is induced by a small timely ROS elevation that triggers a reduction-oxidation signaling mechanism. © 2017 Wiley Periodicals, Inc.

  13. Transient analysis of distribution class Adaptive Var Compensators: Simulation and field test results

    SciTech Connect

    Kagalwala, R.A.; Venkata, S.S.; El-Sharkawi, M.A.; Butler, N.G.; Van Leuven, A.; Rodriguez, A.P.; Kerszenbaum, I.; Smith, D.

    1995-04-01

    Simulation studies are performed to analyze the transient behavior of the Adaptive Var Compensator (AVC), a power electronic device installed at the distribution level, during its design, installation and field testing stages. The simulation model includes detailed models for power apparatus, power semiconductor devices and low signal level electronics. Hence, by using this model, a wide range of simulation studies which contribute towards the development of the AVC and its effectiveness in the field can all be performed on the same platform. A new power electronics simulator called SABER has proven to be very effective for this study because of its model-independent structure and extensive library that covers various disciplines of engineering. The simulation studies are aimed at gaining a better understanding of the interaction between the AVC and the distribution system. They cover a range of phenomena such as switching transients due to mechanical capacitor bank closing, fast transients due to reverse recovery of the power diodes of the AVC, power system harmonics and voltage flicker problem. This paper also briefly describes the criteria for selection of the simulation tool and the models developed.

  14. 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).

  15. 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.

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

    NASA Technical Reports Server (NTRS)

    Barnes, Jeffrey R.; Pollack, James B.; Haberle, Robert M.; Leovy, Conway B.; Zurek, Richard W.; Lee, Hilda; Schaeffer, James

    1993-01-01

    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.

  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. Adaptive Time Stepping for Transient Network Flow Simulation in Rocket Propulsion Systems

    NASA Technical Reports Server (NTRS)

    Majumdar, Alok K.; Ravindran, S. S.

    2017-01-01

    Fluid and thermal transients found in rocket propulsion systems such as propellant feedline system is a complex process involving fast phases followed by slow phases. Therefore their time accurate computation requires use of short time step initially followed by the use of much larger time step. Yet there are instances that involve fast-slow-fast phases. In this paper, we present a feedback control based adaptive time stepping algorithm, and discuss its use in network flow simulation of fluid and thermal transients. The time step is automatically controlled during the simulation by monitoring changes in certain key variables and by feedback. In order to demonstrate the viability of time adaptivity for engineering problems, we applied it to simulate water hammer and cryogenic chill down in pipelines. Our comparison and validation demonstrate the accuracy and efficiency of this adaptive strategy.

  20. CFD simulations of transient load change on a high head Francis turbine

    NASA Astrophysics Data System (ADS)

    Jakobsen, Ken-Robert G.; Aasved Holst, Martin

    2017-01-01

    Motivated by the importance of better understanding the structural integrity of high-head hydraulic turbines operating at intermittent conditions, complete 360º steady-state and transient simulations of a Francis turbine are presented in this paper. The main target of the work has been to investigate different numerical approaches such as mesh deformation for different operating conditions. Steady-state simulations were performed at the best efficiency point (BEP) and used as initial conditions for the transient simulations considering load rejection from BEP to part load (BEP2PL) and during load acceptance from BEP to high load (BEP2HL). Simulation results were compared with experimental data available for the Francis-99 project where close agreement was found for the mesh independent solution. The transient load analyses showed general trends in accordance with the measurement reports, especially for the pressure in vaneless space that is of high importance regarding RSI effects. Some deviations were identified for the net head at load rejection for which further investigations will be conducted. All CFD simulations were performed at model scale with ANSYS CFX v. 17 at either 96 or 120 cores (2.60 GHz). The immersed boundary technique was tested during the initial stages of the project, but had to be abandoned due to severe memory requirements. Pressure amplitudes and other instantaneous results were not considered.

  1. Numerical solutions of reactive fluid flows during postignition transients in hybrid rocket systems.

    NASA Technical Reports Server (NTRS)

    Hung, W. S. Y.; Chen, C. S.; Haviland, J. K.

    1972-01-01

    A computational method has been developed for the study of the post-ignition transients in hybrid rocket systems. The particular system chosen consisted of a gaseous oxidizer flowing within a tube of solid fuel, resulting in heterogeneous combustion. With the appropriate assumptions, two-dimensional, time-dependent conservation equations were derived for the reacting gas phase, and for the solid phase, in a cylindrical coordinate system. These were then programmed for numerical computation, using two implicit finite-difference schemes, the Lax-Wendroff scheme for the gas phase, and the Crank-Nicolson scheme for the solid phase. Appropriate initial and boundary conditions were represented, including heat and mass conservation at the interface between gas and solid. Initially, no attempt was made to relate the recession rate at the surface to the surface temperature, or to include heat transfer by radiation. A simple case was selected for preliminary calculations, with aluminum and oxygen as fuel and oxidizer, and aluminum oxide as the product.

  2. Numerical simulation of pool boiling for steady state and transient heating

    SciTech Connect

    He, Ying; Shoji, Masahiro; Maruyama, Shigeo

    1999-07-01

    It's believed that the macrolayer plays an important role in nucleate and transition boiling heat transfer at high heat flux. Many experiments have been carried out to support the macrolayer evaporation model, however, little has been conducted in the numerical simulation of boiling heat transfer. In this study, based on the macrolayer evaporation model of Maruyama et al. (1992), a numerical simulation of pool boiling for steady state was carried out. The key points of the simulation are: (1) It is modeled that the macrolayer containing vapor stems occupies the region immediately next to the wall and that the vapor stems are formed on the active cavity sites. (2) Not only does the evaporation occur at the vapor bubble-macrolayer interface, but also at the liquid-vapor stem interface. (3) The macrolayers form periodically. No liquid is supplied to the macrolayers during the hovering period. While the vapor mass departs from the surface, the macrolayers replenish immediately despite the complicity of the transition period between the departures of two vapor masses. The major results are: (1) The boiling curves of water and FC-72 (C{sub 6}F{sub 14}) were reasonably predicted. (2) The temporal variations in surface temperature for different boiling regimes were obtained. Secondly, the simulation of transient pool boiling was conducted. It was realized with following assumptions: (1) The macrolayer evaporation model can be extended to the transient pool boiling. The macrolayer forms cyclically and its thickness is determined by the surface heat flux when the vapor mass takes off. (2) One-dimensional transient heat conduction within the heater coupled with the macrolayer model was considered. Being employed explicit FDM, the instantaneous surface temperature can be obtained. Therefore, the instantaneous heat flux can be calculated by applying the surface temperature into the macrolayer model. (3) In the transition-boiling regime, the initial thickness of macrolayer was

  3. Erosion simulation of first wall beryllium armour under ITER transient heat loads

    NASA Astrophysics Data System (ADS)

    Bazylev, B.; Janeschitz, G.; Landman, I.; Pestchanyi, S.; Loarte, A.

    2009-04-01

    The beryllium is foreseen as plasma facing armour for the first wall in the ITER in form of Be-clad blanket modules in macrobrush design with brush size about 8-10 cm. In ITER significant heat loads during transient events (TE) are expected at the main chamber wall that may leads to the essential damage of the Be armour. The main mechanisms of metallic target damage remain surface melting and melt motion erosion, which determines the lifetime of the plasma facing components. Melting thresholds and melt layer depth of the Be armour under transient loads are estimated for different temperatures of the bulk Be and different shapes of transient loads. The melt motion damages of Be macrobrush armour caused by the tangential friction force and the Lorentz force are analyzed for bulk Be and different sizes of Be-brushes. The damage of FW under radiative loads arising during mitigated disruptions is numerically simulated.

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

    SciTech Connect

    R. L. Williamson

    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: 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. 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. Simulation of solute transport in a mountain pool-and-riffle stream: a transient storage model.

    USGS Publications Warehouse

    Bencala, K.E.; Walters, R.A.

    1983-01-01

    A transient storage model, which couples dead zones with the one-dimensional convection-dispersion equation, simulates the general characteristics of the solute transport behavior and a set of simulation parameters were determined that yield an adequate fit to the data. However, considerable uncertainty remains in determining physically realistic values of these parameters. The values of the simulation parameters used are compared to values used by other authors for other streams. The comparison supports, at least qualitatively, the determined parameter values. -from Authors

  6. 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

  7. 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

  8. 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.

  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. 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.

  11. Transient molecular dynamics simulations of liquid viscosity for nonpolar and polar fluids.

    PubMed

    Thomas, Jason C; Rowley, Richard L

    2011-01-14

    A transient molecular dynamics (TMD) method for obtaining fluid viscosity is extended to multisite, force-field models of both nonpolar and polar liquids. The method overlays a sinusoidal velocity profile over the peculiar particle velocities and then records the transient decay of the velocity profile. The viscosity is obtained by regression of the solution of the momentum equation with an appropriate constitutive equation and initial and boundary conditions corresponding to those used in the simulation. The transient velocity decays observed appeared to include both relaxation and retardation effects. The Jeffreys viscoelastic model was found to model accurately the transient responses obtained for multisite models for n-butane, isobutane, n-hexane, water, methanol, and 1-hexanol. TMD viscosities obtained for saturated liquids over a wide range of densities agreed well for the polar fluids, both with nonequilibrium molecular dynamics (NEMD) results using the same force-field models and with correlations based on experimental data. Viscosities obtained for the nonpolar fluids agreed well with the experimental and NEMD results at low to moderate densities, but underpredicted experimental values at higher densities where shear-thinning effects and viscous heating may impact the TMD simulations.

  12. Transient aerodynamic forces on a fighter model during simulated approach and landing with thrust reversers

    NASA Technical Reports Server (NTRS)

    Humphreys, A. P.; Paulson, J. W., Jr.; Kemmerly, G. T.

    1988-01-01

    Previous wind tunnel tests of fighter configurations have shown that thrust reverser jets can induce large, unsteady aerodynamic forces and moments during operation in ground proximity. This is a concern for STOL configurations using partial reversing to spoil the thrust while keeping the engine output near military (MIL) power during landing approach. A novel test technique to simulate approach and landing was developed under a cooperative Northrop/NASA/USAF program. The NASA LaRC Vortex Research Facility was used for the experiments in which a 7-percent F-18 model was moved horizontally at speeds of up to 100 feet per second over a ramp simulating an aircraft to ground rate of closure similar to a no-flare STOL approach and landing. This paper presents an analysis of data showing the effect of reverser jet orientation and jet dynamic pressure ratio on the transient forces for different angles of attack, and flap and horizontal tail deflection. It was found, for reverser jets acting parallel to the plane of symmetry, that the jets interacted strongly with the ground, starting approximately half a span above the ground board. Unsteady rolling moment transients, large enough to cause the probable upset of an aircraft, and strong normal force and pitching moment transients were measured. For jets directed 40 degrees outboard, the transients were similar to the jet-off case, implying only minor interaction.

  13. Assessing Statistical Uncertainties of Rare Events in Reactive Molecular Dynamics Simulations.

    PubMed

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

    2017-09-12

    Reactive molecular dynamics (MD) simulations are a versatile tool which allow for studying reaction pathways and rates simultaneously. However, most reactions will be observed only a few times in such a simulation due to computational limitations or slow kinetics, and it is unclear how this will influence the obtained rate constants. Therefore, we propose a method based on the Poisson distribution to assess the statistical uncertainty of reaction rate constants obtained from reactive MD simulations.

  14. 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.

  15. Simulation and Test Study on Very Fast Transient Overvoltage in 1000kV GIS Substation

    NASA Astrophysics Data System (ADS)

    Han, Bin; Lin, Jiming; Ban, Liangeng; Wang, Hao; Li, Zhibing; Xiang, Zutao

    2017-05-01

    Disconnector switching in gas insulated switchgear (GIS) generates very fast transient overvoltage (VFTO). VFTO may damage the insulation of GIS equipment. This paper studies the VFTO of a 1000kV GIS substation. The simulation models are obtained according to the configuration of GIS. Operation modes of disconnector were summarized. The characteristics of VFTO were obtained. During the system commissioning test of the substation, VFTO were measured during disconnector switching. Comparison was made between the test and simulation results. The simulation results were in agreement with the test results. The accuracy of the simulation model is verified. Simulation and test study shows that it is safe to do switching operation of disconnector in this GIS substation without damping resistor.

  16. 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.

  17. Dynamic Linear Solver Selection for Transient Simulations Using Multi-label Classifiers

    DTIC Science & Technology

    2012-01-01

    Conference on Computational Science, ICCS 2012 Dynamic linear solver selection for transient simulations using multi-label classifiers Paul R. Eller ...preconditioned linear solver as the output. Email addresses: Paul.R.Eller@usace.army.mil (Paul R. Eller ), Ruth.C.Cheng@usace.army.mil (Jing-Ru C...unclassified c. THIS PAGE unclassified Standard Form 298 (Rev. 8-98) Prescribed by ANSI Std Z39-18 1524 Paul R. Eller et al. / Procedia

  18. 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.

  19. Research on numerical simulation and protection of transient process in long-distance slurry transportation pipelines

    NASA Astrophysics Data System (ADS)

    Lan, G.; Jiang, J.; Li, D. D.; Yi, W. S.; Zhao, Z.; Nie, L. N.

    2013-12-01

    The calculation of water-hammer pressure phenomenon of single-phase liquid is already more mature for a pipeline of uniform characteristics, but less research has addressed the calculation of slurry water hammer pressure in complex pipelines with slurry flows carrying solid particles. In this paper, based on the developments of slurry pipelines at home and abroad, the fundamental principle and method of numerical simulation of transient processes are presented, and several boundary conditions are given. Through the numerical simulation and analysis of transient processes of a practical engineering of long-distance slurry transportation pipeline system, effective protection measures and operating suggestions are presented. A model for calculating the water impact of solid and fluid phases is established based on a practical engineering of long-distance slurry pipeline transportation system. After performing a numerical simulation of the transient process, analyzing and comparing the results, effective protection measures and operating advice are recommended, which has guiding significance to the design and operating management of practical engineering of longdistance slurry pipeline transportation system.

  20. 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.

  1. A Precision and High-Speed Behavioral Simulation Method for Transient Response and Frequency Characteristics of Switching Converters

    NASA Astrophysics Data System (ADS)

    Sai, Toru; Sugimoto, Shoko; Sugimoto, Yasuhiro

    We propose a fast and precise transient response and frequency characteristics simulation method for switching converters. This method uses a behavioral simulation tool without using a SPICE-like analog simulator. The nonlinear operation of the circuit is considered, and the nonlinear function is realized by defining the nonlinear formula based on the circuit operation and by applying feedback. To assess the accuracy and simulation time of the proposed simulation method, we designed current-mode buck and boost converters and fabricated them using a 0.18-µm high-voltage CMOS process. The comparison in the transient response and frequency characteristics among SPICE, the proposed program on a behavioral simulation tool which we named NSTVR (New Simulation Tool for Voltage Regulators) and experiments of fabricated IC chips showed good agreement, while NSTVR was more than 22 times faster in transient response and 85 times faster in frequency characteristics than SPICE in CPU time in a boost converter simulation.

  2. Transient Influx of nickel in root mitochondria modulates organic acid and reactive oxygen species production in nickel hyperaccumulator Alyssum murale.

    PubMed

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

    2013-03-08

    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.

  3. 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

  4. Simulation of air admission in a propeller hydroturbine during transient events

    NASA Astrophysics Data System (ADS)

    Nicolle, J.; Morissette, J.-F.

    2016-11-01

    In this study, multiphysic simulations are carried out in order to model fluid loading and structural stresses on propeller blades during startup and runaway. It is found that air admission plays an important role during these transient events and that biphasic simulations are therefore required. At the speed no load regime, a large air pocket with vertical free surface forms in the centre of the runner displacing the water flow near the shroud. This significantly affects the torque developed on the blades and thus structural loading. The resulting pressures are applied to a quasi-static structural model and good agreement is obtained with experimental strain gauge data.

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

    NASA Astrophysics Data System (ADS)

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

    1994-06-01

    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.

  6. 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.

  7. Reactivity of Free Malondialdehyde during In Vitro Simulated Gastrointestinal Digestion.

    PubMed

    Vandemoortele, Angelique; Babat, Pinar; Yakubu, Mariam; De Meulenaer, Bruno

    2017-03-15

    An aqueous buffer, a saturated glycerol triheptanoate oil, and a Tween 20 stabilized fully hydrogenated coconut oil-in-water emulsion, all spiked with malondialdehyde, were subjected to in vitro digestion. A dynamic equilibrium between malondialdehyde, its aldol self-condensation products, and its hydrolytic cleavage products was observed. This equilibrium depended upon the kind of sample and the temperature at which these samples were preincubated during 24 h. The presence of oil during gastric digestion protected the aldol self-condensation and cleavage products from conversion to malondialdehyde, which occurred in the aqueous acidic gastric chyme. In parallel, the presence of oil enhanced the reactivity of malondialdehyde throughout the gastrointestinal digestion process. Malondialdehyde recoveries after digestion varied between 42 and 90%, depending upon the model system studied, with the aldol self-condensation as the main reaction pathway. In conclusion, this study revealed that malondialdehyde is a very reactive molecule whose reactivity does not stop at the point of ingestion.

  8. String flash-boiling in gasoline direct injection simulations with transient needle motion

    SciTech Connect

    Baldwin, Eli T.; Grover, Jr., Ronald O.; Parrish, Scott E.; Duke, D. J.; Matusik, K. E.; Powell, C. F.; Kastengren, A. L.; Schmidt, D. P.

    2016-09-06

    A computational study was performed to investigate the influence of transient needle motion on gasoline direct injection (GDI) internal nozzle flow and near-field sprays. Simulations were conducted with a compressible Eulerian flow solver modeling liquid, vapor, and non-condensable gas phases with a diffuse interface. Variable rate generation and condensation of fuel vapor were captured using the homogeneous relaxation model (HRM). The non-flashing (spray G) and flashing (spray G2) conditions specified by the Engine Combustion Network were modeled using the nominal spray G nozzle geometry and transient needle lift and wobble were based upon ensemble averaged x-ray imaging preformed at Argonne National Lab. The minimum needle lift simulated was 5 μm and dynamic mesh motion was achieved with Laplacian smoothing. The results were qualitatively validated against experimental imaging and the experimental rate of injection profile was captured accurately using pressure boundary conditions and needle motion to actu- ate the injection. Needle wobble was found to have no measurable effect on the flow. Low needle lift is shown to result in vapor generation as fuel rushes past the needle. In conclusion, the internal injector flow is shown to contain many transient and interacting vortices which cause perturbations in the spray angle, fluctuations in the mass flux, and frequently result in string flash-boiling.

  9. String flash-boiling in gasoline direct injection simulations with transient needle motion

    DOE PAGES

    Baldwin, Eli T.; Grover, Jr., Ronald O.; Parrish, Scott E.; ...

    2016-09-06

    A computational study was performed to investigate the influence of transient needle motion on gasoline direct injection (GDI) internal nozzle flow and near-field sprays. Simulations were conducted with a compressible Eulerian flow solver modeling liquid, vapor, and non-condensable gas phases with a diffuse interface. Variable rate generation and condensation of fuel vapor were captured using the homogeneous relaxation model (HRM). The non-flashing (spray G) and flashing (spray G2) conditions specified by the Engine Combustion Network were modeled using the nominal spray G nozzle geometry and transient needle lift and wobble were based upon ensemble averaged x-ray imaging preformed at Argonnemore » National Lab. The minimum needle lift simulated was 5 μm and dynamic mesh motion was achieved with Laplacian smoothing. The results were qualitatively validated against experimental imaging and the experimental rate of injection profile was captured accurately using pressure boundary conditions and needle motion to actu- ate the injection. Needle wobble was found to have no measurable effect on the flow. Low needle lift is shown to result in vapor generation as fuel rushes past the needle. In conclusion, the internal injector flow is shown to contain many transient and interacting vortices which cause perturbations in the spray angle, fluctuations in the mass flux, and frequently result in string flash-boiling.« less

  10. Ultrafast laser processing of copper: A comparative study of experimental and simulated transient optical properties

    NASA Astrophysics Data System (ADS)

    Winter, Jan; Rapp, Stephan; Schmidt, Michael; Huber, Heinz P.

    2017-09-01

    In this paper, we present ultrafast measurements of the complex refractive index for copper up to a time delay of 20 ps with an accuracy <1% at laser fluences in the vicinity of the ablation threshold. The measured refractive index n and extinction coefficient k are supported by a simulation including the two-temperature model with an accurate description of thermal and optical properties and a thermomechanical model. Comparison of the measured time resolved optical properties with results of the simulation reveals underlying physical mechanisms in three distinct time delay regimes. It is found that in the early stage (-5 ps to 0 ps) the thermally excited d-band electrons make a major contribution to the laser pulse absorption and create a steep increase in transient optical properties n and k. In the second time regime (0-10 ps) the material expansion influences the plasma frequency, which is also reflected in the transient extinction coefficient. In contrast, the refractive index n follows the total collision frequency. Additionally, the electron-ion thermalization time can be attributed to a minimum of the extinction coefficient at ∼10 ps. In the third time regime (10-20 ps) the transient extinction coefficient k indicates the surface cooling-down process.

  11. Model-free simulations of turbulent reactive flows

    NASA Technical Reports Server (NTRS)

    Givi, Peyman

    1989-01-01

    The current computational methods for solving transport equations of turbulent reacting single-phase flows are critically reviewed, with primary attention given to those methods that lead to model-free simulations. In particular, consideration is given to direct numerical simulations using spectral (Galerkin) and pseudospectral (collocation) methods, spectral element methods, and Lagrangian methods. The discussion also covers large eddy simulations and turbulence modeling.

  12. 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

  13. 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.

  14. 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.

  15. Simulation of the Francis-99 Hydro Turbine During Steady and Transient Operation

    NASA Astrophysics Data System (ADS)

    Dewan, Yuvraj; Custer, Chad; Ivashchenko, Artem

    2017-01-01

    Numerical simulation of the Francis-99 hydroturbine with correlation to experimental measurements are presented. Steady operation of the hydroturbine is analyzed at three operating conditions: the best efficiency point (BEP), high load (HL), and part load (PL). It is shown that global quantities such as net head, discharge and efficiency are well predicted. Additionally, time-averaged velocity predictions compare well with PIV measurements obtained in the draft tube immediately downstream of the runner. Differences in vortex rope structure between operating points are discussed. Unsteady operation of the hydroturbine from BEP to HL and from BEP to PL are modeled. It is shown that simulation methods used to model the steady operation produce predictions that correlate well with experiment for transient operation. Time-domain unsteady simulation is used for both steady and unsteady operation. The full-fidelity geometry including all components is meshed using an unstructured polyhedral mesh with body-fitted prism layers. Guide vane rotation for transient operation is imposed using fully-conservative, computationally efficient mesh morphing. The commercial solver STAR-CCM+ is used for all portions of the analysis including meshing, solving and post-processing.

  16. A predictive controller based on transient simulations for controlling a power plant

    NASA Astrophysics Data System (ADS)

    Svingen, B.

    2016-11-01

    A predictive governor based on an embedded, online transient simulation was commissioned at Tonstad power plant in Norway in December 2014. This governor controls each individual turbine governor by feeding them modified setpoints. Tonstad power plant consists of 4 × 160 MW + 1 × 320 MW high head Francis turbines. With a yearly production of 3888 GWh, it is the largest in Norway. The plant is a typical high head Norwegian plant with very long tunnels and correspondingly active dynamic behaviour. This new governor system continuously simulates the entire plant, and appropriate actions are taken automatically by special algorithms. The simulations are based on the method of characteristics (MOC). The governing system has been in full operational mode since December 19 2014. The testing period also included special acceptance tests to be able to deliver FRR, both on the Nordic grid and on DC cable to Denmark. Although in full operational mode, this system is still a prototype under constant development. It shows a new way of using transient analysis that may become increasingly important in the future with added power from un-regulated sources such as wind, solar and bio.

  17. New chemical-DSMC method in numerical simulation of axisymmetric rarefied reactive flow

    NASA Astrophysics Data System (ADS)

    Zakeri, Ramin; Kamali Moghadam, Ramin; Mani, Mahmoud

    2017-04-01

    The modified quantum kinetic (MQK) chemical reaction model introduced by Zakeri et al. is developed for applicable cases in axisymmetric reactive rarefied gas flows using the direct simulation Monte Carlo (DSMC) method. Although, the MQK chemical model uses some modifications in the quantum kinetic (QK) method, it also employs the general soft sphere collision model and Stockmayer potential function to properly select the collision pairs in the DSMC algorithm and capture both the attraction and repulsion intermolecular forces in rarefied gas flows. For assessment of the presented model in the simulation of more complex and applicable reacting flows, first, the air dissociation is studied in a single cell for equilibrium and non-equilibrium conditions. The MQK results agree well with the analytical and experimental data and they accurately predict the characteristics of the rarefied flowfield with chemical reaction. To investigate accuracy of the MQK chemical model in the simulation of the axisymmetric flow, air dissociation is also assessed in an axial hypersonic flow around two geometries, the sphere as a benchmark case and the blunt body (STS-2) as an applicable test case. The computed results including the transient, rotational and vibrational temperatures, species concentration in the stagnation line, and also the heat flux and pressure coefficient on the surface are compared with those of the other chemical methods like the QK and total collision energy (TCE) models and available analytical and experimental data. Generally, the MQK chemical model properly simulates the chemical reactions and predicts flowfield characteristics more accurate rather than the typical QK model. Although in some cases, results of the MQK approaches match with those of the TCE method, the main point is that the MQK does not need any experimental data or unrealistic assumption of specular boundary condition as used in the TCE method. Another advantage of the MQK model is the

  18. Treatment with A2A receptor antagonist KW6002 and caffeine intake regulate microglia reactivity and protect retina against transient ischemic damage.

    PubMed

    Boia, Raquel; Elvas, Filipe; Madeira, Maria H; Aires, Inês D; Rodrigues-Neves, Ana C; Tralhão, Pedro; Szabó, Eszter C; Baqi, Younis; Müller, Christa E; Tomé, Ângelo R; Cunha, Rodrigo A; Ambrósio, António F; Santiago, Ana R

    2017-10-05

    Transient retinal ischemia is a major complication of retinal degenerative diseases and contributes to visual impairment and blindness. Evidences indicate that microglia-mediated neuroinflammation has a key role in the neurodegenerative process, prompting the hypothesis that the control of microglia reactivity may afford neuroprotection to the retina against the damage induced by ischemia-reperfusion (I-R). The available therapeutic strategies for retinal degenerative diseases have limited potential, but the blockade of adenosine A2A receptor (A2AR) emerges as candidate strategy. Therefore, we evaluated the therapeutic potential of a selective A2AR antagonist (KW6002) against the damage elicited by I-R. The administration of KW6002 after I-R injury reduced microglia reactivity and inflammatory response and afforded protection to the retina. Moreover, we tested the ability of caffeine, an adenosine receptor antagonist, in mediating protection to the retina in the I-R injury model. We demonstrated that caffeine administration dually regulated microglia reactivity and cell death in the transient retinal ischemic model, depending on the reperfusion time. At 24 h of reperfusion, caffeine increased microglial reactivity, inflammatory response and cell death elicited by I-R. However, at 7 days of reperfusion, caffeine administration decreased microglia reactivity and reduced the levels of proinflammatory cytokines and cell death. Together, these results provide a novel evidence for the use of adenosine A2AR antagonists as potential therapy for retinal ischemic diseases and demonstrate the effect of caffeine on the regulation of microglia-mediated neuroinflammation in the transient ischemic model.

  19. Measurement of transient strain and surface temperature on simulated turbine blades using noncontacting techniques

    NASA Technical Reports Server (NTRS)

    Calfo, F. D.; Pollack, F. G.

    1978-01-01

    Noncontacting techniques were used to measure strain and temperature in thermally cycled simulated turbine blades. An electro-optical extensometer was used to measure the displacement between parallel targets mounted on the leading edge of the blades throughout a complete heating and cooling cycle. An infrared photographic pyrometry method was used to measure blade steady state surface temperature. The blade was cyclically heated and cooled by moving it into and out of a Mach 1 hot-gas stream. Transient leading edge strain and steady state surface temperature distributions are presented for blades of three different configurations.

  20. Transient dual-porosity simulations of unsaturated flow in fractured rocks

    SciTech Connect

    Zimmerman, R.W.; Hadgu, T.; Bodvarsson, G.S.

    1995-01-01

    This report describes the development and use of a semi-analytical dual-porosity simulator for unsaturated flow in fractured rock masses. Fluid flow between the fracture network and the matrix blocks is described by a nonlinear equation that relates the imbibition rate to the local difference in liquid-phase pressure between the fractures and the matrix blocks. This equation is a generalization of the Warren-Root equation, but is accurate in both early and late time regimes. The fracture/matrix interflow equation has been incorporated into a computational module that acts as a source/sink term for fracture elements; this module is compatible with the unsaturated flow simulator TOUGH. Flow processes are then simulated using only fracture elements in the computational grid. This semi-analytical dual-porosity module has been tested with TOUGH on various problems involving transient flow in fractured/porous media, and compared with simulations performed using explicit discretization of the matrix blocks. The new semi-analytical dual-porosity model accurately simulates flow processes in unsaturated fractured rocks, and typically requires an order of magnitude less computational time than do simulations using fully-discretized matrix blocks.

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

    DOE PAGES

    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

  2. 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.

  3. 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

  4. Computational Simulation for Decision of Scheduling Period in Reactive Scheduling

    NASA Astrophysics Data System (ADS)

    Sakaguchi, Tatsuhiko; Kamimura, Toshihide; Shirase, Keiichi

    Unexpected disruptions often occur in the manufacturing systems. The manufacturing systems cannot execute the manufacturing operations in accordance with the predetermined production schedule due to such disruptions. Therefore, a systematic scheduling method is required to cope with such disruptions. In this research, distribution of processing time is described with the normal distribution. The reactive scheduling method for distribution of processing time is proposed in order to modify the predetermined production schedule. And the suitable re-scheduling period is considered through the computational experiments.

  5. 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.

  6. 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

  7. Transient Analysis of Ball Bearing Fault Simulation using Finite Element Method

    NASA Astrophysics Data System (ADS)

    Tyagi, S.; Panigrahi, S. K.

    2014-10-01

    Effectiveness of transient analysis of the finite element bearing model to simulate the vibration signal emanating from ball bearing with faults is presented in this work. It is difficult to identify the ball bearing defect either in frequency spectrum or time domain when the defect is at incipient stage. Further, it is difficult to experimentally obtain vibration signals from bearing having fault at incipient stage. Thus, need for accurate simulation of ball bearing fault at incipient stage is considered essential. A Computer Aided Design (CAD) model of a ball bearing having a minor crack in outer-race was created using commercially available software. It was shown that identification of ball bearing defect in frequency spectrum is difficult. The results were validated with experimental results.

  8. Concurrent material point method and molecular dynamics approach for simulating transient responses

    NASA Astrophysics Data System (ADS)

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

    2017-01-01

    To effectively simulate multiscale transient responses such as impact and penetration without the need to invoke a master/slave treatment, the multiscale material point method (Multi-MPM) is being developed wherein molecular dynamics (MD) at the nanoscale or dissipative particle dynamics (DPD) at the mesoscale are handled concurrently within the framework of the original MPM (continuum scale). The proposed numerical scheme for concurrently linking different scales is described here along with a preliminary error analysis. Representative examples for concurrent MPM and DPD and concurrent MPM and MD simulations were presented at SCCM-2015. Because 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.

  9. Transient analysis of a pulsed detonation combustor using the numerical propulsion system simulation

    NASA Astrophysics Data System (ADS)

    Hasler, Anthony Scott

    The performance of a hybrid mixed flow turbofan (with detonation tubes installed in the bypass duct) is investigated in this study and compared with a baseline model of a mixed flow turbofan with a standard combustion chamber as a duct burner. Previous studies have shown that pulsed detonation combustors have the potential to be more efficient than standard combustors, but they also present new challenges that must be overcome before they can be utilized. The Numerical Propulsion System Simulation (NPSS) will be used to perform the analysis with a pulsed detonation combustor model based on a numerical simulation done by Endo, Fujiwara, et. al. Three different cases will be run using both models representing a take-off situation, a subsonic cruise and a supersonic cruise situation. Since this study investigates a transient analysis, the pulse detonation combustor is run in a rig setup first and then its pressure and temperature are averaged for the cycle to obtain quasi-steady results.

  10. Computer simulation of transient states in capillary zone electrophoresis and isotachophoresis.

    PubMed

    Ermakov, S V; Mazhorova, O S; Zhukov, M Y

    1992-11-01

    Transient states in the evolution of electrophoretic systems comprising aqueous solutions of weak monovalent acids and bases are simulated. The mathematical model is based on the system of nonstationary partial differential equations, expressing the mass and charge conservation laws while assuming local chemical equilibrium. It was implemented using a high resolution finite-difference algorithm, which correctly predicted the behavior of the concentration, pH and conductivity fields at low computational expense. Both the regular and the irregular modes of separation in capillary zone electrophoresis and isotachophoresis are considered. It is shown that the results of separation, particularly zone order, strongly depend on pH distribution. Simulation data as well as simple analytical assessments may help to predict and correctly interpret the experimental results.

  11. 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.

  12. Numerical simulations of transient air entrainment by rough and smooth plunging jets

    NASA Astrophysics Data System (ADS)

    Kiger, Ken; Kharoua, Nabil; Khezzar, Lyes

    2012-11-01

    Plunging jets are intimately linked to the process of air or gas entrainment into liquid pools, and can play either a beneficial or detrimental role in many environmental and industrial flows. The purpose of the present work is to assess the capability of combined LES/VOF algorithms to simulate water/air plunging jet flows, starting with the transient impact of the free jet, initial cavity formation, pinch off, and evolution towards a continuous entrainment phase. We focus on what happens in the transient impact phase for weakly and highly disturbed jets, operating with impact conditions of Re = UD / ν = 10 , 500 , We = ρU2 D / σ = 300 and Fr =U2 / gD = 83 . In particular, the study investigates the ability of the simulations to capture liquid surface instabilities and the influence of the exiting jet turbulence content on the entrainment behavior. The results indicate that the qualitative behavior of the entrainment process follows very closely what is observed in experiments, with the rough jet exhibiting surface instabilities at impact that are not present in the smooth jet. These have an effect on the development of the initial air cavity and interfacial area, leading to a doubling of the interfacial area for a nominally similar entrained volume of air.

  13. 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.

  14. Transient hydrodynamic finite-size effects in simulations under periodic boundary conditions

    NASA Astrophysics Data System (ADS)

    Asta, Adelchi J.; Levesque, Maximilien; Vuilleumier, Rodolphe; Rotenberg, Benjamin

    2017-06-01

    We use lattice-Boltzmann and analytical calculations to investigate transient hydrodynamic finite-size effects induced by the use of periodic boundary conditions. These effects are inevitable in simulations at the molecular, mesoscopic, or continuum levels of description. We analyze the transient response to a local perturbation in the fluid and obtain the local velocity correlation function via linear response theory. This approach is validated by comparing the finite-size effects on the steady-state velocity with the known results for the diffusion coefficient. We next investigate the full time dependence of the local velocity autocorrelation function. We find at long times a crossover between the expected t-3 /2 hydrodynamic tail and an oscillatory exponential decay, and study the scaling with the system size of the crossover time, exponential rate and amplitude, and oscillation frequency. We interpret these results from the analytic solution of the compressible Navier-Stokes equation for the slowest modes, which are set by the system size. The present work not only provides a comprehensive analysis of hydrodynamic finite-size effects in bulk fluids, which arise regardless of the level of description and simulation algorithm, but also establishes the lattice-Boltzmann method as a suitable tool to investigate such effects in general.

  15. The evolution of the Southern Hemisphere climate within transient simulations of the Holocene

    NASA Astrophysics Data System (ADS)

    Phipps, Steven; Rojas, Maisa; Ackerley, Duncan; Pedro, Joel; González, Charles

    2017-04-01

    The Southern Hemisphere Assessment of PaleoEnvironments (SHAPE) project aims to reconstruct and understand past changes in the atmospheric and oceanic circulation of the Southern Hemisphere. Within this context, climate modelling plays a critical role in testing the interpretation of the proxy data and exploring the underlying dynamical mechanisms. Here, we analyse a suite of transient simulations of the Holocene climate. These are generated using state-of-the-art climate system models, and include simulations conducted by Phase Three of the Paleoclimate Modelling Intercomparison Project. We examine the changes in the atmospheric circulation and surface temperature. The majority of the models simulate a progressive strengthening and poleward shift in the position of the Southern Hemisphere westerly winds (SHWW) during the Holocene. This trend is accompanied by cooling over Antarctica and the Southern Ocean, combined with a deepening and a poleward contraction of the circumpolar trough. The results are sensitive to the spatial resolution of the models and to the combination of forcings applied, with the lowest-resolution model simulating no changes in the location of the westerly wind belt. There is strong seasonality in the simulated response of the SHWW to external forcings, and also in the relationship between the SHWW and local climate. This needs to be taken into account when using palaeoclimate proxies to reconstruct changes in the SHWW during the Holocene.

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

    SciTech Connect

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

    2016-02-04

    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 non-conventional 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. The spectroscopic properties of iso-CHBr3 were measured by several groups that captured this transient intermediate in the photochemistry of CHBr3 in the gas phase, in rare gas matrices at 5K, and in solution under ambient laboratory conditions. We simulate the UV-Vis and IR spectra of iso-CHBr3 in all three media, including a Ne cluster (64 atoms) and a methylcyclohexane cage (14 solvent molecules) representative of the matrix isolated and solvated 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.

  17. Simulation of X-ray transient absorption for following vibrations in coherently ionized F2 molecules

    NASA Astrophysics Data System (ADS)

    Dutoi, Anthony D.; Leone, Stephen R.

    2017-01-01

    Femtosecond and attosecond X-ray transient absorption experiments are becoming increasingly sophisticated tools for probing nuclear dynamics. In this work, we explore and develop theoretical tools needed for interpretation of such spectra,in order to characterize the vibrational coherences that result from ionizing a molecule in a strong IR field. Ab initio data for F2 is combined with simulations of nuclear dynamics, in order to simulate time-resolved X-ray absorption spectra for vibrational wavepackets after coherent ionization at 0 K and at finite temperature. Dihalogens pose rather difficult electronic structure problems, and the issues encountered in this work will be reflective of those encountered with any core-valence excitation simulation when a bond is breaking. The simulations reveal a strong dependence of the X-ray absorption maximum on the locations of the vibrational wave packets. A Fourier transform of the simulated signal shows features at the overtone frequencies of both the neutral and the cation, which reflect spatial interferences of the vibrational eigenstates. This provides a direct path for implementing ultrafast X-ray spectroscopic methods to visualize coherent nuclear dynamics.

  18. Surface-ascension of discrete liquid drops via experimental reactive wetting and lattice Boltzmann simulation.

    PubMed

    Mo, Gary C H; Liu, Wei-Yang; Kwok, Daniel Y

    2005-06-21

    The reactive-wetting technique is employed to move liquid against gravitational force. Experiments have shown that the velocity of an ascending liquid drop is constant, unlike the gradual decrease intuitively linked to objects against gravitation. The ascending velocity decreases for increasing slope. The maximum inclination, or stopping, angle for this particular setup is >25 degrees . Computer simulation of a reactive-wetting drop using the lattice Boltzmann method is also performed. The results indicate that the method employed is suitable for the task, producing most experimentally observable responses. The mass flow of a liquid drop under reactive wetting was studied through simulation results, and a general description of the reactive-wetting phenomenon was deduced.

  19. 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.

  20. Calculating frequency at loads in simulations of electro-mechanical transients

    SciTech Connect

    Nutaro, James J; Protopopescu, Vladimir A

    2012-01-01

    This paper introduces a new method for calculating frequency at an electrical load in simulations of electro-mechanical transients. The method is designed for simulation studies that require accurate models of sensors such as phasor measurement units and F-Net devices, which measure frequency at locations away from generating plants. These sensors are poised to become critical components in the control systems of electrical power grids, and therefore simulation tools that incorporate accurate models of these devices are essential. The method proposed here corrects two drawbacks of using numerically computed phase angle derivatives to approximate frequency. First, it eliminates spurious spikes in frequencies calculated at loads. Second, it eliminates instabilities induced by the simulator in studies of frequency responsive loads. The proposed method is derived from a simplified model of the generators and loads in an electrical system, but in the final analysis does not depend critically on these simplifications and is therefore applicable to more sophisticated models. The method is demonstrated with the simplified model applied to the IEEE 14 and 300 bus systems.

  1. One-Dimensional Fast Transient Simulator for Modeling Cadmium Sulfide/Cadmium Telluride Solar Cells

    NASA Astrophysics Data System (ADS)

    Guo, Da

    Solar energy, including solar heating, solar architecture, solar thermal electricity and solar photovoltaics, is one of the primary alternative energy sources to fossil fuel. Being one of the most important techniques, significant research has been conducted in solar cell efficiency improvement. Simulation of various structures and materials of solar cells provides a deeper understanding of device operation and ways to improve their efficiency. Over the last two decades, polycrystalline thin-film Cadmium-Sulfide and Cadmium-Telluride (CdS/CdTe) solar cells fabricated on glass substrates have been considered as one of the most promising candidate in the photovoltaic technologies, for their similar efficiency and low costs when compared to traditional silicon-based solar cells. In this work a fast one dimensional time-dependent/steady-state drift-diffusion simulator, accelerated by adaptive non-uniform mesh and automatic time-step control, for modeling solar cells has been developed and has been used to simulate a CdS/CdTe solar cell. These models are used to reproduce transients of carrier transport in response to step-function signals of different bias and varied light intensity. The time-step control models are also used to help convergence in steady-state simulations where constrained material constants, such as carrier lifetimes in the order of nanosecond and carrier mobility in the order of 100 cm2/Vs, must be applied.

  2. Magnetohydrodynamic simulations of transient transpolar potential responses to solar wind density changes

    NASA Astrophysics Data System (ADS)

    Ober, D. M.; Wilson, G. R.; Burke, W. J.; Maynard, N. C.; Siebert, K. D.

    2007-10-01

    Magnetohydrodynamic (MHD) simulations are used to examine the response of the transpolar potential (ΦTP) to changes in the solar wind density during periods of constant solar wind electric field. For increases (decreases) in the solar wind density ΦTP responds immediately by increasing (decreasing) from the steady state values. In both cases the response of ΦTP is transient, decaying to near initial steady state values even when the density change persists. The magnitude of the ΦTP response is proportional to both the rate of erosion of the dayside magnetopause and the ionospheric Pedersen conductance. In our MHD simulations ΦTP is driven entirely by the dayside merging rate and is insensitive to changes in the nightside reconnection rate. The observed relationship between the modeled dayside merging rate and ΦTP is well characterized by an L-R circuit equation derived from integrating Faraday's Law around the Region 1 current loop. The inductive time constant for variations in the transpolar potential was found to be 6.5 (13) minutes for simulations using ionospheric Pedersen conductances of 6 (12) mhos. This corresponds in both cases to a magnetosphere-ionosphere inductance of 65 Henries. Observations of the transpolar potential derived using the assimilative mapping of ionospheric electrodynamics (AMIE) model are presented and shown to be consistent with the simulation results.

  3. 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.

  4. Transient Response Simulation of Downstream Thermofluid Field in a Gas Circuit Breaker during Current Interruption

    NASA Astrophysics Data System (ADS)

    Nishiyama, Hideya; Hamada, Katsuhisa; Uchii, Toshiyuki; Kawano, Hiromichi; Tanaka, Yasunori

    A transient response of SF6 thermofluid field inside the exhaust tube in a Gas Circuit Breaker under high temperature, high pressure and high velocity conditions is analyzed by taking compressible effect and some realistic processes into account related to the available experimental data of GCB test facility. Furthermore, computational simulation is conducted to clarify the effective cooling process of SF6 hot gas flow inside the exhaust tube for transient time to avoid the SF6 hot gas breakdown near exhaust tube exit after the arc current interruption. It is found that the SF6 hot gas flow can be effectively cooled down for the rough inside wall of exhaust tube due to the separation of SF6 hot gas flow from the inside wall and also active mixing with upstream cold gas. The effect of roughness pattern on the real time thermofluid field of SF6 hot gas flow and possible breakdown region are also clarified. Finally, the computed temperature in GCB shows the good agreement with the available experimental data for smooth surface of exhaust tube.

  5. A software tool to assess uncertainty in transient-storage model parameters using Monte Carlo simulations

    USGS Publications Warehouse

    Ward, Adam S.; Kelleher, Christa A.; Mason, Seth J. K.; Wagener, Thorsten; McIntyre, Neil; McGlynn, Brian L.; Runkel, Robert L.; Payn, Robert A.

    2017-01-01

    Researchers and practitioners alike often need to understand and characterize how water and solutes move through a stream in terms of the relative importance of in-stream and near-stream storage and transport processes. In-channel and subsurface storage processes are highly variable in space and time and difficult to measure. Storage estimates are commonly obtained using transient-storage models (TSMs) of the experimentally obtained solute-tracer test data. The TSM equations represent key transport and storage processes with a suite of numerical parameters. Parameter values are estimated via inverse modeling, in which parameter values are iteratively changed until model simulations closely match observed solute-tracer data. Several investigators have shown that TSM parameter estimates can be highly uncertain. When this is the case, parameter values cannot be used reliably to interpret stream-reach functioning. However, authors of most TSM studies do not evaluate or report parameter certainty. Here, we present a software tool linked to the One-dimensional Transport with Inflow and Storage (OTIS) model that enables researchers to conduct uncertainty analyses via Monte-Carlo parameter sampling and to visualize uncertainty and sensitivity results. We demonstrate application of our tool to 2 case studies and compare our results to output obtained from more traditional implementation of the OTIS model. We conclude by suggesting best practices for transient-storage modeling and recommend that future applications of TSMs include assessments of parameter certainty to support comparisons and more reliable interpretations of transport processes.

  6. Simulations of transient shock motion within a biological contoured-shock-tube system

    NASA Astrophysics Data System (ADS)

    Liu, Y.

    2008-02-01

    This study is motivated by the author’s interest in developing needle-free powdered vaccine/drug delivery systems. One system configuration is called the Contoured Shock Tube (CST). Of great importance is the behaviour of a transonic gas flow with a strongly nonlinear starting process, which accelerates powdered vaccines in micro-form to a sufficient momentum to penetrate the outer layer of human skin or mucosal tissue. In this paper, an established Modified Implicit Flux Vector Splitting (MIFVS) solver for the Navier-Stokes equations is extended to numerically study these transient transonic gas flows. A low Reynolds number k-ɛ turbulence model, with the compressibility effect considered, is integrated into the MIFVS solver to predict the turbulent structures and interactions with inherent shock systems. The MIFVS is first calibrated for NASA validation case, NPARC, and the resulting flow characteristic are compared with experimental date and simulations published. The MIFVS calculation with the modified k-ɛ model shows the best agreement. Subsequently, the MIFVS is applied to model the transient gas flow within a biolistic CST prototype. Comparison with experimental pressure traces shows the MIFVS captures gas flow mechanics with more accuracy than calculations with a commercial code (Fluent). This illustrates that the MIFVS is well-suited to model the strongly nonlinear fluid dynamics associated with the CST biolistic particle delivery system.

  7. Numerical simulation of transient dynamic behavior of healthy and hardened red blood cells in microcapillary flow.

    PubMed

    Hashemi, Z; Rahnama, M

    2016-11-01

    In a number of human diseases such as diabetes mellitus and sickle cell anemia, variations in mechanical properties of red blood cells (RBCs) occur and cause reduced deformability. Investigating the behavior of such abnormal, hardened RBCs in microcapillary flow is of prime importance because of their effects on oxygen transport process. In the present paper, dynamic response of a RBC to a microcapillary flow is numerically studied at steady and transient conditions, considering the effect of essential parameters including RBC deformability, its initial orientation, velocity, and flow pressure gradient. Simulations are performed using a three-dimensional hybrid method, combining lattice Boltzmann method for plasma flow, finite element method for RBC membrane analysis, and immersed boundary method for their interaction. Quantitative and qualitative validations with the experimental data for different RBC velocities verify the accuracy of applied numerical method. Apart from the initial orientation, RBC experiences a complex shape deformation in which the biconcave discoid shape changes to a parachute-like shape. While deformation index of RBC does not change considerably with RBC deformability at steady state condition, it plays an important role in its shape evolution under transient condition. Copyright © 2016 John Wiley & Sons, Ltd.

  8. Transient 1D transport equation simulated by a mixed Green element formulation

    NASA Astrophysics Data System (ADS)

    Taigbenu, Akpofure Efemena; Onyejekwe, Okey Oseloka

    1997-08-01

    New discrete element equations or coefficients are derived for the transient 1D diffusion-advection or transport equation based on the Green element replication of the differential equation using linear elements. The Green element method (GEM), which solves the singular boundary integral theory (a Fredholm integral equation of the second kind) on a typical element, gives rise to a banded global coefficient matrix which is amenable to efficient matrix solvers. It is herein derived for the transient 1D transport equation with uniform and non-uniform ambient flow conditions and in which first-order decay of the containment is allowed to take place. Because the GEM implements the singular boundary integral theory within each element at a time, the integrations are carried out in exact fashion, thereby making the application of the boundary integral theory more utilitarian. This system of discrete equations, presented herein for the first time, using linear interpolating functions in the spatial dimensions shows promising stable characteristics for advection-dominant transport. Three numerical examples are used to demonstrate the capabilities of the method. The second-order-correct Crank-Nicolson scheme and the modified fully implicit scheme with a difference weighting value of two give superior solutions in all simulated examples.

  9. 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

  10. 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

  11. Molecular dynamic simulation of tungsten ablation under transient high heat flux

    NASA Astrophysics Data System (ADS)

    Yan, Sha; Zhu, Yizhou; Xue, Jianming; Zhang, Jie; Qu, Miao; Le, Xiaoyun

    2015-08-01

    Molecular dynamic (MD) method is used to simulation the tungsten ablation under transient high heat flux generated by energetic ions. A model including 363,600 W atoms was built based on Finnis-Sinclair potential. The results show that the ablation threshold is much lower than the one of boiling. So the ablation effects might be underestimated if using energy threshold of boiling instead of that of ablation. Particle size distribution of ablation products follows a power decay law with an exponent around -2.5, which does not affect by the incident heat flux. The transverse velocities of particles obey normal distribution, and a stream speed is added to the random movement for the longitudinal velocity. As the ablation start up, the recoiled impulse can induce shock wave in remained target, which is supported by experimental pressure wave measurements.

  12. CFD Simulations of Selected Steady-State and Transient Experiments in the PLANDTL Test Facility

    NASA Astrophysics Data System (ADS)

    Gurgacz, S.; Bieder, U.; Gorsse, Y.; Swirski, K.

    2016-09-01

    In Sodium Cooled Fast Neutron Reactors natural convection flow and thermal stratification in the upper plenum may occur under emergency shutdown conditions. Thermal stratification phenomena have been examined experimentally in the PLANDTL facility of the Japan Atomic Energy Agency. This paper presents the results of numerical simulations of selected steady-state and transient experiments in the PLANDTL facility, using TrioCFD/MC2 code developed at CEA. CFD approach for the flow in large volumes and a sub-channel approach for the flow in the core region are used. Calculated results have been validated against experimental values. Validation of the upper plenum modelling has been also made based on CEA Sodium mixed convection experiments.

  13. 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.

  14. Adaptive accelerated ReaxFF reactive dynamics with validation from simulating hydrogen combustion.

    PubMed

    Cheng, Tao; Jaramillo-Botero, Andrés; Goddard, William A; Sun, Huai

    2014-07-02

    We develop here the methodology for dramatically accelerating the ReaxFF reactive force field based reactive molecular dynamics (RMD) simulations through use of the bond boost concept (BB), which we validate here for describing hydrogen combustion. The bond order, undercoordination, and overcoordination concepts of ReaxFF ensure that the BB correctly adapts to the instantaneous configurations in the reactive system to automatically identify the reactions appropriate to receive the bond boost. We refer to this as adaptive Accelerated ReaxFF Reactive Dynamics or aARRDyn. To validate the aARRDyn methodology, we determined the detailed sequence of reactions for hydrogen combustion with and without the BB. We validate that the kinetics and reaction mechanisms (that is the detailed sequences of reactive intermediates and their subsequent transformation to others) for H2 oxidation obtained from aARRDyn agrees well with the brute force reactive molecular dynamics (BF-RMD) at 2498 K. Using aARRDyn, we then extend our simulations to the whole range of combustion temperatures from ignition (798 K) to flame temperature (2998K), and demonstrate that, over this full temperature range, the reaction rates predicted by aARRDyn agree well with the BF-RMD values, extrapolated to lower temperatures. For the aARRDyn simulation at 798 K we find that the time period for half the H2 to form H2O product is ∼538 s, whereas the computational cost was just 1289 ps, a speed increase of ∼0.42 trillion (10(12)) over BF-RMD. In carrying out these RMD simulations we found that the ReaxFF-COH2008 version of the ReaxFF force field was not accurate for such intermediates as H3O. Consequently we reoptimized the fit to a quantum mechanics (QM) level, leading to the ReaxFF-OH2014 force field that was used in the simulations.

  15. 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.

  16. 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

  17. Simulation of intracellular [Formula: see text] transients in osteoblasts induced by fluid shear stress and its application.

    PubMed

    Sun, Junqing; Xie, Wenjun; Shi, Liang; Yu, Liyin; Zhang, Jianbao

    2017-04-01

    Intracellular [Formula: see text] transient induced by fluid shear stress (FSS) plays an important role in mechanical regulation of osteoblasts, but the cellular mechanism remains incompletely understood. Here, we constructed a mathematical model combined with experiments to elucidate it. Our simulated and experimental results showed that it was the delay of membrane potential repolarization to produce the refractory period of FSS-induced intracellular calcium transients in osteoblasts. Moreover, the results also demonstrated that the amplitude of FSS-induced intracellular calcium transient is crucial to the proliferation, while its duration is critical to the differentiation, of osteoblasts. Overall, the present study provides a way to understand the cellular mechanism of intracellular calcium transients in osteoblast induced by FSS and explains some of related physiological events.

  18. 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.

  19. 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.

  20. Simplified simulation of the transient behavior of temperatures in the upper shaft of the blast furnace

    SciTech Connect

    Saxen, H.

    1998-06-01

    The blast furnace is the principal process in the world for production of iron for primary steelmaking. The furnace acts as a huge countercurrent heat exchange and chemical reactor with complicated heat and mass transfer phenomena and chemical reactions. The flows of burden and gas in the blast furnace shaft strongly affect the fuel economy of the process. An optimal gas flow distribution, which is obtained by controlling the burden distribution, leads to a high utilization degree of the reducing gas, smooth burden descent, and little wear of the furnace lining. Here, a one-dimensional dynamic model of the upper part of the blast furnace shaft is applied to study the evolution of gas and burden temperatures, mainly in order to shed light on the transient phenomena after charging dumps of burden. The effects of irregularities in the burden descent and charging are also studied briefly. The simulations demonstrate that the temperatures of the burden layers in the lower part of the simulated region assume a quasi-steady state, indicating that the changes in the top gas temperature experienced immediately after a dump of burden arise primarily because of heat transfer between the gas and the dump. These results support the idea that such temporary changes can be interpreted in terms of distribution of the dumps on the burden surface.

  1. 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.

  2. Simulating CRN derived erosion rates in a transient Andean catchment using the TTLEM model

    NASA Astrophysics Data System (ADS)

    Campforts, Benjamin; Vanacker, Veerle; Herman, Frédéric; Schwanghart, Wolfgang; Tenrorio Poma, Gustavo; Govers, Gerard

    2017-04-01

    Assessing the impact of mountain building and erosion on the earth surface is key to reconstruct and predict terrestrial landscape evolution. Landscape evolution models (LEMs) are an essential tool in this research effort as they allow to integrate our growing understanding of physical processes governing erosion and transport of mass across the surface. The recent development of several LEMs opens up new areas of research in landscape evolution. Here, we want to seize this opportunity by answering a fundamental research question: does a model designed to simulate landscape evolution over geological timescales allows to simulate spatially varying erosion rates at a millennial timescale? We selected the highly transient Paute catchment in the Southeastern Ecuadorian Andes as a study area. We found that our model (TTLEM) is capable to better explain the spatial patterns of ca. 30 Cosmogenic Radio Nuclide (CRN) derived catchment wide erosion rates in comparison to a classical, statistical approach. Thus, the use of process-based landscape evolution models may not only be of great help to understand long-term landscape evolution but also in understanding spatial and temporal variations in sediment fluxes at the millennial time scale.

  3. 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.

  4. Simulation of Supersonic Reactive Flow in Ramped Cavity Combustor with Fuel Injector

    NASA Astrophysics Data System (ADS)

    Ghiasi, Zia; Komperda, Jonathan; Li, Dongru; Mashayek, Farzad; Computational Multiphase Transport Laboratory Team

    2014-11-01

    Numerical simulation of supersonic reactive flows is emerging as an essential stage toward efficient design and development of scramjets. The flow inside the combustion chamber of scramjet is a prime example of multi-scale and multi-physics flow and is often accompanied by concurrent presence of shock waves and turbulence. Developing a robust numerical method for such simulations leads to numerous challenges due to the presence of complex geometries, shocks, turbulence and chemical reaction, which require massively parallel computation. In the present work we use the Discontinuous Spectral Element Method (DSEM) for high-fidelity simulation of reactive, supersonic and turbulent flows. The code features an entropy-based artificial viscosity method for capturing shock waves and uses implicit Large Eddy Simulation (LES) method for turbulence modeling. The turbulence-combustion interaction is captured using the Filtered Mass Density Function (FMDF) method. A supersonic reactive flow within a ramped cavity flame holder with round fuel injectors is simulated for hydrogen/air reaction, and the physics of the flow is studied.

  5. Coupled Transient Finite Element Simulation of Quench in Jefferson Lab's 11 GeV Super High Momentum Spectrometer Superconducting Magnets

    SciTech Connect

    E. Sun, P. Brindza, S. Lassiter, M. Fowler, E. Xu

    2010-06-01

    This paper presents coupled transient thermal and electromagnetic finite element analysis of quench in the Q2, Q3, and dipole superconducting magnets using Vector Fields Quench code. Detailed temperature distribution within coils and aluminum force collars were computed at each time step. Both normal (quench with dump resistor) and worst-case (quench without dump resistor) scenarios were simulated to investigate the maximum temperatures. Two simulation methods were utilized, and their algorithms, implementation, advantages, and disadvantages are discussed. The first method simulated the coil using nonlinear transient thermal analysis directly linked with the transient circuit analysis. It was faster because only the coil was meshed and no eddy current was modeled. The second method simulated the whole magnet including the coil, the force collar, and the iron yoke. It coupled thermal analysis with transient electromagnetic field analysis which modeled electromagnetic fields including eddy currents within the force collar. Since eddy currents and temperature in the force collars were calculated in various configurations, segmentation of the force collars was optimized under the condition of fast discharge.

  6. Formation of iron nanoparticles and increase in iron reactivity in mineral dust during simulated cloud processing.

    PubMed

    Shi, Zongbo; Krom, Michael D; Bonneville, Steeve; Baker, Alex R; Jickells, Timothy D; Benning, Liane G

    2009-09-01

    The formation of iron (Fe) nanoperticles and increase in Fe reactivity in mineral dust during simulated cloud processing was investigated using high-resolution microscopy and chemical extraction methods. Cloud processing of dust was experimentally simulated via an alternation of acidic (pH 2) and circumneutral conditions (pH 5-6) over periods of 24 h each on presieved (<20 microm) Saharan soil and goethite suspensions. Microscopic analyses of the processed soil and goethite samples reveal the neo-formation of Fe-rich nanoparticle aggregates, which were not found initially. Similar Fe-rich nanoparticles were also observed in wet-deposited Saharen dusts from the western Mediterranean but not in dry-deposited dust from the eastern Mediterranean. Sequential Fe extraction of the soil samples indicated an increase in the proportion of chemically reactive Fe extractable by an ascorbate solution after simulated cloud processing. In addition, the sequential extractions on the Mediterranean dust samples revealed a higher content of reactive Fe in the wet-deposited dust compared to that of the dry-deposited dust These results suggestthat large variations of pH commonly reported in aerosol and cloud waters can trigger neo-formation of nanosize Fe particles and an increase in Fe reactivity in the dust

  7. 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.

  8. Quantitative comparison of hemodynamic parameters from steady and transient CFD simulations in cerebral aneurysms with focus on the aneurysm ostium.

    PubMed

    Karmonik, C; Diaz, O; Klucznik, R; Grossman, R G; Zhang, Y J; Britz, G; Lv, N; Huang, Q

    2015-05-01

    To quantitatively compare hemodynamics simulated with steady-state and transient computational fluid dynamics (CFD) simulations in cerebral aneurysms with single inflow, with focus at the aneurysm ostium. Transient and steady-state CFD simulations were performed in 10 cerebral aneurysms. Distributions and average values for pressure, helicity, vorticity, and velocity were qualitatively compared at proximal and distal parent artery locations, at the ostium plane, and in the aneurysm, and scaling factors between the two kinds of simulations were determined. Relative inflow and outflow areas at the ostium were compared, as were average inflow and outflow velocities. In addition, values for the pressure-loss coefficient (PLC), a recently introduced parameter to assess aneurysm rupture risk, were compared for both kinds of simulation. Distributions of hemodynamic parameters had a similar shape but were lower for transient than for steady-state simulations. Averaged scaling factors over cases and anatomical locations showed differences for hemodynamic parameters (0.485 ± 0.01 for pressure, 0.33 ± 0.02 for helicity, 0.58 ± 0.06 for vorticity and 0.56 ± 0.04 for velocity). Good agreement between ratios of inflow and outflow areas at the aneurysm ostium was obtained (Pearson correlation coefficient >0.97, p<0.001) and for the PLC (linear regression slope 0.73 ± 0.14, R(2)=0.75). Steady-state simulations are a quick alternative to transient simulation for visualizing and quantifying inflow and outflow areas at the aneurysm ostium, potentially of value when planning flow diverter treatment and for quantifying the PLC, a potential indicator of aneurysm rupture. Published by the BMJ Publishing Group Limited. For permission to use (where not already granted under a licence) please go to http://group.bmj.com/group/rights-licensing/permissions.

  9. 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.

  10. Transient, three-dimensional flow field simulation through a mechanical, trileaflet heart valve prosthesis.

    PubMed

    Kaufmann, Tim A S; Linde, Torsten; Cuenca-Navalon, Elena; Schmitz, Christoph; Hormes, Marcus; Schmitz-Rode, Thomas; Steinseifer, Ulrich

    2011-01-01

    Thromboembolic complications are one of the major challenges faced by designers and researchers in development of artificial organs with blood-contacting devices such as heart valve prostheses, especially mechanical valves. Besides increasing the thrombogenic potential, these valves change the hydrodynamic performance of the heart. In this study, the flow through a trileaflet, mechanical heart valve prosthesis was modeled with transient computational fluid dynamics to analyze flow patterns causing thrombus formations on valves. The valve was simulated under conditions of a test rig (THIA II), which was specially designed to analyze different valves with respect to thrombosis. The main goal of this study was to mimic the exact conditions of the test rig to be able to compare numerical and experimental results. The boundary conditions were obtained from experimental data as leaflet kinematics and pressure profiles. One complete cycle of the valve was simulated. Numerical flow and pressure results were analyzed and compared with experimental results. Shear stress and shear rates were determined with respect to thrombogenic potential, especially in the pivot regions, which seem to be the main influence for activation and deposition of thrombocytes. Approximately 0.7% of the blood volume moving through the fluid domain of the valve was exposed to shear rates high enough to cause platelet activation. However, shear rates of up to 20,000 s⁻¹ occurred in pivot regions. The pressure differences between the simulation and experimental data were approximately 2.5% during systole and increased up to 25% during diastole. The presented method, however, can be used to gain more information about the flow through different heart valve prostheses and, thus, improve the development process.

  11. 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

  12. 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)

  13. 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.

  14. Using the extended finite element method for simulation of transient well leakage in multilayer aquifers

    NASA Astrophysics Data System (ADS)

    Craig, James R.; Gracie, Robert

    2011-09-01

    The extended finite element (XFEM) is applied to the problem of transient leakage from abandoned or free-flowing artesian wells in perforated aquifer-aquitard systems. To more accurately capture the singularities in potentiometric head at the wells, the standard linear finite element basis is locally augmented with asymptotic analytical solutions which enable more accurate calculations of leakage rates between aquifers. Highly accurate flux estimates are obtained without the need for higher mesh resolution near wells. Simulations are carried out to test both the accuracy and convergence properties of the XFEM implementation, and the XFEM results are compared to those of a high-resolution standard finite element model. It is seen that for the type of singularity-driven problem posed here, the standard FEM is unable to resolve leakage rates without very fine discretization, but that the XFEM performs robustly with fewer degrees of freedom. The impact of aquifer geometric heterogeneity on leakage rates is assessed and seen to be an important factor in determining total leakage. It is demonstrated that the XFEM may be a valuable tool in many water resources applications where small-scale effects can impact global system behavior.

  15. 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.

  16. Transient simulation of groundwater levels within a sandbar of the Colorado River, Marble Canyon, Arizona, 2004

    USGS Publications Warehouse

    Sabol, Thomas A.; Springer, Abraham E.

    2013-01-01

    Seepage erosion and mass failure of emergent sandy deposits along the Colorado River in Grand Canyon National Park, Arizona, are a function of the elevation of groundwater in the sandbar, fluctuations in river stage, the exfiltration of water from the bar face, and the slope of the bar face. In this study, a generalized three-dimensional numerical model was developed to predict the time-varying groundwater level, within the bar face region of a freshly deposited eddy sandbar, as a function of river stage. Model verification from two transient simulations demonstrates the ability of the model to predict groundwater levels within the onshore portion of the sandbar face across a range of conditions. Use of this generalized model is applicable across a range of typical eddy sandbar deposits in diverse settings. The ability to predict the groundwater level at the onshore end of the sandbar face is essential for both physical and numerical modeling efforts focusing on the erosion and mass failure of eddy sandbars downstream of Glen Canyon Dam along the Colorado River.

  17. 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.

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

    NASA Astrophysics Data System (ADS)

    Binder, Michael

    1993-07-01

    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.

  19. Transient 3D numerical simulations of column collapse and pyroclastic density current scenarios at Vesuvius

    NASA Astrophysics Data System (ADS)

    Esposti Ongaro, T.; Neri, A.; Menconi, G.; de'Michieli Vitturi, M.; Marianelli, P.; Cavazzoni, C.; Erbacci, G.; Baxter, P. J.

    2008-12-01

    Numerical simulations of column collapse and pyroclastic density current (PDC) scenarios at Vesuvius were carried out using a transient 3D flow model based on multiphase transport laws. The model describes the dynamics of the collapse as well as the effects of the 3D topography of the volcano on PDC propagation. Source conditions refer to a medium-scale sub-Plinian event and consider a pressure-balanced jet. Simulation results provide new insights into the complex dynamics of these phenomena. In particular: 1) column collapse can be characterized by different regimes, from incipient collapse to partial or nearly total collapse, thus confirming the possibility of a transitional field of behaviour of the column characterized by the contemporaneous and/or intermittent occurrence of ash fallout and PDCs; 2) the collapse regime can be characterized by its fraction of eruptive mass reaching the ground and generating PDCs; 3) within the range of the investigated source conditions, the propagation and hazard potential of PDCs appear to be directly correlated with the flow-rate of the mass collapsing to the ground, rather than to the collapse height of the column (this finding is in contrast with predictions based on the energy-line concept, which simply correlates the PDC runout and kinetic energy with the collapse height of the column); 4) first-order values of hazard variables associated with PDCs (i.e., dynamic pressure, temperature, airborne ash concentration) can be derived from simulation results, thereby providing initial estimates for the quantification of damage scenarios; 5) for scenarios assuming a location of the central vent coinciding with that of the present Gran Cono, Mount Somma significantly influences the propagation of PDCs, largely reducing their propagation in the northern sector, and diverting mass toward the west and southeast, accentuating runouts and hazard variables for these sectors; 6) the 2D modelling approximation can force an artificial

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

    NASA Astrophysics Data System (ADS)

    MacNeil, Richard E.; Sanford, Ward E.; Connor, Charles B.; Sandberg, Stewart K.; Diez, Mikel

    2007-10-01

    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.

  1. 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.

  2. Effect of ramp rate and annealing temperature on boron transient diffusion in implanted silicon: kinetic Monte Carlo simulations

    SciTech Connect

    Caturla, M. J.; Diaz de la Rubia, T.; Foad, M.

    1998-06-17

    We present results of recent kinetic Monte Carlo simulations of the effect of annealing time and ramp rate on boron transient enhanced diffusion (BTED) in low energy ion implanted silicon. The simulations use a database of defect and dopant energetics derived from first principle calculations. We discuss the complete atomistic details of defect and dopant clustering during the anneals, and the dependence of boron TED on ramp rate. The simulations provide a complete time history of the evolution of the active boron fraction during the anneal for a wide variety of conditions. We also studied the lateral spreading of the boron during the annealing for two different conditions, furnace anneal and ramp anneal.

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

    NASA Astrophysics Data System (ADS)

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

    2017-04-01

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

  4. 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.

  5. 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).

  6. Simulations of insonated contrast agents: Saturation and transient break-up

    NASA Astrophysics Data System (ADS)

    Tsigklifis, Kostas; Pelekasis, Nikos A.

    2013-03-01

    Under insonation contrast agents are known to perform nonlinear pulsations and deform statically, in the form of buckling, or dynamically via parametric mode excitation, and often exhibit jetting and break-up like bubbles without coating. Boundary element simulations are performed in the context of axisymmetry in order to establish the nonlinear evolution of these patterns. The viscoelastic stresses that develop on the coating form the dominant force balance tangentially to the shell-liquid interface, whereas the dynamic overpressure across the shell balances viscoelastic stresses in the normal direction. Strain softening and strain hardening behavior is studied in the presence of shape instabilities for various initial conditions. Simulations recover the pattern of static buckling, subharmonic/harmonic excitation, and dynamic buckling predicted by linear stability. Preferential mode excitation during compression is obtained supercritically for strain softening phospholipid shells while the shell regains its sphericity at expansion. It is a result of energy transfer between the emerging unstable modes and the radial mode, eventually leading to saturated oscillations of shape modes accompanied by asymmetric radial pulsations in favor of compression. Strain softening shells are more prone to sustain saturated pulsations due to the mechanical behavior of the shell. As the sound amplitude increases and before the onset of dynamic buckling, both types of shells exhibit transient break-up via unbalanced growth of a number of unstable shape modes. The effect of pre-stress in lowering the amplitude threshold for shape mode excitation is captured numerically and compared against the predictions of linear stability analysis. The amplitude interval for which sustained shape oscillations are obtained is extended, in the presence of pre-stress, by switching from a strain softening constitutive law to a strain hardening one once the shell curvature increases beyond a certain

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

    NASA Astrophysics Data System (ADS)

    Curtis, Gary P.; Davis, James A.; Naftz, David L.

    2006-04-01

    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 μM), 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.

  8. 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.

  9. Numerical simulation of transient groundwater age distributions assisting land and water management in the Middle Wairarapa Valley, New Zealand

    NASA Astrophysics Data System (ADS)

    Toews, Michael W.; Daughney, Christopher J.; Cornaton, Fabien J.; Morgenstern, Uwe; Evison, Ryan D.; Jackson, Bethanna M.; Petrus, Karine; Mzila, Doug

    2016-12-01

    This study used numerical models to simulate transient groundwater age distributions using a time-marching Laplace transform Galerkin (TMLTG) technique. First, the TMLTG technique was applied to simple box models configured to match idealized lumped parameter models (LPMs). Even for simple box models, time-varying recharge can generate groundwater age distributions with highly irregular shapes that vary over time in response to individual recharge events. Notably, the transient numerical simulations showed that the breakthrough and mean ages are younger than in the steady flow case, and that this difference is greater for sporadic recharge time series than for more regular recharge time series. Second, the TMLTG technique was applied to a transient numerical model of the 270 km2 Middle Wairarapa Valley, New Zealand. To our knowledge this study is the first application of the TMLTG technique to a real-world example, made possible by the data set of tritium measurements that exists for the Wairarapa Valley. Results from a transient mean age simulation shows variation from a few days to over a decade in either temporal or spatial dimensions. Temporal variations of mean age are dependent on seasonal climate and groundwater abstraction. Results also demonstrated important differences between the transient age distributions derived from the TMLTG technique compared to the much simpler steady-state LPMs that are frequently applied to interpret age tracer data. Finally, results had direct application to land and water management, for example for identification of land areas where age distributions vary seasonally, affecting the security of groundwater supplies used for drinking water.

  10. Concept and numerical simulations of a reactive anti-fragment armour layer

    NASA Astrophysics Data System (ADS)

    Hušek, Martin; Kala, Jiří; Král, Petr; Hokeš, Filip

    2017-07-01

    The contribution describes the concept and numerical simulation of a ballistic protective layer which is able to actively resist projectiles or smaller colliding fragments flying at high speed. The principle of the layer was designed on the basis of the action/reaction system of reactive armour which is used for the protection of armoured vehicles. As the designed ballistic layer consists of steel plates simultaneously combined with explosive material - primary explosive and secondary explosive - the technique of coupling the Finite Element Method with Smoothed Particle Hydrodynamics was used for the simulations. Certain standard situations which the ballistic layer should resist were simulated. The contribution describes the principles for the successful execution of numerical simulations, their results, and an evaluation of the functionality of the ballistic layer.

  11. Simulation of Two Strategies to Limit the Impact of Fouling in Permeable Reactive Barriers

    NASA Astrophysics Data System (ADS)

    Li, L.; Benson, C.

    2008-12-01

    Ground water flow (MODFLOW) and geochemical reactive transport models (RT3D) were used to assess the effectiveness of two strategies in limiting mineral fouling and its impact on hydraulic behavior of continuous- wall permeable reactive barriers (PRBs) employing granular zero valent iron (ZVI). A geochemical algorithm including kinetic expressions of oxidation-reduction and mineral precipitation-dissolution was developed for RT3D. The two strategies that were evaluated are (i) adding pea gravel equalization zones upgradient and down gradient of the reactive zone and (ii) placement of sacrificial pretreatment zones upgradient of the reactive zone. The PRB locates at a three-dimensional heterogeneous sandy aquifer. The sacrificial pretreatment zone contains mixtures of pea gravel and ZVI. Results of simulations show that installation of pea gravel zones provides a more conductive path for ground water flow through the ZVI, which enhances preferential flow and causes greater porosity reductions and shorter residence time in the PRB. After installation of pea gravel zones, the residence time decreases which is caused by short travel distances in the ZVI due to short circuit of preferential flow. Sacrificial pretreatment zones can be used to elevate the ground water pH and consume many of the mineral forming ions to form secondary minerals in before the reactive zone is reached. The remaining mineral forming ions that pass into the reactive zone cause less mineral fouling. However, mineral fouling by Fe(OH)2 still occurs, and this mineral is formed regardless of the influent mineral forming ions. Addition of the sacrificial pretreatment zone slightly decreases the initial median residence time. However, the pretreatment zone retains higher residence time after 30 yrs due to less mineral fouling in the pure ZVI zone.

  12. Simulation of Two Strategies to Enhance Permeable Reactive Barriers in Heterogeneous Aquifer

    NASA Astrophysics Data System (ADS)

    Li, L.; Benson, C.

    2007-12-01

    Ground water flow (MODFLOW) and geochemical reactive transport models (RT3D) were used to assess the effectiveness of two strategies in limiting mineral fouling and its impact on hydraulic behavior of continuous-wall permeable reactive barriers (PRBs) employing granular zero valent iron (ZVI). A geochemical algorithm including kinetic expressions of oxidation-reduction and mineral precipitation-dissolution was developed for RT3D. The two strategies that were evaluated are (i) adding pea gravel equalization zones upgradient and down gradient of the reactive zone and (ii) placement of sacrificial pretreatment zones upgradient of the reactive zone. The PRB locates at a three-dimensional heterogeneous sandy aquifer. The sacrificial pretreatment zone contains mixtures of pea gravel and ZVI. Results of simulations show that installation of pea gravel zones provides a more conductive path for ground water flow through the ZVI, which enhances preferential flow and causes greater porosity reductions and shorter residence time in the PRB. After installation of pea gravel zones, the esidence time decreases which is caused by short travel distances in the ZVI due to short circuit of preferential flow. Sacrificial pretreatment zones can be used to elevate the ground water pH and consume many of the mineral forming ions to form secondary minerals in before the reactive zone is reached. The remaining mineral forming ions that pass into the reactive zone cause less mineral fouling. However, mineral fouling by Fe(OH)2 still occurs, and this mineral is formed regardless of the influent mineral forming ions. Addition of the sacrificial pretreatment zone slightly decreases the initial median residence time. However, the pretreatment zone retains higher residence time after 30 yrs due to less mineral fouling in the pure ZVI zone.

  13. 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.

  14. 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

  15. 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.

  16. Reactive transport of metal contaminants in alluvium - Model comparison and column simulation

    USGS Publications Warehouse

    Brown, J.G.; Bassett, R.L.; Glynn, P.D.

    2000-01-01

    A comparative assessment of two reactive-transport models, PHREEQC and HYDROGEOCHEM (HGC), was done to determine the suitability of each for simulating the movement of acidic contamination in alluvium. For simulations that accounted for aqueous complexation, precipitation and dissolution, the breakthrough and rinseout curves generated by each model were similar. The differences in simulated equilibrium concentrations between models were minor and were related to (1) different units in model output, (2) different activity coefficients, and (3) ionic-strength calculations. When adsorption processes were added to the models, the rinseout pH simulated by PHREEQC using the diffuse double-layer adsorption model rose to a pH of 6 after pore volume 15, about 1 pore volume later than the pH simulated by HGC using the constant-capacitance model. In PHREEQC simulation of a laboratory column experiment, the inability of the model to match measured outflow concentrations of selected constituents was related to the evident lack of local geochemical equilibrium in the column. The difference in timing and size of measured and simulated breakthrough of selected constituents indicated that the redox and adsorption reactions in the column occurred slowly when compared with the modeled reactions. MINTEQA2 and PHREEQC simulations of the column experiment indicated that the number of surface sites that took part in adsorption reactions was less than that estimated from the measured concentration of Fe hydroxide in the alluvium.

  17. 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

  18. Microscale simulation and numerical upscaling of a reactive flow in a plane channel

    NASA Astrophysics Data System (ADS)

    Porta, G. M.; Thovert, J.-F.; Riva, M.; Guadagnini, A.; Adler, P. M.

    2012-09-01

    A bimolecular homogeneous irreversible reaction of the kind A+B→C is simulated in a plane channel as a base example of reactive transport processes taking place at the microscale within porous and/or fractured media. The numerical study explores the way microscale processes embedded in dimensionless quantities such as Péclet (Pe) and Damköhler (Da) numbers propagate to upscaled coefficients describing effective system dynamics. The microscale evolution of the reactant concentrations is obtained through a particle-based numerical method which has been specifically tailored to the considered problem. Key results include a complete documentation of the process evolution for a wide range of Pe and Da, in terms of the global reaction rate, space-time distribution of reactants, and local mixing features leading to characterization of effective reaction and dispersion coefficients governing a section-averaged upscaled model of the system. The robustness of previously presented theoretical analyses concerning closures of volume-averaged (upscaled) formulations is assessed. The work elucidates the dependence of the effective dispersion and reactive parameters on the microscale mixing and reactive species evolution. Our results identify the role played by Da and Pe on the occurrence of incomplete mixing of reactants, which affects the features of the reactive transport scenario.

  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. Numerical simulation of transient development and diminution of weld pool in gas tungsten arc welding

    NASA Astrophysics Data System (ADS)

    Wu, Chuan Song; Yan, Fengjie

    2004-01-01

    A mathematical model has been developed to describe the transient heat and fluid flow fields in gas tungsten arc welding (GTAW). The transient development and diminution of the weld pool at two periods after the arc ignites and extinguishes are analysed quantitatively. The data for the weld pool configurations under different welding conditions from the transient state to the quasi-steady state are obtained. The time for the weld pool shape to reach the quasi-steady state and the time for the weld pool to solidify completely are predicted. GTAW experiments show that the predictions of the weld pool shape based on the model are in agreement with the measured values. The numerical results of the dynamic development and diminution of weld pool configurations could be used to correlate the transient characteristics of weld pool behaviour with the occurrence of weld formation defects.

  1. Sensitivity and performance simulations for transient phenomena in the H.E.S.S. analysis framework

    NASA Astrophysics Data System (ADS)

    Bernhard, Sabrina; Balzer, Arnim; Brun, Francois

    2017-01-01

    Certain classes of astrophysical phenomena at high energies are known to be irregularly variable or of transient character, related to sources such as GRBs, AGN, or binary systems. Due to nonoptimized analysis schemes for transient searches at short timescales, some of those phenomena might have escaped proper characterization in the present H.E.S.S. analysis chains. In order to test the performance of our transient analysis capabilities, a module was developed to inject fake events into real data files. In that way a finite level of variability can be added to data from real sources to mimic characteristic variability patterns. Accordingly, this tool allows us to investigate the sensitivity limits of the analysis chains as a function of a variety of assumptions, such as different time profiles or spectral transitions, and to study performance and reliability for application in short-time transient searches with H.E.S.S.

  2. 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.

  3. Large-Eddy Simulation of Transient Horizontal Gas-Liquid Flow in Continuous Casting Using Dynamic Subgrid-Scale Model

    NASA Astrophysics Data System (ADS)

    Liu, Zhongqiu; Li, Baokuan

    2017-06-01

    Euler-Euler simulations of transient horizontal gas-liquid flow in a continuous-casting mold are presented. The predictions were compared with previous experimental measurements by two-channel laser Doppler velocimeter. Simulations were performed to understand the sensitivity to different turbulence closure models [ k- ɛ, shear stress transport (SST), Reynolds stress model (RSM), and large-eddy simulation (LES)] and different interfacial forces (drag, lift, virtual mass, wall lubrication, and turbulent dispersion). It was found that the LES model showed better agreement than the other turbulence models in predicting the velocity components of the liquid phase. Furthermore, an appropriate drag force coefficient model, lift force coefficient model, and virtual mass force coefficient were chosen. Meanwhile, the wall lubrication force and turbulent dispersion force did not have much effect on the current gas-liquid two-phase system. This work highlights the importance of choosing an appropriate bubble size in accordance with experiment. Finally, coupled with the optimized interfacial force models and bubble size, LES with a dynamic subgrid model was used to calculate the transient two-phase turbulent flow inside the mold. More instantaneous details of the two-phase flow characteristics in the mold were captured by LES, including multiscale vortex structures, fluctuation characteristics, and the vorticity distribution. The LES model can also be used to describe the time-averaged gas-liquid flow field, giving reasonably good agreement with mean experimental data. Thus, LES can be used effectively to study transient two-phase flow inside molds.

  4. Large-Eddy Simulation of Transient Horizontal Gas-Liquid Flow in Continuous Casting Using Dynamic Subgrid-Scale Model

    NASA Astrophysics Data System (ADS)

    Liu, Zhongqiu; Li, Baokuan

    2017-03-01

    Euler-Euler simulations of transient horizontal gas-liquid flow in a continuous-casting mold are presented. The predictions were compared with previous experimental measurements by two-channel laser Doppler velocimeter. Simulations were performed to understand the sensitivity to different turbulence closure models [k-ɛ, shear stress transport (SST), Reynolds stress model (RSM), and large-eddy simulation (LES)] and different interfacial forces (drag, lift, virtual mass, wall lubrication, and turbulent dispersion). It was found that the LES model showed better agreement than the other turbulence models in predicting the velocity components of the liquid phase. Furthermore, an appropriate drag force coefficient model, lift force coefficient model, and virtual mass force coefficient were chosen. Meanwhile, the wall lubrication force and turbulent dispersion force did not have much effect on the current gas-liquid two-phase system. This work highlights the importance of choosing an appropriate bubble size in accordance with experiment. Finally, coupled with the optimized interfacial force models and bubble size, LES with a dynamic subgrid model was used to calculate the transient two-phase turbulent flow inside the mold. More instantaneous details of the two-phase flow characteristics in the mold were captured by LES, including multiscale vortex structures, fluctuation characteristics, and the vorticity distribution. The LES model can also be used to describe the time-averaged gas-liquid flow field, giving reasonably good agreement with mean experimental data. Thus, LES can be used effectively to study transient two-phase flow inside molds.

  5. 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.

  6. 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.

  7. 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.

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

    NASA Astrophysics Data System (ADS)

    McNab, Walt W.

    1997-10-01

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

  9. 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.

  10. 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.

  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

    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.

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

    NASA Astrophysics Data System (ADS)

    Binder, Michael

    1993-06-01

    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.

  13. 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.

  14. A 1D plug flow reactor as validation tool for reactive transport simulations

    NASA Astrophysics Data System (ADS)

    Battaïa, G.; Garcia, D.

    2012-04-01

    Predictions in CO2 geological sequestration involve a broad range of earth sciences linked in complex models. Amongst the processes commonly described, fluid-rock interactions are both a central issue and a source of discomfort for modelers since it has to deal with 1) kinetics data obtained through experimental procedures that dramatically differ from natural systems and 2) reactive surface model that are very diverse and often empirical. This study presents a new type of plug flow reactor developed to provide an experimental validation of reactive transport simulations. This is a 1D pressurized packed-bed plug-flow reactor containing a granular mixture as a porous medium. This mixture is composed of a reactive solids and unreactive quartz used to set an adequate ratio between fluid and reactive mineral to control the front velocity. A seven sampling valve unit allows concentration profiles of the reacting fluid to be captured at any time. One the one side, a low reaction rate (diopside, HNO3, pH 2) produces linear profile resulting from a constant dissolution rate along the reactor length. But on the other side, when performing the reaction of CO2 saturated solutions (5 bar) at 40°C with dolomite it gives rise to dissolution fronts migrating downstream. A proper projection of experimental data reveals a dynamic steady state of front shape is reached. Texture of the mineral recovered at the end of the experiment is quantified by Hg-porosimetry and these results are linked to SEM observations. Altogether, this provides a robust way for the parameterization of a reactive surface area model.

  15. 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

  16. 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

  17. Enhancing chemical identification efficiency by SAW sensor transients through a data enrichment and information fusion strategy—a simulation study

    NASA Astrophysics Data System (ADS)

    Singh, Prashant; Yadava, R. D. S.

    2013-05-01

    The paper proposes a new approach for improving the odor recognition efficiency of a surface acoustic wave (SAW) transient sensor system based on a single polymer coating. The vapor identity information is hidden in transient response shapes through dependences on specific vapor solvation and diffusion parameters in the polymer coating. The variations in the vapor exposure and purge durations and the sensor operating frequency have been used to create diversity in transient shapes via termination of the vapor-polymer equilibration process up to different stages. The transient signals were analyzed by the discrete wavelet transform using Daubechies-4 mother wavelet basis. The wavelet approximation coefficients were then processed by principal component analysis for creating feature space. The set of principal components define the vapor identity information. In an attempt to enhance vapor class separability we analyze two types of information fusion methods. In one, the sensor operation frequency is fixed and the sensing and purge durations are varied, and in the second, the sensing and purge durations are fixed and the sensor operating frequency is varied. The fusion is achieved by concatenation of discrete wavelet coefficients corresponding to various transients prior to the principal component analysis. The simulation experiments with polyisobutylene SAW sensor coating for operation frequencies over [55-160] MHz and sensing durations over [5-60] s were analyzed. The target vapors are seven volatile organics: chloroform, chlorobenzene, o-dichlorobenzene, n-heptane, toluene, n-hexane and n-octane whose concentrations were varied over [10-100] ppm. The simulation data were generated using a SAW sensor transient response model that incorporates the viscoelastic effects due to polymer coating and an additive noise source in the output. The analysis reveals that: (i) in single transient analysis the class separability increases with sensing duration for a given

  18. Hardware-Based Simulation of a Fuel Cell Turbine Hybrid Response to Imposed Fuel Cell Load Transients

    SciTech Connect

    Smith, T.P.; Tucker, D.A.; Haynes, C.L.; Liese, E.A.; Wepfer, W.J.

    2006-11-01

    Electrical load transients imposed on the cell stack of a solid oxide fuel cell/gas turbine hybrid power system are studied using the Hybrid Performance (HyPer) project. The hardware simulation facility is located at the U.S. Department of Energy, National Energy Technology Laboratory (NETL). A computational fuel cell model capable of operating in real time is integrated with operating gas turbine hardware. The thermal output of a modeled 350 kW solid oxide fuel cell stack is replicated in the facility by a natural gas fired burner in a direct fired hybrid configuration. Pressure vessels are used to represent a fuel cell stack's cathode flow and post combustion volume and flow impedance. This hardware is used to simulate the fuel cell stack and is incorporated with a modified turbine, compressor, and 120 kW generator on a single shaft. For this study, a simulation was started with a simulated current demand of 307 A on the fuel cell at approximately 0.75 V and an actual 45 kW electrical load on the gas turbine. An open loop response, allowing the turbine rotational speed to respond to thermal transients, was successfully evaluated for a 5% current reduction on the fuel cell followed by a 5% current increase. The impact of the fuel cell load change on system process variables is presented. The test results demonstrate the capabilities of the hardware-in-the-loop simulation approach in evaluating hybrid fuel cell turbine dynamics and performance.

  19. 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

    2016-08-01

    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.

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

    SciTech Connect

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

    2016-03-28

    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.

  1. 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.

  2. The automatic visual simulation of words: A memory reactivated mask slows down conceptual access.

    PubMed

    Rey, Amandine E; Riou, Benoit; Vallet, Guillaume T; Versace, Rémy

    2017-03-01

    How do we represent the meaning of words? The present study assesses whether access to conceptual knowledge requires the reenactment of the sensory components of a concept. The reenactment-that is, simulation-was tested in a word categorisation task using an innovative masking paradigm. We hypothesised that a meaningless reactivated visual mask should interfere with the simulation of the visual dimension of concrete words. This assumption was tested in a paradigm in which participants were not aware of the link between the visual mask and the words to be processed. In the first phase, participants created a tone-visual mask or tone-control stimulus association. In the test phase, they categorised words that were presented with 1 of the tones. Results showed that words were processed more slowly when they were presented with the reactivated mask. This interference effect was only correlated with and explained by the value of the visual perceptual strength of the words (i.e., our experience with the visual dimensions associated with concepts) and not with other characteristics. We interpret these findings in terms of word access, which may involve the simulation of sensory features associated with the concept, even if participants were not explicitly required to access visual properties. (PsycINFO Database Record

  3. Transient thermoelectric effect with tunable pulsed laser: Experiment and computer simulations for p-GaAs

    SciTech Connect

    Sasaki, M.; Ueda, T.; Tanioka, M.; Mukai, H.; Inoue, M.

    1997-06-01

    A photoinduced {open_quotes}transient thermoelectric effect{close_quotes} (TTE) has been measured for a p-GaAs crystal using a tunable pulsed laser, over the laser energy range 0.93{endash}1.80 eV, laser intensity 0.2{endash}130mJ/cm{sup 2}, time range 1 ns{endash}1 ms, and temperature range 4.2{endash}50 K, with special attention to native defects of EL2 centers, whose ground state (EL2{sup 0}) and excited state (EL2{sup ex}) are located, respectively, at 0.76 and 1.80 eV above the top of the valence band (their energy difference {sigma}{sup ex}=1.04eV). After laser irradiation at one end of the sample, a TTE voltage is induced within a rising time {tau}{sub r} (1.0{endash}1.5 {mu}s) due to hole diffusion, followed by exponential decay with multiple decay times {tau}{sub 1}{endash}{tau}{sub 5} that depend on the laser energy, its intensity, and the temperature. The decay time {tau}{sub 1} is assigned to relate to photoexcited electron diffusion in the conduction band and others {tau}{sub 2}{endash}{tau}{sub 5} with electron recombinations with photogenerated holes in the valence band via EL2 centers in p-GaAs, for which a rough evaluation of the capture cross section is made. Based on the experimental data, we have discussed the photoinduced carrier generation/recombination processes in three laser energy ranges with the two boundaries {sigma}{sup ex} and the band-gap energy E{sub g} (=1.50 eV); regions I (E{lt}{sigma}{sup ex}), II ({sigma}{sup ex}{le}E{lt}E{sub g}), and III (E{ge}E{sub g}). For these three energy regions, we have carried out computer simulations for the photoinduced TTE voltage profiles by solving one-dimensional transport equations for photogenerated electrons and holes, in qualitative agreement with the observations. {copyright} {ital 1997 American Institute of Physics.}

  4. 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.

  5. Transient elastohydrodynamic lubrication analysis of metal-on-metal hip implant under simulated walking conditions.

    PubMed

    Liu, F; Jin, Z M; Hirt, F; Rieker, C; Roberts, P; Grigoris, P

    2006-01-01

    The transient elastohydrodynamic lubrication (EHL) analysis was performed in this study for a typical metal-on-metal bearing employing a polyethylene backing underneath a metallic cup inlay under dynamic operating conditions of load and speed representative of normal walking. A ball-in-socket configuration was adopted to represent the articulation between the femoral head and the acetabular cup. The governing Reynolds and elasticity equations were solved simultaneously by using both finite difference and finite element methods. The predicted transient film thickness from the present study was compared with the estimation based on the quasi-static analysis. It was found that the polyethylene backing employed in the typical metal-on-metal hip bearing, combined with dynamic squeeze-film action, significantly improved the transient lubricant film thickness under cyclic walking and consequently a fluid film lubrication regime was possible for smooth bearing surfaces with an average roughness less than 0.005 microm.

  6. Reactive oxygen species and antioxidant enzymes activity of Anabaena sp. PCC 7120 (Cyanobacterium) under simulated microgravity.

    PubMed

    Li, Gen-bao; Liu, Yong-ding; Wang, Gao-hong; Song, Li-rong

    2004-12-01

    It was found that reactive oxygen species in Anabaena cells increased under simulated microgravity provided by clinostat. Activities of intracellular antioxidant enzymes, such as superoxide dismutase, catalase were higher than those in the controlled samples during the 7 days' experiment. However, the contents of glutathione [correction of gluathione], an intracellular antioxidant, decreased in comparison with the controlled samples. The results suggested that microgravity provided by clinostat might break the oxidative/antioxidative balance. It indicated a protective mechanism in algal cells, that the total antioxidant system activity increased, which might play an important role for algal cells to adapt the environmental stress of microgravity.

  7. Parametrization of a Reactive Force Field (ReaxFF) for Molecular Dynamics Simulations of Si Nanoparticles.

    PubMed

    Barcaro, Giovanni; Monti, Susanna; Sementa, Luca; Carravetta, Vincenzo

    2017-08-08

    A novel computational approach, based on classical reactive molecular dynamics simulations (RMD) and quantum chemistry (QC) global energy optimizations, is proposed for modeling large Si nanoparticles. The force field parameters, which can describe bond breaking and formation, are derived by reproducing energetic and structural properties of a set of Si clusters increasing in size. These reference models are obtained through a new protocol based on a joint high temperature RMD/low temperature Basin Hopping QC search. The different procedures of estimating optimal force field parameters and their performance are discussed in detail.

  8. 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.

  9. 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.

  10. Application of parallel processing techniques to the simulation of power system electromagnetic transients

    SciTech Connect

    Falcao, D.M.; Kaszkurewicz, E. . COPPE-EE Almeida, H.L.S. . Centro de Pesquisas de Energia Electrica)

    1993-02-01

    This paper proposes the use of parallel techniques for the computation of power system electromagnetic transients in a multiprocessor environment. System partitioning and parallel solution methods are described. Questions regarding computational load balancing and communication overheads are discussed and techniques are presented to improve the proposed method with respect to those matters. In order to demonstrate the feasibility and to assess the performance of the proposed techniques, a parallel electromagnetic transients program for a multiprocessor environment has been developed. Tests using real power networks of different sizes, executed in an 8-processor hypercube machine, have shown promising performance indices.

  11. Simulation of Reactive Constituent Fate and Transport in Hydrologic Simulator GSSHA

    DTIC Science & Technology

    2009-01-01

    distributed nature of the model confers significant potential advantages over traditional lumped parameter and semi-distributed models for the analysis of non...realistically simulate both sediment and contaminants with physics based approaches. These approaches were validated at the Eau Galle watershed (Downer...concentration, C (mg L -1), for each point source. Point sources may also vary in discharge and concentration over time. In this case the user specifies a

  12. Integrating a compressible multicomponent two-phase flow into an existing reactive transport simulator

    NASA Astrophysics Data System (ADS)

    Sin, Irina; Lagneau, Vincent; Corvisier, Jérôme

    2017-02-01

    This work aims to incorporate compressible multiphase flow into the conventional reactive transport framework using an operator splitting approach. This new approach would allow us to retain the general paradigm of the flow module independent of the geochemical processes and to model complex multiphase chemical systems, conserving the versatile structure of conventional reactive transport. The phase flow formulation is employed to minimize the number of mass conservation nonlinear equations arising from the flow module. Applying appropriate equations of state facilitated precise descriptions of the compressible multicomponent phases, their thermodynamic properties and relevant fluxes. The proposed flow coupling method was implemented in the reactive transport software HYTEC. The entire framework preserves its flexibility for further numerical developments. The verification of the coupling was achieved by modeling a problem with a self-similar solution. The simulation of a 2D CO2-injection problem demonstrates the pertinent physical results and computational efficiency of this method. The coupling method was employed for modeling injection of acid gas mixture in carbonated reservoir.

  13. 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.

  14. 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.

  15. Mathematical simulation of interactions of protein molecules and prediction of their reactivity

    NASA Astrophysics Data System (ADS)

    Kulikov, K. G.; Koshlan, T. V.

    2016-10-01

    A physical model of interactions of protein molecules has been developed. The regularities of their reactivity have been studied using electrostatics methods for two histone dimers H2A-H2B and H3-H4 assembled from monomers. The formation of histone dimers from different monomers has been simulated and their ability to the formation of stable compounds has been investigated by analyzing the potential energy matrix using the condition number. The results of a simulation of the electrostatic interaction in the formation of dimers from complete amino acid sequences of selected proteins and their truncated analogs have been considered. The calculations have been performed taking into account the screening of the electrostatic charge of charged amino acids for different concentrations of the monovalent salt using the Gouy-Chapman theory.

  16. Increased expression of Slit2 and its receptors Robo1 and Robo4 in reactive astrocytes of the rat hippocampus after transient forebrain ischemia.

    PubMed

    Park, Joo-Hee; Pak, Ha-Jin; Riew, Tae-Ryong; Shin, Yoo-Jin; Lee, Mun-Yong

    2016-03-01

    Slit2 is a secreted glycoprotein that was originally identified as a chemorepulsive factor in the developing brain; however, it was recently reported that Slit2 is associated with adult neuronal function including a variety of pathophysiological processes. To elucidate whether Slit2 is implicated in the pathophysiology of ischemic injury, we investigated the temporal changes and cellular localization of Slit2 and its predominant receptors, Robo1 and Robo4, for 28 days after transient forebrain ischemia. Slit2 and its receptors had similar overall expression patterns in the control and ischemic hippocampi. The ligand and receptors were constitutively expressed in hippocampal neurons in control animals; however, in animals with ischemic injury, their upregulation was detected in reactive astrocytes, but not in neurons or activated microglia, in the CA1 region. Astroglial induction of Slit2 and its receptors occurred by day 3 after reperfusion, and appeared to increase progressively until the final time point on day 28. Their temporal expression patterns overlapped with the time period in which reactive astrocytes undergo dynamic structural changes and appear hypertrophic in the ischemic hippocampus. The immunohistochemical data were consistent with the results of the immunoblot analyses, indicating that the expression of Slit2 and Robo increased progressively over the relatively long period of 28 days examined here. Collectively, these results suggest that Slit2/Robo signaling may be involved in regulating the astroglial reaction via autocrine or paracrine mechanisms in post-ischemic processes. Moreover, this may contribute to the dynamic morphological changes that occur in astrocytes in response to ischemic injury.

  17. 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

  18. Simulated gastrointestinal digestion reduces the allergic reactivity of shrimp extract proteins and tropomyosin.

    PubMed

    Gámez, Cristina; Zafra, Ma Paz; Sanz, Verónica; Mazzeo, Carla; Ibáñez, Ma Dolores; Sastre, Joaquín; del Pozo, Victoria

    2015-04-15

    Shrimp are highly allergenic foods. Current management are limited to the avoidance of foods. Therefore, there is an unmet need for a safe and effective therapy using modified allergens. This study focuses on assessing the potential for modification of the allergenicity of shrimp proteins following heat treatment or simulated gastric digestion. Shrimp proteins do not reduce their IgE reactivity after heat treatment but it is reduced by simulated gastric digestion in a time- and dose-dependent manner. Tropomyosin in shrimp extract is worse digested than purified tropomyosin. After 60 min of 10 U/μg pepsin digestion, a strong inhibition was produced in the in vivo skin reactivity of shrimp extracts and in activation of basophils from allergic patients. Immunisation experiments performed in rabbits demonstrated that digested boiled shrimp extract is able to induce IgG antibodies that block the IgE binding to the untreated boiled shrimp extract in shrimp-allergic patients. Building on our observations, digestion treatment could be an effective method for reducing shrimp allergenicity while maintaining the immunogenicity. Copyright © 2014 Elsevier Ltd. All rights reserved.

  19. Kinetics and reactive transport of N2O in a nitrate-contaminated shallow aquifer: How to transfer static Batch Experiments to highly-transient Field Conditions?

    NASA Astrophysics Data System (ADS)

    Geistlinger, Helmut; Weymann, Daniel; Well, Reinhard

    2010-05-01

    N2O-production and reduction within the exchange zone are highly variable in space and time and depend on complex reaction rates. The ongoing controversial discussion about the relevance of indirect N2O-emission from shallow groundwater has a high degree of uncertainty, because data interpretation is mainly based on regression and on over-simplified steady-state and homogeneous flow models. Moreover prediction models often use non-site specific data sets from literature. For realistic reactive transport modeling of N2O we derived a comprehensive site-specific data set of kinetic constants for the depth-dependent heterotrophic and autotrophic denitrification process at the Fuhrberger Feld aquifer. Parameter identification was conducted for incubation experiments using both first-order kinetics and Michaelis-Menten kinetics. The main question is: How to transfer these kinetic rates obtained from static laboratory experiments to field conditions? For the deeper autotrophic zone we found that the incubation experiments are in good qualitative agreement with field observations, since steady-state flow conditions with nearly constant reducing redox conditions can be assumed. In contrast, N2O-production of the heterotrophic exchange zone of shallow groundwater is highly transient related to fluctuating groundwater level (GWL). Therefore, laboratory incubations of aquifer material yielded substantially lower N2O concentrations than measured in the field. Thus, the laboratory results are hardly transferable to field conditions. For the first time we develop a reactive transport model that accounts for day-scale changes of the observed GWL and for the short-term fluctuations between anaerobic and aerobic conditions in the exchange zone. We show that the two process time scales (time scale for a typical GWL-fluctuation and time for N2O-production) are responsible for N2O-production and that under certain conditions N2O- accumulation can be observed. References Geistlinger, H

  20. 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

  1. 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

  2. Phast4Windows: A 3D graphical user interface for the reactive-transport simulator PHAST

    USGS Publications Warehouse

    Charlton, Scott R.; Parkhurst, David L.

    2013-01-01

    Phast4Windows is a Windows® program for developing and running groundwater-flow and reactive-transport models with the PHAST simulator. This graphical user interface allows definition of grid-independent spatial distributions of model properties—the porous media properties, the initial head and chemistry conditions, boundary conditions, and locations of wells, rivers, drains, and accounting zones—and other parameters necessary for a simulation. Spatial data can be defined without reference to a grid by drawing, by point-by-point definitions, or by importing files, including ArcInfo® shape and raster files. All definitions can be inspected, edited, deleted, moved, copied, and switched from hidden to visible through the data tree of the interface. Model features are visualized in the main panel of the interface, so that it is possible to zoom, pan, and rotate features in three dimensions (3D). PHAST simulates single phase, constant density, saturated groundwater flow under confined or unconfined conditions. Reactions among multiple solutes include mineral equilibria, cation exchange, surface complexation, solid solutions, and general kinetic reactions. The interface can be used to develop and run simple or complex models, and is ideal for use in the classroom, for analysis of laboratory column experiments, and for development of field-scale simulations of geochemical processes and contaminant transport.

  3. 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.

  4. Micron-scale Reactive Atomistic Simulation of Void Collapse and Hotspot Growth in PETN

    NASA Astrophysics Data System (ADS)

    Thompson, Aidan; Shan, Tzu-Ray

    2014-03-01

    Material defects and heterogeneities such as dislocations, grain boundaries, and micro-porosity play key roles in the shock-induced initiation of detonation in energetic materials. Non-equilibrium molecular dynamics simulations (NEMD) with the ReaxFF force field (ReaxFF) in LAMMPS were performed to explore the effect of nanoscale voids on hotspot growth and initiation in pentaerythritol tetranitrate (PETN) crystals under weak shock conditions. Previously, we have performed reactive NEMD simulations of weak shocks in a (20 nm) 3 PETN crystal containing a spherical void. We observed hotspot formation and an exothermic reaction zone. To observe growth of the hotspot, we have now greatly extended the time and lengthscale of the simulation. We created a cylindrical pore in a 0 . 3 × 0 . 2 × 0 . 001 μm3 crystal. Once the shockwave reached the free surface we continued the simulation using the shock-front absorbing boundary condition. Results show steadily increasing axial and lateral spatial extent of the hotspot and a complex coupling of exothermic chemistry to hotspot growth. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy NNSA under contract DE-AC04-94AL85000.

  5. 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.

  6. 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.

  7. Simulation Of Groundwater Flow And Reactive Transport In A Tidally Influenced Estuarine Aquifer

    NASA Astrophysics Data System (ADS)

    Mao, X.; Barry, D. A.; Enot, P.; Li, L.

    2003-12-01

    Existing groundwater monitoring data from an estuarine sandy aquifer situated below an old industrial landfill (Scotland) showed that (1) leaching from sulphurous waste located in the landfill has generated an acidic plume; (2) associated with the low pH, metal contaminants within the acidic plume are slowly migrating towards the estuary; and (3) the groundwater fluctuations are influenced by the tidal oscillations of the estuary. In order to test the possible influence of rainfall/precipitation, tidal fluctuation and salt water intrusion on the groundwater flow and reactive chemical transport, a model for multi-component reactive transport with density dependent flow was developed and applied to the site. The groundwater flow and chemical transport in this coastal aquifer were simulated. Both the field observations and numerical simulations showed that the tidal influence on the groundwater table fluctuations was great even far inland. This influence could not be explained by standard analytical solutions. It is expected that the local morphology and hydro-geological conditions cause this behaviour. The simulation performed with a conservative tracer showed that it took much less time to reach the estuary than the acidic plume originating from the landfill, with the rate of movement influenced by recharge and tidal oscillations. Due to buffering reactions occurring in the geochemical system during the migration of the contaminants (ion exchange, mineral precipitation/dissolution and oxidation/reduction), the movement of the acidic plume and associated metals is strongly retarded. Sharp differences are apparent in chemical concentrations, pH and pe, between the plume location and unaffected areas.

  8. 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.

  9. 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

  10. 3D Dynamic Rupture with Slip Reactivation and Ground Motion Simulations of the 2011 Mw 9.0 Tohoku Earthquake

    NASA Astrophysics Data System (ADS)

    Dalguer, Luis; Galvez, Percy

    2013-04-01

    Seismological, geodetic and tsunami observations, including kinematic source inversion and back-projection models of the giant megathrust 2011 Mw 9.0 Tohoku earthquake indicate that the earthquake featured complex rupture patterns, with multiple rupture fronts and rupture styles. The compilation of these studies reveals fundamentally three main feature: 1) spectacular large slip over 50m, 2) the existence of slip reactivation and 3) distinct regions of low and high frequency radiation. In this paper we investigate the possible mechanisms causing the slip reactivation. For this purpose we perform earthquakes dynamic rupture and strong ground motion simulations. We investigate two mechanisms as potential sources of slip reactivation: 1) The additional push to the earthquake rupture (slip reactivation) comes from the rupture front back propagating from the free-surface after rupturing the trench of the fault, a phenomena usually observed in dynamic rupture simulations of dipping faults (e.g. Dalguer et al. 2001). This mechanism produces smooth slip velocity reactivation with low frequency content. 2) Slip reactivation governed by the friction constitutive low (in the form given by Kanamori and Heaton, 2000) in which frictional strength drops initially to certain value, but then at large slips there is a second drop in frictional strength. The slip velocity caused by this mechanism is a sharp pulse capable to radiate stronger ground motion. Our simulations show that the second mechanism produces synthetic ground motion pattern along the Japanese cost of the Tohoku event consistent with the observed ground motion. In addition, the rupture pattern with slip reactivation is also consistent with kinematic source inversion models in which slip reactivation is observed. Therefore we propose that the slip reactivation observed in this earthquake is results of strong frictional strength drop, maybe caused by fault melting, pressurization, lubrication or other thermal weakening

  11. 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

  12. Simulations of atmospheric OH, O3 and NO3 reactivities within and above the boreal forest

    NASA Astrophysics Data System (ADS)

    Mogensen, D.; Gierens, R.; Crowley, J. N.; Keronen, P.; Smolander, S.; Sogachev, A.; Nölscher, A. C.; Zhou, L.; Kulmala, M.; Tang, M. J.; Williams, J.; Boy, M.

    2015-04-01

    Using the 1-D atmospheric chemistry transport model SOSAA, we have investigated the atmospheric reactivity of a boreal forest ecosystem during the HUMPPA-COPEC-10 campaign (summer 2010, at SMEAR~II in southern Finland). For the very first time, we present vertically resolved model simulations of the NO3 and O3 reactivity (R) together with the modelled and measured reactivity of OH. We find that OH is the most reactive oxidant (R ∼ 3 s-1) followed by NO3 (R ∼ 0.07 s-1) and O3 (R ∼ 2 × 10-5s-1). The missing OH reactivity was found to be large in accordance with measurements (∼ 65%) as would be expected from the chemical subset described in the model. The accounted OH radical sinks were inorganic compounds (∼ 41%, mainly due to reaction with CO), emitted monoterpenes (∼ 14%) and oxidised biogenic volatile organic compounds (∼ 44%). The missing reactivity is expected to be due to unknown biogenic volatile organic compounds and their photoproducts, indicating that the true main sink of OH is not expected to be inorganic compounds. The NO3 radical was found to react mainly with primary emitted monoterpenes (∼ 60%) and inorganic compounds (∼ 37%, including NO2). NO2 is, however, only a temporary sink of NO3 under the conditions of the campaign (with typical temperatures of 20-25 °C) and does not affect the NO3 concentration. We discuss the difference between instantaneous and steady-state reactivity and present the first boreal forest steady-state lifetime of NO3 (113 s). O3 almost exclusively reacts with inorganic compounds (∼ 91%, mainly NO, but also NO2 during night) and less with primary emitted sesquiterpenes (∼ 6%) and monoterpenes (∼ 3%). When considering the concentration of the oxidants investigated, we find that OH is the oxidant that is capable of removing organic compounds at a faster rate during daytime, whereas NO3 can remove organic molecules at a faster rate during night-time. O3 competes with OH and NO3

  13. Vibrational relaxation of nascent diiodide ions studied by femtosecond transient resonance impulsive stimulated Raman scattering (TRISRS); experiment and simulation

    NASA Astrophysics Data System (ADS)

    Banin, Uri; Kosloff, Ronnie; Ruhman, Sanford

    1994-06-01

    Impulsive stimulated Raman scattering performed with femtosecond pulses on resonance with an electronic transition, comprises an all time domain Raman technique providing vibrational dynamics of the ground state chromophore. We report the application of this technique to record transient Raman responses of nascent diiodide ions, undergoing rapid vibrational relaxation following triiodide photodissociation in ethanol solution. Like other Fourier spectroscopic methods, this spectroscopy maximizes high simultaneous time and frequency resolution, making it well adapted, and in the present study exclusively capable, for recovering vibrational dynamics of highly excited molecular populations in transition. Master equation simulations of vibrational relaxation, coupled to quantum wave-packet representation of the light-matter interactions, are combined to provide a semi-quantitative analysis of the experimental results. Previous assignment of spectral narrowing of the nascent diiodide absorption to vibrational relaxation is bourn out by simulations. Inherent limitations and fortitudes of the TRISRS method are theoretically investigated and discussed.

  14. 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)

  15. 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.

  16. 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.

  17. Fluoride-containing bioactive glasses: surface reactivity in simulated body fluids solutions.

    PubMed

    Lusvardi, G; Malavasi, G; Menabue, L; Aina, V; Morterra, C

    2009-11-01

    The issue of the contribution of the addition of F to glass bioactivity is not well resolved. This work reports on the surface reactivity in different solutions (DMEM and Tris) for some potentially bioactive glasses based on the composition of 45S5 glass, in which CaF(2) is substituted alternately for (part of) CaO and Na(2)O. The reactivity of F-containing glasses has been compared with that of the reference 45S5 system. The aim of this study is to explain in detail the mechanism of formation of an apatitic crystalline phase at the interface between the inorganic material and simulated biological media. A multi-technique investigation approach proposes a set of reactions involving Ca-carbonate formation, which are somewhat different from that formerly proposed by Hench for 45S5 bioactive glass, and which occur when a F-containing glass surface is in contact with a SBF. The usefulness of IR spectroscopy in recognizing the starting step of apatite (and/or FA) formation with respect to XRD technique is well established here.

  18. 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.

  19. Francis-99: Transient CFD simulation of load changes and turbine shutdown in a model sized high-head Francis turbine

    NASA Astrophysics Data System (ADS)

    Mössinger, Peter; Jester-Zürker, Roland; Jung, Alexander

    2017-01-01

    With increasing requirements for hydropower plant operation due to intermittent renewable energy sources like wind and solar, numerical simulations of transient operations in hydraulic turbo machines become more important. As a continuation of the work performed for the first workshop which covered three steady operating conditions, in the present paper load changes and a shutdown procedure are investigated. The findings of previous studies are used to create a 360° model and compare measurements with simulation results for the operating points part load, high load and best efficiency. A mesh motion procedure is introduced, allowing to represent moving guide vanes for load changes from best efficiency to part load and high load. Additionally an automated re-mesh procedure is added for turbine shutdown to ensure reliable mesh quality during guide vane closing. All three transient operations are compared to PIV velocity measurements in the draft tube and pressure signals in the vaneless space. Simulation results of axial velocity distributions for all three steady operation points, during both load changes and for the shutdown correlated well with the measurement. An offset at vaneless space pressure is found to be a result of guide vane corrections for the simulation to ensure similar velocity fields. Short-time Fourier transformation indicating increasing amplitudes and frequencies at speed-no load conditions. Further studies will discuss the already measured start-up procedure and investigate the necessity to consider the hydraulic system dynamics upstream of the turbine by means of a 1D3D coupling between the 3D flow field and a 1D system model.

  20. 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.

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

    DOE PAGES

    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

  2. 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.

  3. H(2)O(2)-assisted photolysis of reactive dye BES golden yellow simulated wastewater.

    PubMed

    Jian-Xiao, Lv; Guo-Hong, Xie; Qing-Ling, Yue; Li, Zhang; Jian-Min, Li; Ying, Cui

    2009-01-01

    Reactive dye BES golden yellow simulated wastewater was treated with H(2)O(2)-assisted photolysis method. Influences of factors such as reaction time, initial pH and H(2)O(2) dosage were investigated, and the reaction kinetics of the process were explored. Results showed that, the degradation of 200 mg/L BES golden yellow solution happened only in the presence of both conditions: UV irradiation and H(2)O(2) addition. Initial pH and H(2)O(2) dosage had remarkable influence on the removal efficiency of the dye. Through several groups of univariate experiments, the optimum pH and H(2)O(2) dosage of the photolysis process were found to be 6-7 and 0.0375 mL 30% H(2)O(2) per milligram of BES golden yellow, respectively. The photolysis process was approximately in accordance with the second-order kinetic equation.

  4. 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.

  5. 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.

  6. Transient response of forests to CO2-induced climate change: simulation modeling experiments in eastern North America.

    PubMed

    Solomon, Allen M

    1986-03-01

    The temporal response of forests to CO2-induced climate changes was examined for eastern North America. A forest stand simulation model was used with the assumption that climate will change at a constant rate as atmospheric CO2 doubles, and then as CO2 doubles again. Before being used to project future vegetation trends, the simulation model FORENA was verified by its ability to reproduce long, temporal sequences of plant community change recorded by fossil pollen and by its ability to reproduce today's vegetation. The simulated effects of changing monthly temperature and precipitation included a distinctive dieback of extant trees at most locations, with only partial recovery of biomass in areas of today's temperate deciduous forest. In the southern portion of today's deciduous-coniferous transition forests the simulated dieback was indistinct and recovery by deciduous tree species was rapid. In more northerly transition areas, the dieback not only was clearly expressed, but occurred twice, when new dominant species replaced extant conifers, then were themselves replaced, as climate change continued. Boreal conifers also underwent diebacks and were replaced by deciduous hardwoods more slowly in the north than in the south. Transient responses in species composition and carbon storage continued as much as 300 years after simulated climate changes ceased.

  7. CFD Tools for Design and Simulation of Transient Flows in Hypersonic Facilities

    DTIC Science & Technology

    2010-03-24

    slugs) and CFL is the specified Courant - Friedrichs-Lewy number. It is normally restricted to CFL ≤ 0.5 in the simulations discussed later. For each cell...here. In an unsteady, time-accurate flow simulation, the allowable timestep is constrained by the Courant -Friedrichs-Lewy (CFL) criterion. In a...flow simulation codes. Beyond the list of authors, material in this paper has come from the efforts of Richard Morgan, David Mee, Tim McIntyre, Paul

  8. 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.

  9. Simulation study on transient electric shock characteristics of human body under high voltage ac transmission lines

    NASA Astrophysics Data System (ADS)

    Huang, Tao; Zou, Yanhui; Lv, Jianhong; Yang, Jinchun; Tao, Li; Zhou, Jianfei

    2017-09-01

    Human body under high-voltage AC transmission lines will produce a certain induced voltage due to the electrostatic induction. When the human body contacts with some grounded objects, the charges transfer from the body to the ground and produce contact current which may cause transient electric shock. Using CDEGS and ATP/EMTP, the paper proposes a method for quantitatively calculating the transient electric shock characteristics. It calculates the human body voltage, discharge current and discharge energy under certain 500kV compact-type transmission lines and predicts the corresponding human feelings. The results show that the average root value of discharge current is less than 10mA when the human body is under the 500kV compact-type transmission lines and the human body is overall safe if the transmission lines satisfy the relevant design specifications. It concludes that the electric field strength above the ground should be limited to 4kV/m through the residential area for the purpose of reducing the electromagnetic impact.

  10. An Electrothermal Plasma Source Developed for Simulation of Transient Heat Loads in Future Large Fusion Devices

    NASA Astrophysics Data System (ADS)

    Gebhart, Trey; Baylor, Larry; Winfrey, Leigh

    2016-10-01

    The realization of fusion energy requires materials that can withstand high heat and particle fluxes at the plasma material interface. In this work, an electrothermal (ET) plasma source has been designed as a possible transient heat flux source for a linear plasma material interaction device. An ET plasma source operates in the ablative arc regime, which is driven by a DC capacitive discharge. The current travels through the 4mm bore of a boron nitride liner and subsequently ablates and ionizes the liner material. This results in a high density plasma with a large unidirectional bulk flow out of the source exit. The pulse length for the ET source has been optimized using a pulse forming network to have a duration of 1ms at full-width half maximum. The peak currents and maximum source energies seen in this system are 2kA and 5kJ. The goal of this work is to show that the ET source produces electron densities and heat fluxes that are comparable to transient events in future large magnetic confinement fusion devices. Heat flux, plasma temperature, and plasma density were determined for each test shot using infrared imaging and optical spectroscopy techniques. This work will compare the ET source output (heat flux, temperature, and density) with and without an applied magnetic field. Research sponsored by the Laboratory Directed Research and Development Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the U. S. Department of Energy.

  11. Simulation of time-dependent pool shape during laser spot welding: Transient effects

    NASA Astrophysics Data System (ADS)

    Ehlen, Georg; Ludwig, Andreas; Sahm, Peter R.

    2003-12-01

    The shape and depth of the area molten during a welding process is of immense technical importance. This study investigates how the melt pool shape during laser welding is influenced by Marangoni convection and tries to establish general qualitative rules of melt pool dynamics. A parameter study shows how different welding powers lead to extremely different pool shapes. Special attention is paid to transient effects that occur during the melting process as well as after switching off the laser source. It is shown that the final pool shape can depend strongly on the welding duration. The authors use an axisymmetric two-dimensional (2-D) control-volume-method (CVM) code based on the volume-averaged two-phase model of alloy solidification by Ni and Beckermann[1] and the SIMPLER algorithm by Patankar.[2] They calculate the transient distribution of temperatures, phase fractions, flow velocities, pressures, and concentrations of alloying elements in the melt and two solid phases (peritectic solidification) for a stationary laser welding process. Marangoni flow is described using a semiempirical model for the temperature-dependent surface tension gradient. The software was parallelized using the shared memory standard OpenMP.

  12. Numerical simulation of transient cooling of a hot solid by an impinging free surface jet

    SciTech Connect

    Fujimoto, Hitoshi; Takuda, Hirohiko; Hatta, Natsuo; Viskanta, R.

    1999-12-01

    In iron- and steel-making industries, jet impingement is widely used to cool hot strips and slabs. In the hot rolling process a hot strip passing through the finishing rolls is cooled along a runout table from an austenitic finishing temperature to a coiling temperature by means of impinging water jets. The upper surface of the strip is cooled by impingement of water sheets or bars, and the lower surface is cooled by water sprays. This paper treats transient cooling of a hot solid by an impinging circular free surface liquid jet. The flow and thermal fields in the liquid as well as the temperature distributions in the hot solid have been predicted numerically. The Navier-Stokes equations for incompressible fluid flow in an axisymmetric coordinate system and the transient heat conduction equation for a solid have been solved by a finite difference method. The hydrodynamics of the liquid film and the heat transfer processes have been investigated to understand the physics of the phenomena.

  13. 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.

  14. 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

  15. 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.

  16. 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.

  17. 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. Copyright © 2014 Elsevier Inc. All rights reserved.

  18. CFD-based turbulent reactive flow simulations of power plant plumes

    NASA Astrophysics Data System (ADS)

    Yang, Bo; Zhang, K. Max

    2017-02-01

    trajectory with that estimated using a semi-empirical equation and Cumberland-specific parameters indicated that RANS-VS can reasonably predict plume evolution in the JDR as well. Our study suggested that properly configured CFD simulations (e.g., turbulence model, source representation and mesh sensitivity) were able to capture the evolution of chemical reactive plumes from power plants in high accuracy, however, with high computational cost and thus limited applicable spatial range.

  19. 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.

  20. The STATCOM equivalent model research of the ADPSS/ETSDAC electromagnetic transient simulation model

    NASA Astrophysics Data System (ADS)

    Yuan, Qianguang; Tang, Aihong

    2017-05-01

    STATCOM-(static synchronous compensator) is the newest technology representative of Reactive power compensation field today, which is one of the important parts of the Flexible AC output system. In order to intensive study the system power controlling properties of STATCOM deployment; avoid the problem caused by detailed physical model and equaling model, it will equal the power electronics segments on the detailed physical model of STATCOM in the system and stimulate both the steady-state stimulating and fault-temporary stimulating which based on the ADPSS/ETSDAC.

  1. Accurate simulation of transient landscape evolution by eliminating numerical diffusion: the TTLEM 1.0 model

    NASA Astrophysics Data System (ADS)

    Campforts, Benjamin; Schwanghart, Wolfgang; Govers, Gerard

    2017-01-01

    Landscape evolution models (LEMs) allow the study of earth surface responses to changing climatic and tectonic forcings. While much effort has been devoted to the development of LEMs that simulate a wide range of processes, the numerical accuracy of these models has received less attention. Most LEMs use first-order accurate numerical methods that suffer from substantial numerical diffusion. Numerical diffusion particularly affects the solution of the advection equation and thus the simulation of retreating landforms such as cliffs and river knickpoints. This has potential consequences for the integrated response of the simulated landscape. Here we test a higher-order flux-limiting finite volume method that is total variation diminishing (TVD-FVM) to solve the partial differential equations of river incision and tectonic displacement. We show that using the TVD-FVM to simulate river incision significantly influences the evolution of simulated landscapes and the spatial and temporal variability of catchment-wide erosion rates. Furthermore, a two-dimensional TVD-FVM accurately simulates the evolution of landscapes affected by lateral tectonic displacement, a process whose simulation was hitherto largely limited to LEMs with flexible spatial discretization. We implement the scheme in TTLEM (TopoToolbox Landscape Evolution Model), a spatially explicit, raster-based LEM for the study of fluvially eroding landscapes in TopoToolbox 2.

  2. Accurate Simulation of Transient Landscape Evolution by Eliminating Numerical Diffusion: The TTLEM 1.0 Model

    NASA Astrophysics Data System (ADS)

    Govers, G.; Campforts, B.; Schwanghart, W.

    2016-12-01

    Landscape evolution models (LEM) allow studying the earth surface response to a changing climatic and tectonic forcing. While much effort has been devoted to the development of LEMs that simulate a wide range of processes, the numerical accuracy of these models has received much less attention. Most LEMs use first order accurate numerical methods that suffer from substantial numerical diffusion. Numerical diffusion particularly affects the solution of the advection equation and thus the simulation of retreating landforms such as cliffs and river knickpoints with potential unquantified consequences for the integrated response of the simulated landscape. Here we present TTLEM, a spatially explicit, raster based LEM for the study of fluvially eroding landscapes in TopoToolbox 2. TTLEM prevents numerical diffusion by implementing a higher order flux limiting total volume method that is total variation diminishing (TVD-TVM) and solves the partial differential equations of river incision and tectonic displacement. We show that the choice of the TVD-TVM to simulate river incision significantly influences the evolution of simulated landscapes and the spatial and temporal variability of catchment wide erosion rates. Furthermore, a 2D TVD-TVM accurately simulates the evolution of landscapes affected by lateral tectonic displacement, a process whose simulation is hitherto largely limited to LEMs with flexible spatial discretization. By providing accurate numerical schemes on rectangular grids, TTLEM is a widely accessible LEM that is compatible with GIS analysis functions from the TopoToolbox interface. The model code can be downloaded at: https://github.com/wschwanghart/topotoolbox

  3. 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 %.

  4. 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.

  5. Transient airload computer analysis for simulating wind induced impulsive noise conditions of a hovering helicopter rotor

    NASA Technical Reports Server (NTRS)

    Hall, G. F.

    1975-01-01

    A numerical analysis was developed to determine the airloads on helicopter rotors operating under near-hovering flight conditions capable of producing impulsive noise. A computer program was written in which the solutions for the rotor tip vortex geometry, inflow, aeroelastic response, and airloads are solved in a coupled manner at sequential time steps, with or without the influence of an imposed steady ambient wind or transient gust. The program was developed for future applications in which predicted airloads would be incorporated in an acoustics analysis to attempt to predict and analyze impulsive noise (blade slap). The analysis was applied to a hovering full-scale rotor for which impulsive noise was recorded in the presence of ambient wind. The predicted tip vortex coordinates are in reasonable agreement with the test data, and the blade airload solutions converged to a periodic behavior for an imposed steady ambient wind conditions.

  6. 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.

  7. Experimental validation of 3D simulations of tungsten melt erosion under ITER-like transient loads

    NASA Astrophysics Data System (ADS)

    Bazylev, B.; Janeschitz, G.; Landman, I.; Loarte, A.; Federici, G.; Merola, M.; Zhitlukhin, A.; Podkovyrov, V.; Klimov, N.; Linke, J.; Hirai, T.

    2009-06-01

    Tungsten in form of a macrobrush structure is foreseen as one of two candidate materials for the ITER divertor. The main mechanisms of metallic target damage are surface melting and melt motion erosion, which determines the lifetime of plasma facing components (PFC). The damage to W-macrobrush targets under repetitive ELM-like heat loads corresponding to the conditions of the plasma gun QSPA-T and ITER is numerically investigated with the three-dimensional melt motion code MEMOS. The calculations revealed a significant damage to brush edges caused by the interaction of impacting plasma with the lateral surfaces. In addition, experimentally observed overlapping of brush gaps by molten tungsten was numerically confirmed. These 3D effects of the repetitive transient loads may significantly influence the PFC lifetime.

  8. A statistical vacuum circuit breaker model for simulation of transient over voltages

    SciTech Connect

    Kosmac, J.; Zunko, P.

    1995-01-01

    A statistical model of a medium voltage vacuum circuit breaker was developed in EMTP by using new powerful TACS MODELS. The model includes the arc voltage characteristic, calculation of mean chopping current value with known di/dt, the dielectric breakdown voltage characteristic, contacts separation dynamics, probability of high frequency arc quenching capability and probability of high frequency (HF) zero current passings. The influence of a switching-off time is studied and a statistical estimation is given of the transient overvoltages expected for a specific network configuration. The relation between the switching-off times and the overvoltages is also presented. In addition to these results the paper includes explanation of the modeling technique in the EMTP for all elements constituting the distribution network and validation of the vacuum breaker model behavior. This approach provides valuable information to engineers constructing metal-enclosed switch gear, electric utilities and other users who are going to install vacuum breakers in medium voltage networks.

  9. Simulation of Transient Groundwater Age Distribution in Space and Time, Wairarapa Valley, New Zealand

    NASA Astrophysics Data System (ADS)

    Toews, M. W.; Daughney, C.; Morgenstern, U.; Petrus, K.; Evison, R.; Jackson, B. M.; Cornaton, F. J.

    2013-12-01

    The 3000 km2 Wairarapa Valley is an important agricultural region near Wellington, New Zealand. Improved management of land and water within the region requires understanding of the spatial and temporal variations of water age. This study combines the two main methods currently available for determination of water age: numerical groundwater models and hydrological tracers. A transient finite element groundwater flow and mass transport model was calibrated to match time series measurements of groundwater level and tritium concentration. The groundwater flow model incorporates spatio-temporal recharge, variable stream flow and levels, and variable pump rates. The time-marching Laplace transform Galerkin (TMLTG) technique was then used to evaluate the full spectrum of groundwater age (i.e. age distribution) at each model node and at each time step. To our knowledge this study is the first application of the TMLTG technique to a real-world example, made possible by the rich time-series dataset of tritium measurements that exists for the Wairarapa Valley. Results showed that travel time from the land surface through the aquifer system varies from a few years to several decades and is strongly dependent on location and time. Results also demonstrated important differences between the transient age distributions derived from the TMLTG technique compared to the much simpler steady-state lumped parameter models that are frequently applied to interpret age tracer data. Finally, results had direct application to land and water management, for example for identification of land areas where age distributions vary seasonally, affecting the security of groundwater supplies used for drinking water.

  10. 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.

  11. 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

  12. 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).

  13. Imaging the C black formation by acetylene pyrolysis with molecular reactive force field simulations.

    PubMed

    Zhang, Chaoyang; Zhang, Chi; Ma, Yu; Xue, Xianggui

    2015-05-07

    C black is a class of substantial materials with a long history of applications. However, apart from some descriptions of primary reactions, subsequent processes leading up to the final formation mechanism remain unclear. This mechanism is also crucial for understanding the formation of other carbonaceous materials. In this work, we visualize C black formation by acetylene pyrolysis using molecular dynamics simulations with a molecular reactive force field named ReaxFF. We find that the formation undergoes four stages: (1) chain elongation by H abstraction and polymerization of small C species, (2) chain branching, (3) cyclization and ring densification, and (4) condensed ring folding. The simulated C black particle possesses a structure of folded graphite layers, which is in good accordance with experimental observations. Cyclization and condensation are derived from fusion between neighboring chains, significantly varying from common experimental observations at relatively low temperatures that abide by the mechanism of H abstraction and C2H2 addition. Moreover, polyyne and polyene are usually found during acetylene pyrolysis, suggesting that the pyrolysis of acetylene and other hydrocarbons may be a feasible method of obtaining carbyne, a novel carbonaceous material with a high value.

  14. Interaction Between Hyperalkaline Fluids and Rocks Hosting Repositories for Radioactive Waste: Reactive Transport Simulations

    SciTech Connect

    Soler, Josep M.; Maeder, Urs K.

    2005-09-15

    Reactive transport calculations simulating the interaction between hyperalkaline solutions derived from the degradation of cement and potential host rocks for repositories for low- and intermediate-level radioactive waste have been performed. Two different cases are shown: (a) The example of the planned repository at Wellenberg and (b) the modeling of the GTS-HPF experiment at the Grimsel Test Site. The GIMRT code has been used for the simulations. Mineral reactions are described by kinetic rate laws. The reaction rates for the primary minerals are based on experimentally determined rates published in the literature and geometric considerations combined with measurements regarding mineral surface areas. Relatively fast rates for the secondary minerals have been used, so the results resemble the local equilibrium solution for these minerals. In both cases, the alteration of the rock and the precipitation of secondary phases cause a reduction in the permeability of the system, which would actually be beneficial for the performance of a repository. Mineral surface area controls, to a large extent, the amount of mineral alteration and the change in permeability.

  15. Assessing the geochemical reactivity of inorganic phosphorus along estuaries by means of laboratory simulation experiments

    NASA Astrophysics Data System (ADS)

    García-Luque, Enrique; Forja Pajares, Jesús M.; Gómez-Parra, Abelardo

    2006-10-01

    Phosphate behaviour in natural estuarine systems can be studied by performing field measurements and by undertaking laboratory simulation experiments. Thus, in this paper we describe the use of a dynamic automated estuarine simulator to characterize the geochemical reactivity of phosphate in varying salinity gradients in order to study possible mechanisms of phosphate removal from the dissolved phase (e.g. formation of some kind of apatite) and how changes in pH and salinity values influence this removal. Six laboratory assays, representing various salinity and pH gradients (average pH values between 7 and 8), were carried out. The geochemical equilibrium model MINTEQA2 was employed to characterize removal of phosphate. Among the minerals from which dissolved phosphate can originate, it seems that hydroxyapatite is by far the mineral that shows the greatest saturation indexes in the experiments. Thus, there is evidence that a type of calcium phosphate (hydroxyapatite) is involved in phosphate removal in the assays. Phosphate removal by Ca2+ occurs sharply at salinity values of 1-2, whereas by Fe3+ it is relatively gradual, at least until a salinity value of 7.

  16. 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.

  17. 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.

  18. 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

  19. Visualizing the enhanced chemical reactivity of mesoporous ceria; simulating templated crystallization in silica scaffolds at the atomic level.

    PubMed

    Sayle, Thi X T; Sayle, Dean C

    2014-03-12

    Unique physical, chemical, and mechanical properties can be engineered into functional nanomaterials via structural control. However, as the hierarchical structural complexity of a nanomaterial increases, so do the challenges associated with generating atomistic models, which are sufficiently realistic that they can be interrogated to reliably predict properties and processes. The structural complexity of a functional nanomaterial necessarily emanates during synthesis. Accordingly, to capture such complexity, we have simulated each step in the synthetic protocol. Specifically, atomistic models of mesoporous ceria were generated by simulating the infusion and confined crystallization of ceria in a mesoporous silica scaffold. After removing the scaffold, the chemical reactivity of the templated mesoporous ceria was calculated and predicted to be more reactive compared to mesoporous ceria generated without template; visual "reactivity fingerprints" are presented. The strategy affords a general method for generating atomistic models, with hierarchical structural complexity, which can be used to predict a variety of properties and processes enabling the nanoscale design of functional materials.

  20. Localized reactive flow in carbonate rocks: Core-flood experiments and network simulations

    NASA Astrophysics Data System (ADS)

    Wang, Haoyue; Bernabé, Yves; Mok, Ulrich; Evans, Brian

    2016-11-01

    We conducted four core-flood experiments on samples of a micritic, reef limestone from Abu Dhabi under conditions of constant flow rate. The pore fluid was water in equilibrium with CO2, which, because of its lowered pH, is chemically reactive with the limestone. Flow rates were between 0.03 and 0.1 mL/min. The difference between up and downstream pore pressures dropped to final values ≪1 MPa over periods of 3-18 h. Scanning electron microscope and microtomography imaging of the starting material showed that the limestone is mostly calcite and lacks connected macroporosity and that the prevailing pores are few microns large. During each experiment, a wormhole formed by localized dissolution, an observation consistent with the decreases in pressure head between the up and downstream reservoirs. Moreover, we numerically modeled the changes in permeability during the experiments. We devised a network approach that separated the pore space into competing subnetworks of pipes. Thus, the problem was framed as a competition of flow of the reactive fluid among the adversary subnetworks. The precondition for localization within certain time is that the leading subnetwork rapidly becomes more transmissible than its competitors. This novel model successfully simulated features of the shape of the wormhole as it grew from few to about 100 µm, matched the pressure history patterns, and yielded the correct order of magnitude of the breakthrough time. Finally, we systematically studied the impact of changing the statistical parameters of the subnetworks. Larger mean radius and spatial correlation of the leading subnetwork led to faster localization.

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

    NASA Astrophysics Data System (ADS)

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

    2012-12-01

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

  2. 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.

  3. [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

  4. 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.

  5. 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

    2016-02-04

    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.

  6. Effects of chewing rate and reactive hyperemia on blood flow in denture-supporting mucosa during simulated chewing.

    PubMed

    Ogino, Takamichi; Ueda, Takayuki; Ogami, Koichiro; Koike, Takashi; Sakurai, Kaoru

    2017-01-01

    We examined how chewing rate and the extent of reactive hyperemia affect the blood flow in denture-supporting mucosa during chewing. The left palatal mucosa was loaded under conditions of simulated chewing or simulated clenching for 30s, and the blood flow during loading was recorded. We compared the relative blood flow during loading under conditions that recreated different chewing rates by combining duration of chewing cycle (DCC) and occlusal time (OT): fast chewing group, typical chewing group, slow chewing group and clenching group. The relationship between relative blood flow during simulated chewing and the extent of reactive hyperemia was also analyzed. When comparing the different chewing rate, the relative blood flow was highest in fast chewing rate, followed by typical chewing rate and slow chewing rate. Accordingly, we suggest that fast chewing increases the blood flow more than typical chewing or slow chewing. There was a significant correlation between the amount of blood flow during simulated chewing and the extent of reactive hyperemia. Within the limitations of this study, we concluded that slow chewing induced less blood flow than typical or fast chewing in denture-supporting mucosa and that people with less reactive hyperemia had less blood flow in denture-supporting mucosa during chewing. Copyright © 2016 Japan Prosthodontic Society. Published by Elsevier Ltd. All rights reserved.

  7. 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.

  8. Evaluation of a transient, simultaneous, arbitrary Lagrange-Euler based multi-physics method for simulating the mitral heart valve.

    PubMed

    Espino, Daniel M; Shepherd, Duncan E T; Hukins, David W L

    2014-01-01

    A transient multi-physics model of the mitral heart valve has been developed, which allows simultaneous calculation of fluid flow and structural deformation. A recently developed contact method has been applied to enable simulation of systole (the stage when blood pressure is elevated within the heart to pump blood to the body). The geometry was simplified to represent the mitral valve within the heart walls in two dimensions. Only the mitral valve undergoes deformation. A moving arbitrary Lagrange-Euler mesh is used to allow true fluid-structure interaction (FSI). The FSI model requires blood flow to induce valve closure by inducing strains in the region of 10-20%. Model predictions were found to be consistent with existing literature and will undergo further development.

  9. 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.

  10. The simulation of transient statistics of the Southern Hemispheric circulation by the GLAS seasonal cycle model: Preliminary results

    NASA Technical Reports Server (NTRS)

    Straus, D. M.; Shukla, J.

    1984-01-01

    The general circulation of the Southern Hemisphere is quite different from that of the Northern Hemisphere in many important ways. These include the barotropic nature of the stationary waves and the presence of a strong barotropic component to the mean zonal wind, the lack of a strong seasonal dependence of the transient eddies, and the dominant role played by eddies with periods less than 10 days compared to longer period fluctuations. Such differences attest to the importance of the altered nature of the orographic and thermal land-sea forcings in the Southern Hemisphere compared to the Northern Hemisphere. Some of the important features of the Southern Hemisphere circulation as simulated by the GLAS Seasonal Cycle Model (SCM) are presented. The geographical patterns of local variability and their seasonal shifts in the SCM are discussed and compared to observations.

  11. The simulation of transient statistics of the Southern Hemispheric circulation by the GLAS seasonal cycle model: Preliminary results

    NASA Technical Reports Server (NTRS)

    Straus, D. M.; Shukla, J.

    1984-01-01

    The general circulation of the Southern Hemisphere is quite different from that of the Northern Hemisphere in many important ways. These include the barotropic nature of the stationary waves and the presence of a strong barotropic component to the mean zonal wind, the lack of a strong seasonal dependence of the transient eddies, and the dominant role played by eddies with periods less than 10 days compared to longer period fluctuations. Such differences attest to the importance of the altered nature of the orographic and thermal land-sea forcings in the Southern Hemisphere compared to the Northern Hemisphere. Some of the important features of the Southern Hemisphere circulation as simulated by the GLAS Seasonal Cycle Model (SCM) are presented. The geographical patterns of local variability and their seasonal shifts in the SCM are discussed and compared to observations.

  12. Varying trends in surface energy fluxes and associated climatebetween 1960-2002 based on transient climate simulations

    SciTech Connect

    Nazarenko, Larissa; Menon, Surabi

    2005-07-20

    The observed reduction in land surface radiation over the last several decades (1960-1990)---the so-called ''dimming effect''--- and the more recent evidence of a reversal in ''dimming'' over some locations beyond 1990 suggest several consequences on climate, notably on the hydrological cycle. Such a reduction in radiation should imply reduced surface temperature (Ts) and precipitation, which have not occurred. We have investigated the possible causes for the above climate features using a climate model coupled to a dynamic ocean model under natural and anthropogenic conditions. To isolate the aerosol influence on surface radiation trends, we have analyzed transient climate simulations from1960 to 2002 with and without anthropogenic aerosols. Based on a linear trend with aerosol effects included, the global mean change in the surface solar radiation absorbed over land is -0.021+-0.0033 Wm-2yr-1. Although the overall trend is negative, we do note a reversal in dimming after 1990, consistent with observations. Without aerosol effects, the surface solar radiation absorbed over land increases throughout 1960 to 2002, mainly due to the decrease in cloud cover associated with increased greenhouse warming. In spite of a simulated increase in Ts of 0.012 Kyr-1 for 1960 to 2002, the global mean latent heat flux and associated intensity of the hydrological cycle decrease overall, however with increases over some land locations due mainly to moisture advection. Simulated changes correspond more closely to observed changes when accounting for aerosol effects on climate.

  13. 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.

  14. Atmospheric dynamical changes as a contributor to deglacial climate variability: results from an ensemble of transient deglacial simulations

    NASA Astrophysics Data System (ADS)

    Andres, Heather; Tarasov, Lev

    2017-04-01

    The atmosphere is often assumed to play a passive role in centennial- to millennial-timescale climate variations of the last deglaciation due to its short response times ( years) and the absence of abrupt changes in external climate forcings. Nevertheless, atmospheric dynamical responses to changes in ice sheet topography and albedo can affect the entire Northern Hemisphere through the altering of Rossby stationary wave patterns and changes to the North Atlantic eddy-driven jet. These responses appear sensitive to the particular configuration of Northern Hemisphere land ice, so small changes have the potential to reorganize atmospheric circulation with impacts on precipitation distributions, ocean surface currents and sea ice extent. Indirect proxy evidence, idealized theoretical studies, and "snapshot" simulations performed at different periods during the last glacial cycle indicate that between the Last Glacial Maximum and the preindustrial period the North Atlantic eddy-driven jet weakened, became less zonally-oriented, and exhibited greater variability. How the transition (or transitions) between the glacial atmospheric state and the interglacial state occurred is less clear. To address this question, we performed an ensemble of transient simulations of the last deglaciation using the Planet Simulator coupled atmosphere-ocean-vegetation-sea ice model (PlaSim, at an atmospheric resolution of T42) forced by variants of the GLAC1-D deglacial ice sheet chronology. We characterize simulated changes in stationary wave patterns over this period as well as changes in the strength and position of the North Atlantic eddy-driven jet. In particular, we document the range of timescales for these changes and compare the simulated climate signatures of these transitions to data archives of precipitation and sea ice extent.

  15. Transient simulations of nitrogen load for a coastal aquifer and embayment, Cape Cod, MA

    USGS Publications Warehouse

    Colman, J.A.; Masterson, J.P.

    2008-01-01

    A time-varying, multispecies, modular, three-dimensional transport model (MT3DMS) was developed to simulate groundwater transport of nitrogen from increasing sources on land to the shore of Nauset Marsh, a coastal embayment of the Cape Cod National Seashore. Simulated time-dependent nitrogen loads at the coast can be used to correlate with current observed coastal eutrophic effects, to predict current and ultimate effects of development, and to predict loads resulting from source remediation. A time-varying nitrogen load, corrected for subsurface loss, was applied to the land subsurface in the transport model based on five land-use coverages documenting increasing development from 1951 to 1999. Simulated nitrogen loads to Nauset Marsh increased from 230 kg/yr before 1930 to 4390 kg/yr in 2001 to 7130 kg/yr in 2100, assuming future nitrogen sources constant at the 1999 land-use rate. The simulated nitrogen load per area of embayment was 5 times greater for Salt Pond, a eutrophic landward extension of Nauset Marsh, than for other Nauset Marsh areas. Sensitivity analysis indicated that load results were little affected by changes in vertical discretization and annual recharge but much affected by the nitrogen loss rate assumed for a kettle lake downgradient from a landfill.

  16. 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.

  17. LATDYN - PROGRAM FOR SIMULATION OF LARGE ANGLE TRANSIENT DYNAMICS OF FLEXIBLE AND RIGID STRUCTURES

    NASA Technical Reports Server (NTRS)

    Housner, J. M.

    1994-01-01

    LATDYN is a computer code for modeling the Large Angle Transient DYNamics of flexible articulating structures and mechanisms involving joints about which members rotate through large angles. LATDYN extends and brings together some of the aspects of Finite Element Structural Analysis, Multi-Body Dynamics, and Control System Analysis; three disciplines that have been historically separate. It combines significant portions of their distinct capabilities into one single analysis tool. The finite element formulation for flexible bodies in LATDYN extends the conventional finite element formulation by using a convected coordinate system for constructing the equation of motion. LATDYN's formulation allows for large displacements and rotations of finite elements subject to the restriction that deformations within each are small. Also, the finite element approach implemented in LATDYN provides a convergent path for checking solutions simply by increasing mesh density. For rigid bodies and joints LATDYN borrows extensively from methodology used in multi-body dynamics where rigid bodies may be defined and connected together through joints (hinges, ball, universal, sliders, etc.). Joints may be modeled either by constraints or by adding joint degrees of freedom. To eliminate error brought about by the separation of structural analysis and control analysis, LATDYN provides symbolic capabilities for modeling control systems which are integrated with the structural dynamic analysis itself. Its command language contains syntactical structures which perform symbolic operations which are also interfaced directly with the finite element structural model, bypassing the modal approximation. Thus, when the dynamic equations representing the structural model are integrated, the equations representing the control system are integrated along with them as a coupled system. This procedure also has the side benefit of enabling a dramatic simplification of the user interface for modeling

  18. 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

  19. 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

  20. Simulating water-quality trends in public-supply wells in transient flow systems

    USGS Publications Warehouse

    Starn, J. Jeffrey; 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.

  1. 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

  2. Simulating water-quality trends in public-supply wells in transient flow systems.

    PubMed

    Jeffrey Starn, J; Green, Christopher T; Hinkle, Stephen R; Bagtzoglou, Amvrossios C; Stolp, Bernard J

    2014-09-01

    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.

  3. The Mediterranean circulation during extreme precessional climate change: a high resolution transient simulation

    NASA Astrophysics Data System (ADS)

    Simon, D.; Topper, R. P.; Meijer, P. T.

    2016-12-01

    Precession-driven cycles have been identified within the Mediterranean Quaternary and Neogene sedimentary successions. Additionally, recent Atlantic cruises (e.g. IODP 339) offshore the Iberian Margin demonstrate precession-induced alternations since the Pliocene. Such cyclicity is often linked to changes in Mediterranean circulation and its outflow into the Atlantic, forced by the Mediterranean freshwater budget. Studies from inside and outside the Mediterranean Sea indicate that the Mediterranean freshwater budget varied significantly throughout a precession cycle, possibly even causing a positive water budget at times. Here, we present a regional ocean circulation model (sbPOM), a parallel version of the Princeton Ocean Model, with present-day geography. In, what amounts to be an unprecedented model setup, we let the Mediterranean freshwater budget change from an evaporation-dominated to a precipitation/run-off-dominated value. We do so transiently on various periods, reaching up to a full precession cycle (20 ka). Our results indicate: (1) time-lags between the atmospheric forcing and circulation pattern and gateway exchange, and also (2) non-linear temperature responses. The Mediterranean freshwater budget is influenced on seasonal and orbital time-scales via the evaporation across its surface, the African Monsoon, the North Atlantic System, exchange with the Black Sea, or the Paratethys in the past. Our new physics-based insights help to constrain the link between the freshwater budget, and eventually the Earth's precession, and the Mediterranean circulation, which can be linked to sedimentation within and outside its basin. The idealized set-up of our model makes application of our results feasible for several time periods.

  4. 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.

  5. 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.

  6. 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).

  7. Ability of Preissmann slot scheme to simulate smooth pressurisation transient in sewers.

    PubMed

    Ferreri, Giovanni Battista; Freni, Gabriele; Tomaselli, Pietro

    2010-01-01

    Urban drainage networks are generally designed to operate in a free-surface flow condition. However, as a consequence of heavy rainfall events or network malfunctions, the filling of sewers (pressurisation) and network overflow may occur. Several modelling software products are commonly used to simulate floods in drainage networks, and their results are usually thought to be reliable and robust. However, no specific studies have been carried out on the behaviour of these modelling products during the pressurisation transition. Mathematical models often use the Preissmann slot concept to handle pressurisation. In this paper, on the basis of laboratory pipe tests, the reliability of such a scheme is studied by means of a popular and open-source software product: SWMM (Storm Water Management Model). Many numerical tests were carried out with SWMM, varying the spatial and time steps and the Preissmann slot width, in order to examine the performance of the modelling software over intervals of these parameters even wider than what is usual in practical applications. The comparison between simulated and experimental surges allows one to draw interesting conclusions regarding the effectiveness of software products analogous to SWMM in simulating pressurisation, as well as the choice of the parameters themselves.

  8. Atomic-scale simulations of reactive oxygen plasma species interacting with bacterial cell walls

    NASA Astrophysics Data System (ADS)

    Yusupov, M.; Neyts, E. C.; Khalilov, U.; Snoeckx, R.; van Duin, A. C. T.; Bogaerts, A.

    2012-09-01

    In recent years there has been growing interest in the use of low-temperature atmospheric pressure plasmas for biomedical applications. Currently, however, there is very little fundamental knowledge regarding the relevant interaction mechanisms of plasma species with living cells. In this paper, we investigate the interaction of important plasma species, such as O3, O2 and O atoms, with bacterial peptidoglycan (or murein) by means of reactive molecular dynamics simulations. Specifically, we use the peptidoglycan structure to model the gram-positive bacterium Staphylococcus aureus murein. Peptidoglycan is the outer protective barrier in bacteria and can therefore interact directly with plasma species. Our results demonstrate that among the species mentioned above, O3 molecules and especially O atoms can break important bonds of the peptidoglycan structure (i.e. C-O, C-N and C-C bonds), which subsequently leads to the destruction of the bacterial cell wall. This study is important for gaining a fundamental insight into the chemical damaging mechanisms of the bacterial peptidoglycan structure on the atomic scale.

  9. CHARMM force field parameters for simulation of reactive intermediates in native and thio-substituted ribozymes

    PubMed Central

    Mayaan, Evelyn; Moser, Adam; MacKerell, Alexander D.; York, Darrin M.

    2010-01-01

    Force field parameters specifically optimized for residues important in the study of RNA catalysis are derived from density-functional calculations in a fashion consistent with the CHARMM27 all-atom empirical force field. Parameters are presented for residues that model reactive RNA intermediates and transition state analogs, thio-substituted phosphates and phosphoranes, and bound Mg2+ and di-metal bridge complexes. Target data was generated via density-functional calculations at the B3LYP/6-311++G(3df,2p)//B3LYP/6-31++G(d,p) level. Partial atomic charges were initially derived from the CHelpG electrostatic potential fitting and subsequently adjusted to be consistent with the CHARMM27 charges and Lennard-Jones parameters were determined to reproduce interaction energies with water molecules. Bond, angle and torsion parameters were derived from the density-functional calculations and renormalized to maintain compatibility with the existing CHARMM27 parameters for standard residues. The extension of the CHARMM27 force field parameters for the non-standard biological residues presented here will have considerable use in simulations of ribozymes, including the study of freeze-trapped catalytic intermediates, metal ion binding and occupation, and thio effects. PMID:17186477

  10. Development of reactive force fields using ab initio molecular dynamics simulation minimally biased to experimental data

    NASA Astrophysics Data System (ADS)

    Chen, Chen; Arntsen, Christopher; Voth, Gregory A.

    2017-10-01

    Incorporation of quantum mechanical electronic structure data is necessary to properly capture the physics of many chemical processes. Proton hopping in water, which involves rearrangement of chemical and hydrogen bonds, is one such example of an inherently quantum mechanical process. Standard ab initio molecular dynamics (AIMD) methods, however, do not yet accurately predict the structure of water and are therefore less than optimal for developing force fields. We have instead utilized a recently developed method which minimally biases AIMD simulations to match limited experimental data to develop novel multiscale reactive molecular dynamics (MS-RMD) force fields by using relative entropy minimization. In this paper, we present two new MS-RMD models using such a parameterization: one which employs water with harmonic internal vibrations and another which uses anharmonic water. We show that the newly developed MS-RMD models very closely reproduce the solvation structure of the hydrated excess proton in the target AIMD data. We also find that the use of anharmonic water increases proton hopping, thereby increasing the proton diffusion constant.

  11. Simulation of reactive transport of injected CO2 on the Colorado Plateau, Utah, USA

    USGS Publications Warehouse

    White, S.P.; Allis, R.G.; Moore, J.; Chidsey, T.; Morgan, C.; Gwynn, W.; Adams, M.

    2005-01-01

    This paper investigates injection of CO2 into non-dome-shaped geological structures that do not provide the traps traditionally deemed necessary for the development of artificial CO2 reservoirs. We have developed a conceptual and two numerical models of the geology and groundwater along a cross-section lying approximately NW-SE and in the vicinity of the Hunter power station on the Colorado Plateau, Central Utah and identified a number of potential sequestration sites on this cross-section. Preliminary modeling identified the White Rim Sandstone as appearing to offer the properties required of a successful sequestration site. Detailed modeling of injection of CO2 into the White Rim Sandstone using the reactive chemical simulator ChemTOUGH found that 1000 years after the 30 year injection period began approximately 21% of the injected CO2 was permanently sequestered as a mineral, 52% was beneath the ground surface as a gas or dissolved in the groundwater and 17% had leaked to the surface and leakage to the surface was continuing. ?? 2005 Elsevier B.V. All rights reserved.

  12. Simulations of Congenital Septal Defect Closure and Reactivity Testing in Patient-Specific Models of the Pediatric Pulmonary Vasculature: A 3D Numerical Study With Fluid-Structure Interaction

    PubMed Central

    Hunter, Kendall S.; Lanning, Craig J.; Chen, Shiuh-Yung J.; Zhang, Yanhang; Garg, Ruchira; Ivy, D. Dunbar; Shandas, Robin

    2014-01-01

    Clinical imaging methods are highly effective in the diagnosis of vascular pathologies, but they do not currently provide enough detail to shed light on the cause or progression of such diseases, and would be hard pressed to foresee the outcome of surgical interventions. Greater detail of and prediction capabilities for vascular hemodynamics and arterial mechanics are obtained here through the coupling of clinical imaging methods with computational techniques. Three-dimensional, patient-specific geometric reconstructions of the pediatric proximal pulmonary vasculature were obtained from x-ray angiogram images and meshed for use with commercial computational software. Two such models from hypertensive patients, one with multiple septal defects, the other who underwent vascular reactivity testing, were each completed with two sets of suitable fluid and structural initial and boundary conditions and used to obtain detailed transient simulations of artery wall motion and hemodynamics in both clinically measured and predicted configurations. The simulation of septal defect closure, in which input flow and proximal vascular stiffness were decreased, exhibited substantial decreases in proximal velocity, wall shear stress (WSS), and pressure in the post-op state. The simulation of vascular reactivity, in which distal vascular resistance and proximal vascular stiffness were decreased, displayed negligible changes in velocity and WSS but a significant drop in proximal pressure in the reactive state. This new patient-specific technique provides much greater detail regarding the function of the pulmonary circuit than can be obtained with current medical imaging methods alone, and holds promise for enabling surgical planning. PMID:16813447

  13. Numerical simulation and experimental study of transient liquid phase bonding of single crystal superalloys

    NASA Astrophysics Data System (ADS)

    Ghoneim, Adam

    The primary goals of the research in this dissertation are to perform a systematic study to identify and understand the fundamental cause of prolonged processing time during transient liquid phase bonding of difficult-to-bond single crystal Ni-base materials, and use the acquired knowledge to develop an effective way to reduce the isothermal solidification time without sacrificing the single crystalline nature of the base materials. To achieve these objectives, a multi-scale numerical modeling approach, that involves the use of a 2-D fully implicit moving-mesh Finite Element method and a Cellular Automata method, was developed to theoretically investigate the cause of long isothermal solidification times and determine a viable way to minimize the problem. Subsequently, the predictions of the theoretical models are experimentally validated. Contrary to previous suggestions, numerical calculations and experimental verifications have shown that enhanced intergranular diffusivity has a negligible effect on solidification time in cast superalloys and that another important factor must be responsible. In addition, it was found that the concept of competition between solute diffusivity and solubility as predicted by standard analytical TLP bonding models and reported in the literature as a possible cause of long solidification times is not suitable to explain salient experimental observations. In contrast, however, this study shows that the problem of long solidification times, which anomalously increase with temperature is fundamentally caused by departure from diffusion controlled parabolic migration of the liquid-solid interface with holding time during bonding due to a significant reduction in the solute concentration gradient in the base material. Theoretical analyses showed it is possible to minimize the solidification time and prevent formation of stray-grains in joints between single crystal substrates by using a composite powder mixture of brazing alloy and base

  14. Biome changes in Asia since the mid-Holocene - an analysis of different transient Earth system model simulations

    NASA Astrophysics Data System (ADS)

    Dallmeyer, Anne; Claussen, Martin; Ni, Jian; Cao, Xianyong; Wang, Yongbo; Fischer, Nils; Pfeiffer, Madlene; Jin, Liya; Khon, Vyacheslav; Wagner, Sebastian; Haberkorn, Kerstin; Herzschuh, Ulrike

    2017-02-01

    The large variety of atmospheric circulation systems affecting the eastern Asian climate is reflected by the complex Asian vegetation distribution. Particularly in the transition zones of these circulation systems, vegetation is supposed to be very sensitive to climate change. Since proxy records are scarce, hitherto a mechanistic understanding of the past spatio-temporal climate-vegetation relationship is lacking. To assess the Holocene vegetation change and to obtain an ensemble of potential mid-Holocene biome distributions for eastern Asia, we forced the diagnostic biome model BIOME4 with climate anomalies of different transient Holocene climate simulations performed in coupled atmosphere-ocean(-vegetation) models. The simulated biome changes are compared with pollen-based biome records for different key regions.In all simulations, substantial biome shifts during the last 6000 years are confined to the high northern latitudes and the monsoon-westerly wind transition zone, but the temporal evolution and amplitude of change strongly depend on the climate forcing. Large parts of the southern tundra are replaced by taiga during the mid-Holocene due to a warmer growing season and the boreal treeline in northern Asia is shifted northward by approx. 4° in the ensemble mean, ranging from 1.5 to 6° in the individual simulations, respectively. This simulated treeline shift is in agreement with pollen-based reconstructions from northern Siberia. The desert fraction in the transition zone is reduced by 21 % during the mid-Holocene compared to pre-industrial due to enhanced precipitation. The desert-steppe margin is shifted westward by 5° (1-9° in the individual simulations). The forest biomes are expanded north-westward by 2°, ranging from 0 to 4° in the single simulations. These results corroborate pollen-based reconstructions indicating an extended forest area in north-central China during the mid-Holocene. According to the model, the forest-to-non-forest and steppe

  15. The Simulation of Transient Eddies and Frontal Systems in the Martian Atmosphere

    NASA Astrophysics Data System (ADS)

    Wilson, J.; Wang, H.; Smith, M. D.; Hinson, D. P.

    2005-05-01

    The initiation and evolution of a number of regional scale dust storms has been documented in detail with MOC imagery and with TES temperature and dust opacity observations. These storms are evidently associated with traveling waves embedded in the strong westerly jet that is present in the northern hemisphere in the fall, winter and spring seasons. The most prominent storms occurred in the low topography regions (Acidalia, Arcadia and Utopia) within two seasonal windows (Ls=200-240 and Ls =305-340) before and after northern winter solstice. In particular, a large regional storm was observed in early December 2003 (Ls=309). This storm originated in the northern hemisphere and moved southward to the equator in the longitude sector east of Tharsis in the same fashion as storms in preceding years. Upon reaching low latitudes, this dust storm rapidly intensified and spread, yielding the highest dust optical depths at low to mid southern latitudes. It appears that these flushing storms are present in most Mars years and significantly contribute to the seasonally-varying envelope of background dust opacity and global mean temperature. We will present a study of the climatology of traveling baroclinic wave behavior present in annual cycle simulations of the martian atmosphere using the GFDL Mars general circulation model (MGCM). In general, we find that zonal waves 2 and 3 are favored in the NH fall and late winter seasons, as observed, and that these waves are modulated by topography to favor storm development in the low elevation regions. We will also show high-resolution simulations with surface stress dependent interactive dust lifting that provide insight into the storm intensification stage as dust is transported southward in these basins. The inclusion of predicted water ice clouds provides an additional means of comparing the simulated circulations with observed dust and water ice cloud morphologies.

  16. The Simulation of Transient Eddies and Frontal Systems in the Martian Atmosphere

    NASA Astrophysics Data System (ADS)

    Wilson, J.

    2006-12-01

    The initiation and evolution of a number of regional scale dust storms has been documented in detail with MOC imagery and with TES temperature and dust opacity observations. These storms are evidently associated with traveling waves embedded in the strong westerly jet that is present in the northern hemisphere in the fall, winter and spring seasons. The most prominent storms occurred in the low topography regions (Acidalia, Arcadia and Utopia) within two seasonal windows (Ls=200-240 and Ls =305-340) before and after northern winter solstice. In a number of cases these storms move southward to the equator where they rapidly intensify and spread, yielding the highest dust optical depths at low to mid southern latitudes. These "flushing" storms are present in most Mars years and significantly contribute to the seasonally-varying envelope of background dust opacity and global mean temperature. We will present a study of the climatology of traveling baroclinic wave behavior present in annual cycle simulations of the martian atmosphere using the GFDL Mars general circulation model. In general, we find that zonal waves 2 and 3 are favored in the NH fall and late winter seasons, and that these waves are modulated by topography to favor storm development in the low elevation regions. The inclusion of predicted water ice clouds provides an additional means of comparing the simulated circulations with observed dust and water ice cloud morphologies. The radiative effects of polar hood clouds can have a significant effect on the traveling wave climatology by modifying the temperature gradient across the polar vortex. We will also show high- resolution simulations with surface stress-dependent interactive dust lifting that provide insight into the storm intensification stage as dust is transported southward in these basins.

  17. Transient two-phase CFD simulation of overload operating conditions and load rejection in a prototype sized Francis turbine

    NASA Astrophysics Data System (ADS)

    Mössinger, Peter; Jung, Alexander

    2016-11-01

    An increasing shift in operating conditions of hydropower turbines towards peak load operations comes with the necessity for numerical methods to account for such operations. This requires modifications to state-of-the-art CFD simulations. In the first part of this paper a 1D hydroacoustic model to represent the pressure oscillations in the penstock was introduced and coupled with a commercial CFD solver. Based on previous studies, various changes in cavitation and turbulence modeling were done to influence the behavior of a cavitating vortex rope typically occurring at high load conditions of a Francis turbine. In the second part, mesh motion was added to this model to simulate a load rejection starting from full load conditions. It was shown that additional extensions to the 3D CFD model are compulsory to model specific operating conditions as well as transient operations. Thus, accordance with measurement data at overload operation was improved and only small deviations remained. For the load rejection the maximum overspeed was well captured and the comparison of guide vane torques with model test measurements showed a sufficient agreement. With the gained insights, occurring effects which influence the performance and the life-time can be detected and conclusions for the hydraulic design as well as the operating mode can be drawn. Upcoming studies will focus on evaluating the flow field in detail and on reducing the remaining deviations by further extending the mathematical model.

  18. Simulation of the transient processes of load rejection under different accident conditions in a hydroelectric generating set

    NASA Astrophysics Data System (ADS)

    Guo, W. C.; Yang, J. D.; Chen, J. P.; Peng, Z. Y.; Zhang, Y.; Chen, C. C.

    2016-11-01

    Load rejection test is one of the essential tests that carried out before the hydroelectric generating set is put into operation formally. The test aims at inspecting the rationality of the design of the water diversion and power generation system of hydropower station, reliability of the equipment of generating set and the dynamic characteristics of hydroturbine governing system. Proceeding from different accident conditions of hydroelectric generating set, this paper presents the transient processes of load rejection corresponding to different accident conditions, and elaborates the characteristics of different types of load rejection. Then the numerical simulation method of different types of load rejection is established. An engineering project is calculated to verify the validity of the method. Finally, based on the numerical simulation results, the relationship among the different types of load rejection and their functions on the design of hydropower station and the operation of load rejection test are pointed out. The results indicate that: The load rejection caused by the accident within the hydroelectric generating set is realized by emergency distributing valve, and it is the basis of the optimization for the closing law of guide vane and the calculation of regulation and guarantee. The load rejection caused by the accident outside the hydroelectric generating set is realized by the governor. It is the most efficient measure to inspect the dynamic characteristics of hydro-turbine governing system, and its closure rate of guide vane set in the governor depends on the optimization result in the former type load rejection.

  19. 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.

  20. Effective grid-dependent dispersion coefficient for conservative and reactive transport simulations in heterogeneous porous media

    NASA Astrophysics Data System (ADS)

    Cortinez, J. M.; Valocchi, A. J.; Herrera, P. A.

    2013-12-01

    Because of the finite size of numerical grids, it is very difficult to correctly account for processes that occur at different spatial scales to accurately simulate the migration of conservative and reactive compounds dissolved in groundwater. In one hand, transport processes in heterogeneous porous media are controlled by local-scale dispersion associated to transport processes at the pore-scale. On the other hand, variations of velocity at the continuum- or Darcy-scale produce spreading of the contaminant plume, which is referred to as macro-dispersion. Furthermore, under some conditions both effects interact, so that spreading may enhance the action of local-scale dispersion resulting in higher mixing, dilution and reaction rates. Traditionally, transport processes at different spatial scales have been included in numerical simulations by using a single dispersion coefficient. This approach implicitly assumes that the separate effects of local-dispersion and macro-dispersion can be added and represented by a unique effective dispersion coefficient. Moreover, the selection of the effective dispersion coefficient for numerical simulations usually do not consider the filtering effect of the grid size over the small-scale flow features. We have developed a multi-scale Lagragian numerical method that allows using two different dispersion coefficients to represent local- and macro-scale dispersion. This technique considers fluid particles that carry solute mass and whose locations evolve according to a deterministic component given by the grid-scale velocity and a stochastic component that corresponds to a block-effective macro-dispersion coefficient. Mass transfer between particles due to local-scale dispersion is approximated by a meshless method. We use our model to test under which transport conditions the combined effect of local- and macro-dispersion are additive and can be represented by a single effective dispersion coefficient. We also demonstrate that for

  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. Effect of Electromagnetic Ruler Braking (EMBr) on Transient Turbulent Flow in Continuous Slab Casting using Large Eddy Simulations

    NASA Astrophysics Data System (ADS)

    Chaudhary, R.; Thomas, B. G.; Vanka, S. P.

    2012-06-01

    Static electromagnetic braking (EMBr) fields affect greatly the turbulent flow pattern in steel continuous casting, which leads to potential benefits such as decreasing flow instability, surface defects, and inclusion entrapment if applied correctly. To gain a fundamental understanding of how EMBr affects transient turbulent flow, the current work applies large eddy simulations (LES) to investigate the effect of three EMBr ruler brake configurations on transient turbulent flow through the bifurcated nozzle and mold of a liquid-metal GaInSn model of a typical steel slab-casting process, but with deep nozzle submergence and insulated walls with no solidifying shell. The LES calculations are performed using an in-house graphic-processing-unit-based computational-fluid-dynamics code (LES-CU-FLOW) on a mesh of ~7 million brick cells. The LES model is validated first via ultrasonic velocimetry measurements in this system. It is then applied to quantify the mean and instantaneous flow structures, Reynolds stresses, turbulent kinetic energy and its budgets, and proper orthogonal modes of four cases. Positioning the strongest part of the ruler magnetic field over the nozzle bottom suppresses turbulence in this region, thus reducing nozzle well swirl and its alternation. This process leads to strong and focused jets entering the mold cavity making large-scale and low-frequency (<0.02 Hz) flow variations in the mold with detrimental surface velocity variations. Lowering the ruler below nozzle deflects the jets upward, leading to faster surface velocities than the other cases. The double-ruler and no-EMBr cases have the most stable flow. The magnetic field generates large-scale vortical structures tending toward two-dimensional (2-D) turbulence. To avoid detrimental large-scale, low-frequency flow variations, it is recommended to avoid strong magnetic fields across the nozzle well and port regions.

  3. Role of dayside transients in a substorm process: Results from the global kinetic simulation Vlasiator

    NASA Astrophysics Data System (ADS)

    Palmroth, M.; Hoilijoki, S.; Pfau-Kempf, Y.; Hietala, H.; Nishimura, Y.; Angelopoulos, V.; Pulkkinen, T. I.; Ganse, U.; Hannuksela, O.; von Alfthan, S.; Battarbee, M. C.; Vainio, R. O.

    2015-12-01

    We investigate the dayside-nightside coupling of the magnetospheric dynamics in a global kinetic simulation displaying the entire magnetosphere. We use the newly developed Vlasiator (http://vlasiator.fmi.fi), which is the world's first global hybrid-Vlasov simulation modelling the ions as distribution functions, while electrons are treated as a charge-neutralising fluid. Here, we run Vlasiator in the 5-dimensional (5D) setup, where the ordinary space is presented in the 2D noon-midnight meridional plane, embedding in each grid cell the 3D velocity space. This approach combines the improved physical solution with fine resolution, allowing to investigate kinetic processes as a consequence of the global magnetospheric evolution. The simulation is during steady southward interplanetary magnetic field. We observe dayside reconnection and the resulting 2D representations of flux transfer events (FTE). FTE's move tailwards and distort the magnetopause, while the largest of them even modify the plasma sheet location. In the nightside, the plasma sheet shows bead-like density enhancements moving slowly earthward. The tailward side of the dipolar field stretches. Strong reconnection initiates first in the near-Earth region, forming a tailward-moving magnetic island that cannibalises other islands forming further down the tail, increasing the island's volume and complexity. After this, several reconnection lines are formed again in the near-Earth region, resulting in several magnetic islands. At first, none of the earthward moving islands reach the closed field region because just tailward of the dipolar region exists a relatively stable X-line, which is strong enough to push most of the magnetic islands tailward. However, finally one of the tailward X-lines is strong enough to overcome the X-line nearest to Earth, forming a strong surge into the dipolar field region as there is nothing anymore to hold back the propagation of the structure. We investigate this substorm

  4. 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)

  5. Transient simulation of nozzle geometry change during ablation in high-voltage circuit breakers

    NASA Astrophysics Data System (ADS)

    Arabi, Sina; Trépanier, Jean-Yves; Camarero, Ricardo

    2015-02-01

    In high voltage circuit breakers, radiated heat from the electric arc is strongly absorbed by surrounding poly-tetra-fluro-ethylene (PTFE) parts and causes them to reach their vaporization temperature and ablate. Ablation deforms the PTFE parts, widens the throat and hence, changes the nozzle geometry. This paper presents a physical model coupling plasma flow simulation with erosion and movement of the PTFE walls to study this phenomena. The model is first applied and validated on a segmented tube case and on a model SF6 circuit breaker for which the experimental data is available. Then, the model is used to investigate the effect of the surface ablation on the nozzle geometry in a long-operation time.

  6. Numerical simulation transient electron distribution of direct current negative corona discharge in air

    NASA Astrophysics Data System (ADS)

    Liu, Xinghua; Xian, Richang; Yu, Peng; Pei, Ying; Lv, Xuebin; Sun, Xuefeng; Wang, Tao; Ning, Shangyuan; Wang, Shikun

    2017-05-01

    In order to explore the characteristics of electron in DC negative corona discharge, microcosmic process of negative corona discharge in air is simulated in this paper. The numerical computation is established with a bar-plate electrode configuration with an inter-electrode gap of 3.3 mm, the negative DC voltage applied to the bar is 5.0 kV, the pressure in air discharge is fixed at 1.0 atm, and the gas temperature is assumed to be a constant (300 K). By solution the system of electron conservation equation, the electron mean energy conservation, the heavy species multi-component diffusion transport equation, and the Poisson’s equation, characteristics of electrons (electron mean energy, electron density, and generation and dissipation performances of electrons) at 6 representative time points during a pulse are obtained and then discussed emphatically.

  7. Impact of transient soil water simulation to estimated nitrogen leaching and emission at high- and low-deposition forest sites in southern California

    Treesearch

    Yuan. Yuan; Thomas. Meixner; Mark E. Fenn; Jirka. Simunek

    2011-01-01

    Soil water dynamics and drainage are key abiotic factors controlling losses of atmospherically deposited N in Southern California. In this paper soil N leaching and trace gaseous emissions simulated by the DAYCENT biogeochemical model using its original semi‐dynamic water flow module were compared to that coupled with a finite element transient water flow...

  8. 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

  9. 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.

  10. 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.

  11. 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.

  12. Accelerating moderately stiff chemical kinetics in reactive-flow simulations using GPUs

    NASA Astrophysics Data System (ADS)

    Niemeyer, Kyle E.; Sung, Chih-Jen

    2014-01-01

    The chemical kinetics ODEs arising from operator-split reactive-flow simulations were solved on GPUs using explicit integration algorithms. Nonstiff chemical kinetics of a hydrogen oxidation mechanism (9 species and 38 irreversible reactions) were computed using the explicit fifth-order Runge-Kutta-Cash-Karp method, and the GPU-accelerated version performed faster than single- and six-core CPU versions by factors of 126 and 25, respectively, for 524,288 ODEs. Moderately stiff kinetics, represented with mechanisms for hydrogen/carbon-monoxide (13 species and 54 irreversible reactions) and methane (53 species and 634 irreversible reactions) oxidation, were computed using the stabilized explicit second-order Runge-Kutta-Chebyshev (RKC) algorithm. The GPU-based RKC implementation demonstrated an increase in performance of nearly 59 and 10 times, for problem sizes consisting of 262,144 ODEs and larger, than the single- and six-core CPU-based RKC algorithms using the hydrogen/carbon-monoxide mechanism. With the methane mechanism, RKC-GPU performed more than 65 and 11 times faster, for problem sizes consisting of 131,072 ODEs and larger, than the single- and six-core RKC-CPU versions, and up to 57 times faster than the six-core CPU-based implicit VODE algorithm on 65,536 ODEs. In the presence of more severe stiffness, such as ethylene oxidation (111 species and 1566 irreversible reactions), RKC-GPU performed more than 17 times faster than RKC-CPU on six cores for 32,768 ODEs and larger, and at best 4.5 times faster than VODE on six CPU cores for 65,536 ODEs. With a larger time step size, RKC-GPU performed at best 2.5 times slower than six-core VODE for 8192 ODEs and larger. Therefore, the need for developing new strategies for integrating stiff chemistry on GPUs was discussed.

  13. 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.

  14. The technique for Simulation of Transient Combustion Processes in the Rocket Engine Operating with Gaseous Fuel “Hydrogen and Oxygen”

    NASA Astrophysics Data System (ADS)

    Zubanov, V. M.; Stepanov, D. V.; Shabliy, L. S.

    2017-01-01

    The article describes the method for simulation of transient combustion processes in the rocket engine. The engine operates on gaseous propellant: oxygen and hydrogen. Combustion simulation was performed using the ANSYS CFX software. Three reaction mechanisms for the stationary mode were considered and described in detail. Reactions mechanisms have been taken from several sources and verified. The method for converting ozone properties from the Shomate equation to the NASA-polynomial format was described in detail. The way for obtaining quick CFD-results with intermediate combustion components using an EDM model was found. Modeling difficulties with combustion model Finite Rate Chemistry, associated with a large scatter of reference data were identified and described. The way to generate the Flamelet library with CFX-RIF is described. Formulated adequate reaction mechanisms verified at a steady state have also been tested for transient simulation. The Flamelet combustion model was recognized as adequate for the transient mode. Integral parameters variation relates to the values obtained during stationary simulation. A cyclic irregularity of the temperature field, caused by precession of the vortex core, was detected in the chamber with the proposed simulation technique. Investigations of unsteady processes of rocket engines including the processes of ignition were proposed as the area for application of the described simulation technique.

  15. CFD transient simulation of the cough clearance process using an Eulerian wall film model.

    PubMed

    Paz, Concepción; Suárez, Eduardo; Vence, Jesús

    2017-02-01

    In this study, a cough cycle is reproduced using a computational methodology. The Eulerian wall film approach is proposed to simulate airway mucus flow during a cough. The reproduced airway domain is based on realistic geometry from the literature and captures the deformation of flexible tissue. To quantify the overall performance of this complex phenomenon, cough efficiency (CE) was calculated, which provided an easily reproducible measurement parameter for the cough clearance process. Moreover, the effect of mucus layer thickness was examined. The relationship between the CE and the mucus viscosity was quantified using reductions from 20 to 80%. Finally, predictions of CE values based on healthy person inputs were compared with values obtained from patients with different respiratory diseases, including chronic obstructive pulmonary disease (COPD) and respiratory muscle weakness (RMW). It was observed that CE was reduced by 50% in patients with COPD compared with that of a healthy person. On average, CE was reduced in patients with RMW to 10% of the average value of a healthy person.

  16. Magnitude of the Suess Effect in North Atlantic - a Study of Foraminifera and Transient Tracer Simulations

    NASA Astrophysics Data System (ADS)

    Zhou, Y.; Oppo, D.; Gebbie, G.; Thornalley, D. J.

    2016-02-01

    The Suess Effect is the decrease of δ 13C in the atmosphere due to the burning of fossil fuels. The recent decrease in δ 13C in the deep sea due to uptake of carbon has been measured in samples taken on hydrographic surveys, although these surveys only provide snapshots of deep sea δ 13C. The long-term decrease in δ 13C has been estimated using modern hydrographic properties, but there are no direct measurements. Here we present records of δ 13C from benthic and planktonic foraminifera, collected south of Iceland in the North Atlantic Ocean. The cores have high accumulation rates and, based on radiocarbon, modern core tops. We find a monotonic decreasing trend since 1850 that is significant in two out of the three benthic records we have generated. A tracer simulation, with Transit Time Distribution and Equilibrium Time Distribution generated from previous tracer modeling studies, predicts a trend that is similar to our observations at the core sites. The presence of the Suess Effect in some of the cores is consistent with previous estimates on the uptake of anthropogenic CO{}2 in the newly formed North Atlantic Deep Water.

  17. Transient helicity in intrinsically disordered Axin-1 studied by NMR spectroscopy and molecular dynamics simulations

    PubMed Central

    Bomblies, Rainer; Luitz, Manuel Patrick; Scanu, Sandra; Madl, Tobias

    2017-01-01

    Many natural proteins are, as a whole or in part, intrinsically disordered. Frequently, such intrinsically disordered regions (IDRs) undergo a transition to a defined and often helical conformation upon binding to partner molecules. The intrinsic propensity of an IDR sequence to fold into a helical conformation already in the absence of a binding partner can have a decisive influence on the binding process and affinity. Using a combination of NMR spectroscopy and molecular dynamics (MD) simulations we have investigated the tendency of regions of Axin-1, an intrinsically disordered scaffolding protein of the WNT signaling pathway, to form helices in segments interacting with binding partners. Secondary chemical shifts from NMR measurements show an increased helical population in these regions. Systematic application of MD advanced sampling approaches on peptide segments of Axin-1 reproduces the experimentally observed tendency and allows insights into the distribution of segment conformations and free energies of helix formation. The results, however, were found to dependent on the force field water model. Recent water models specifically designed for IDRs significantly reduce the predicted helical content and do not improve the agreement with experiment. PMID:28355271

  18. 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

  19. 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.

  20. 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.

  1. Identifying the contribution of capillary, film and vapour flow by inverse simulation of transient evaporation experiments

    NASA Astrophysics Data System (ADS)

    Iden, Sascha; Diamantopoulos, Efstathios; Durner, Wolfgang

    2017-04-01

    Evaporation from bare soil is an important component of the water cycle and the surface energy balance in arid and semi-arid regions. Modeling soil water movement in dry soil and predicting the evaporation fluxes to the atmosphere still face considerable challenges. Flow simulations rely on a proper conceptual model for water flow and an adequate parameterization of soil hydraulic properties. While the inclusion of vapor flow into variably-saturated flow models has become more widespread recently, the parametrization of the unsaturated hydraulic conductivity function in dry soil is often still based on sparse literature data from the past which do not extend into the dry range. Another shortcoming is that standard models of hydraulic conductivity do not account for water flow in incompletely-filled pores, i.e. film and corner flow. The objective of this study was to identify soil hydraulic properties by inverse modeling, with a particular focus on the medium to dry moisture range. We conducted evaporation experiments on large soil columns under laboratory conditions and used an extended instrumentation, consisting of minitensiometers and relative humidity sensors, to measure the pressure head over a wide range from saturation to -100 MPa. Evaporation rate and column-averaged water content were measured gravimetrically. The resulting data were evaluated by inverse modeling using the isothermal Richards equation as process model. Our results clearly demonstrate that classic models of soil hydraulic conductivity which are based on the assumption that water flows exclusively in water-filled capillaries, cannot describe the observed time series of pressure head and relative humidity. An adequate description of the observations was only possible by accounting for isothermal vapor flow and an additional flow of liquid water. The physical cause of the latter could be film and corner flow as proposed before based on a theoretical analysis of water flow in angular porous

  2. Measured vs. Simulated Transients of Temperature Logs - A Test of Borehole Climatology

    NASA Astrophysics Data System (ADS)

    Majorowicz, J.; Skinner, W.; Gosnold, W.; Safanda, J.

    2005-12-01

    Twenty-seven temperature-depth (T-z) profiles from shallow boreholes of less than 250 m in depth in mostly arid areas of the Canadian Prairie Provinces and northern U.S.A. Great Plains initially measured in the 1980's and early 1990's and repeated in the years 1995, 1999, 2000, 2004 and 2005 are compared with synthetic profiles based on the surface air temperature time series at nearby meteorological stations. Similar comparisons are currently being made for the northern U.S.A. Great Plains. The multiple T-z profiles of southwestern Canadian boreholes indicate a general agreement between ground surface temperature (GST) warming and warming observed in surface air temperature (SAT) series from meteorological stations. GST temperature changes of 0.1 - 0.2° C and 0.4° C are observed between the measurements for the shorter (decade) and longer (two decades) time spans, respectively. Temperature changes for the last 200 years derived from the FSI inversion of the deeper logs in southern Saskatchewan and southern-central Alberta in Canada are 2.5° C. These changes correspond to those changes derived from synthetic profiles in which surface temperature time series are used as forcing signals. Repeated measurements in the U.S.A. northern Great Plains (North Dakota) show similar large relative temperature change as do the Saskatchewan wells. The comparison of changes from repeated temperature logs in the high warming areas of the Canadian Prairies and U.S.A. Great Plains with those simulated from SAT forcing shows that surface temperature forcing is responsible for the majority of the observed deviation of temperature with depth. In some cases however, differences higher than the error of measurements are observed between the model based on surface temperature forcing and observation. These are interpreted in terms of well hydrogeological conditions and the influence of snow cover.

  3. 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

  4. Solar influence on climate during the past millennium: Results from transient simulations with the NCAR Climate System Model

    PubMed Central

    Ammann, Caspar M.; Joos, Fortunat; Schimel, David S.; Otto-Bliesner, Bette L.; Tomas, Robert A.

    2007-01-01

    The potential role of solar variations in modulating recent climate has been debated for many decades and recent papers suggest that solar forcing may be less than previously believed. Because solar variability before the satellite period must be scaled from proxy data, large uncertainty exists about phase and magnitude of the forcing. We used a coupled climate system model to determine whether proxy-based irradiance series are capable of inducing climatic variations that resemble variations found in climate reconstructions, and if part of the previously estimated large range of past solar irradiance changes could be excluded. Transient simulations, covering the published range of solar irradiance estimates, were integrated from 850 AD to the present. Solar forcing as well as volcanic and anthropogenic forcing are detectable in the model results despite internal variability. The resulting climates are generally consistent with temperature reconstructions. Smaller, rather than larger, long-term trends in solar irradiance appear more plausible and produced modeled climates in better agreement with the range of Northern Hemisphere temperature proxy records both with respect to phase and magnitude. Despite the direct response of the model to solar forcing, even large solar irradiance change combined with realistic volcanic forcing over past centuries could not explain the late 20th century warming without inclusion of greenhouse gas forcing. Although solar and volcanic effects appear to dominate most of the slow climate variations within the past thousand years, the impacts of greenhouse gases have dominated since the second half of the last century. PMID:17360418

  5. 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.

  6. 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.

  7. A novel CFS-PML boundary condition for transient electromagnetic simulation using a fictitious wave domain method

    NASA Astrophysics Data System (ADS)

    Hu, Yanpu; Egbert, Gary; Ji, Yanju; Fang, Guangyou

    2017-01-01

    In this study, we apply fictitious wave domain (FWD) methods, based on the correspondence principle for the wave and diffusion fields, to finite difference (FD) modeling of transient electromagnetic (TEM) diffusion problems for geophysical applications. A novel complex frequency shifted perfectly matched layer (PML) boundary condition is adapted to the FWD to truncate the computational domain, with the maximum electromagnetic wave propagation velocity in the FWD used to set the absorbing parameters for the boundary layers. Using domains of varying spatial extent we demonstrate that these boundary conditions offer significant improvements over simpler PML approaches, which can result in spurious reflections and large errors in the FWD solutions, especially for low frequencies and late times. In our development, resistive air layers are directly included in the FWD, allowing simulation of TEM responses in the presence of topography, as is commonly encountered in geophysical applications. We compare responses obtained by our new FD-FWD approach and with the spectral Lanczos decomposition method on 3-D resistivity models of varying complexity. The comparisons demonstrate that our absorbing boundary condition in FWD for the TEM diffusion problems works well even in complex high-contrast conductivity models.

  8. Simulation of steady state and transient cardiac muscle response experiments with a Huxley-based contraction model.

    PubMed

    Negroni, Jorge A; Lascano, Elena C

    2008-08-01

    A cardiac muscle model is presented with the purpose of representing a wide range of mechanical experiments at constant and transient Ca(2+) concentration. Modifications of a previous model were: weak and power attached crossbridge states, a troponin system involving three consecutive regulatory troponin-tropomyosin units acting together in Ca(2+) kinetics and detachment constants depending on crossbridge length. This model improved cooperativity (Hill coefficient close to 4) and the force-velocity relationship, and incorporated the representation of the four phases of muscle response to length and force steps, isotonic shortening and isosarcometric contractions, preserving previous satisfactory results. Moreover, experimentally reported effects, such as length dependence on Ca(2+) affinity, the decreased cooperativity at higher Ca(2+) concentrations, temperature effects on the stiffness-frequency relationship and the isometric internal shortening due to series elasticity, were obtained. In conclusion, the model is more comprehensive than a previous version because it is able to represent a wider variety of steady state experiments, the mechanical variables in twitches can be adequately related to intracellular Ca(2+), and all the simulations were performed with the same set of parameters.

  9. Solar influence on climate during the past millennium: results from transient simulations with the NCAR Climate System Model.

    PubMed

    Ammann, Caspar M; Joos, Fortunat; Schimel, David S; Otto-Bliesner, Bette L; Tomas, Robert A

    2007-03-06

    The potential role of solar variations in modulating recent climate has been debated for many decades and recent papers suggest that solar forcing may be less than previously believed. Because solar variability before the satellite period must be scaled from proxy data, large uncertainty exists about phase and magnitude of the forcing. We used a coupled climate system model to determine whether proxy-based irradiance series are capable of inducing climatic variations that resemble variations found in climate reconstructions, and if part of the previously estimated large range of past solar irradiance changes could be excluded. Transient simulations, covering the published range of solar irradiance estimates, were integrated from 850 AD to the present. Solar forcing as well as volcanic and anthropogenic forcing are detectable in the model results despite internal variability. The resulting climates are generally consistent with temperature reconstructions. Smaller, rather than larger, long-term trends in solar irradiance appear more plausible and produced modeled climates in better agreement with the range of Northern Hemisphere temperature proxy records both with respect to phase and magnitude. Despite the direct response of the model to solar forcing, even large solar irradiance change combined with realistic volcanic forcing over past centuries could not explain the late 20th century warming without inclusion of greenhouse gas forcing. Although solar and volcanic effects appear to dominate most of the slow climate variations within the past thousand years, the impacts of greenhouse gases have dominated since the second half of the last century.

  10. Molecular dynamics simulation study on the transient response of solvation structure during the translational diffusion of solute.

    PubMed

    Yamaguchi, T; Matsuoka, T; Koda, S

    2005-01-01

    The transient response function of the density profile of the solvent around a solute during the translational diffusion of the solute is formulated based on the generalized Langevin formalism. The resultant theory is applied to both neat Lennard-Jones fluids and cations in liquid water, and the response functions are obtained from the analysis of the molecular dynamics simulations. In the case of the self-diffusion of Lennard-Jones fluids, the responses of the solvation structures are in harmony with conventional pictures based on the mode-coupling theory, that is, the binary collision in the low-density fluids, the backflow effect from medium to high density fluids, and the backscatter effect in the liquids near the triple point. In the case of cations in water, the qualitative behavior is strongly dependent on the size of cations. The pictures similar to simple dense liquids are obtained for the large ion and the neutral molecule, while the solvent waters within the first solvation shell of small ions show an oscillatory response in the short-time region. In particular, the oscillation is remarkably underdumped for lithium ion. The origin of the oscillation is discussed in relation to the theoretical treatment of the translational diffusion of ions in water. (c) 2005 American Institute of Physics.

  11. Molecular dynamics simulation study on the transient response of solvation structure during the translational diffusion of solute

    NASA Astrophysics Data System (ADS)

    Yamaguchi, T.; Matsuoka, T.; Koda, S.

    2005-01-01

    The transient response function of the density profile of the solvent around a solute during the translational diffusion of the solute is formulated based on the generalized Langevin formalism. The resultant theory is applied to both neat Lennard-Jones fluids and cations in liquid water, and the response functions are obtained from the analysis of the molecular dynamics simulations. In the case of the self-diffusion of Lennard-Jones fluids, the responses of the solvation structures are in harmony with conventional pictures based on the mode-coupling theory, that is, the binary collision in the low-density fluids, the backflow effect from medium to high density fluids, and the backscatter effect in the liquids near the triple point. In the case of cations in water, the qualitative behavior is strongly dependent on the size of cations. The pictures similar to simple dense liquids are obtained for the large ion and the neutral molecule, while the solvent waters within the first solvation shell of small ions show an oscillatory response in the short-time region. In particular, the oscillation is remarkably underdumped for lithium ion. The origin of the oscillation is discussed in relation to the theoretical treatment of the translational diffusion of ions in water.

  12. Numerical Simulation of Transient Development of Flame, Temperature and Velocity under Reduced Gravity in a Methane Air Diffusion Flame

    NASA Astrophysics Data System (ADS)

    Bhowal, Arup Jyoti; Mandal, Bijan Kumar

    2017-02-01

    A methane air co flow diffusion flame has been numerically simulated with the help of an in-house developed code at normal gravity, 0.5 G, and 0.0001 G (microgravity) for the study of transient behavior of the flame in terms of flame shape, temperature profile and velocity (streamlines). The study indicates that lower is the gravity level, the higher is the time of early transience. The flame developments during transience are marked by the formation of a secondary flamelet at different heights above the primary flame at all gravity levels. The development of temperature profile at microgravity takes a much longer time to stabilize than the flame development. At normal gravity and 0.5 G gravity level, streamlines, during transience, show intermediate vortices which are finally replaced by recirculation of ambient air from the exit plane. At microgravity, neither any vortex nor any recirculation at any stage is observed. Centerline temperature plots, at all gravity levels during transience, demonstrate a secondary peak at some instants as a consequence of the secondary flamelet formation. The centerline velocity at microgravity decreases gradually during transience, unlike at other two gravity levels where the fall is very sharp and is indicative of negligible buoyancy at microgravity.

  13. A parameter-free prediction of simulated crystal nucleation times in the Lennard-Jones system: from the steady-state nucleation to the transient time regime.

    PubMed

    Peng, Lu Jian; Morris, James R; Aga, Rachel S

    2010-08-28

    Large scale simulations of crystal nucleation from the liquid are performed using the Lennard-Jones potential to determine the time required for nucleation. By considering both transient and finite-size effects, we for the first time successfully predict the nucleation time without any parameter fitting in the Lennard-Jones system. All necessary parameters are derived from separate, equilibrium simulations. At small undercoolings, large system size effects are observed. The required system size is not only determined by the size of the critical nuclei, but also the characteristic spacing between them. Two distinct nucleation regions are predicted by theory and observed by the simulations, which are dominated by the transient time and the steady-state nucleation time, respectively.

  14. 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.

  15. A parameter free prediction of simulated crystal nucleation times in the Lennard-Jones system: from steady state nucleation to the transient-time regime

    SciTech Connect

    Peng, L.; Morris, James R; Aga, Rachel

    2010-01-01

    Large scale simulations of crystal nucleation from the liquid are performed using the Lennard-Jones potential, to determine the time required for nucleation. By considering both transient and finite-size effects, we successfully predict the nucleation time within order of magnitude without any parameter fitting. All necessary parameters are derived from separate, equilibrium simulations. At smaller undercoolings, large system sizes are required, not only to accommodate large critical nuclei, but also to control statistical effects that are controlled by the density of critical nuclei. Two distinct nucleation regions are observed in the simulations, which are dominated by transient time and steady state nucleation time, respectively. At deep undercoolings, we still show consistency between predicted transient times and simulated nucleation times, which suggests that the short nucleation times in simulations are due to a small barrier to nucleation, rather than spinodal transformation that have been previously predicted. We compare with similar, previous results on a model of Al, which does not show such rapid nucleation at low temperatures, and suggest that the differences are due to the behavior of the reduced barrier G*/kBT.

  16. 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.

  17. 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.

  18. 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.

  19. A Microcomputer Simulation Program to Model Transient and Steady-State Detection of an Evading Submarine by a Searching Submarine in a False Transient Environment

    DTIC Science & Technology

    1988-09-01

    subroutines. This type of structuring facilitates easy alteration of major program functions by a knowledgeable programmer. However, a compiled version...the ’mainframe" requirement common among most submarine versus submarine simulation programs. . The simulation search scenario is easy to set-up using...the subroutines: FALTR, HSCRN, IN, C LSJ, OUT, FLOSS , POSIT, REFLCT, SRCR, SSDET, TGCR, C TGTR, TRACK, TROR, TRDET, LRNDPC, LNORPC, LGAMPC. C C

  20. Self-propagating exothermic reaction analysis in Ti/Al reactive films using experiments and computational fluid dynamics simulation

    NASA Astrophysics Data System (ADS)

    Sen, Seema; Lake, Markus; Kroppen, Norman; Farber, Peter; Wilden, Johannes; Schaaf, Peter

    2017-02-01

    This study describes the self-propagating exothermic reaction in Ti/Al reactive multilayer foils by using experiments and computational fluid dynamics simulation. The Ti/Al foils with different molar ratios of 1Ti/1Al, 1Ti/2Al and 1Ti/3Al were fabricated by magnetron sputtering method. Microstructural characteristics of the unreacted and reacted foils were analyzed by using electronic and atomic force microscopes. After an electrical ignition, the influence of ignition potentials on reaction propagation has been experimentally investigated. The reaction front propagates with a velocity of minimum 0.68 ± 0.4 m/s and maximum 2.57 ± 0.6 m/s depending on the input ignition potentials and the chemical compositions. Here, the 1Ti/3Al reactive foil exhibits both steady state and unsteady wavelike reaction propagation. Moreover, the numerical computational fluid dynamics (CFD) simulation shows the time dependent temperature flow and atomic mixing in a nanoscale reaction zone. The CFD simulation also indicates the potentiality for simulating exothermic reaction in the nanoscale Ti/Al foil.

  1. Shock simulations of a single-site coarse-grain RDX model using the dissipative particle dynamics method with reactivity

    NASA Astrophysics Data System (ADS)

    Sellers, Michael S.; Lísal, Martin; Schweigert, Igor; Larentzos, James P.; Brennan, John K.

    2017-01-01

    In discrete particle simulations, when an atomistic model is coarse-grained, a tradeoff is made: a boost in computational speed for a reduction in accuracy. The Dissipative Particle Dynamics (DPD) methods help to recover lost accuracy of the viscous and thermal properties, while giving back a relatively small amount of computational speed. Since its initial development for polymers, one of the most notable extensions of DPD has been the introduction of chemical reactivity, called DPD-RX. In 2007, Maillet, Soulard, and Stoltz introduced implicit chemical reactivity in DPD through the concept of particle reactors and simulated the decomposition of liquid nitromethane. We present an extended and generalized version of the DPD-RX method, and have applied it to solid hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX). Demonstration simulations of reacting RDX are performed 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 transition to hot product gases within DPD-RX is presented. Additionally, we discuss several examples of the effect of shock speed and microstructure on the corresponding material chemistry.

  2. 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.

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  7. 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

  8. 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

  9. 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.

  10. 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.

  11. 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.

  12. Simulation of the transient indiffusion-segregation process of triply negatively charged Ga vacancies in GaAs and AlAs/GaAs superlattices

    NASA Astrophysics Data System (ADS)

    You, Horng-Ming; Gösele, Ulrich M.; Tan, Teh Y.

    1993-08-01

    In GaAs and AlAs/GaAs superlattice crystals containing n-type regions, several sets of recent experimental results obtained from diffusion studies require the interpretation that the responsible point defect species, the triply negatively charged Ga vacancy (VGa3-), has attained its thermal equilibrium concentration (CVGa3-eq) at the onset of an experiment. This could be due to either the fact that under heavy n-doping conditions CVGa3-eq is fairly temperature independent, or the fact that the transient process of populating VGa3- from an undersaturated to the appropriate CVGa3-eq value via indiffusion from the surfaces to the interior of the crystals is extremely rapid. We have simulated the transient process of populating VGa3- to the crystal interior. The experiments use crystals consisting of adjacent intrinsic and n-type regions for which CVGa3-eq values are different, leading to the simultaneous occurrence of VGa3- diffusion and segregation phenomena. A diffusion-segregation equation has been derived and subsequently used in the simulation calculations. The simulation results showed that, as long as n-type regions are involved, such transient processes are ineffective and therefore cannot explain the experimental requirement that VGa3- is already present in the appropriate CVGa3-eq(n) value at the onset of an experiment. On the other hand, the transient process is sufficiently rapid for the purely intrinsic crystal cases. These simulation results support our recent finding that the CVGa3-eq(n) values are essentially temperature independent, obtained via a thermodynamic treatment.

  13. 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)

  14. Model and simulation of a flywheel energy storage system at a utility substation using electro-magnetic transients programs

    SciTech Connect

    Weissbach, R.S.; Karady, G.G.; Farmer, R.G.

    1996-11-01

    A flywheel energy storage system for use as an uninterruptible power supply at a utility substation to replace electrochemical batteries has been modeled. The model is developed using the Electro-Magnetic Transients Program (EMTP). Models for the flywheel, permanent magnet (synchronous) motor/generator, rectifiers and inverter have been included. Transient response for loss of power and clearing of a short circuit fault, as well as variation of load voltage due to the flywheel spinning down, is presented.

  15. Nature, correlates, and consequences of stress-related biological reactivity and regulation in Army nurses during combat casualty simulation.

    PubMed

    McGraw, Leigh K; Out, Dorothée; Hammermeister, Jon J; Ohlson, Carl J; Pickering, Michael A; Granger, Douglas A

    2013-01-01

    This study examined the nature, concomitants, and consequences of stress-related biological reactivity and regulation among Army nurses. Saliva was collected, heart rate (HR) and blood pressure (BP) recorded from 38 Army nurses (74% female; mean age 28.5 years [SD=6.5]) before, during, and after participation in the Combat Casualty Stress Scenario (CCSS). Saliva was assayed for cortisol and alpha-amylase (sAA). The CCSS simulates emergency combat rescue, employing two simulated combat casualties, aversive body odors, recorded battlefield sounds, and smoke in a low light environment. Participants locate and conduct preliminary assessments of the simulated patients, triage based on injury severity, initiate treatment, and coordinate medical evacuation by radio. Results revealed large magnitude increases in cortisol, sAA, HR, systolic BP and diastolic BP in response to the CCSS, followed by recovery to baseline levels 30min after the task for all physiological parameters except cortisol. Age, gender, perceived difficulty of the CCSS, and previous nursing experience were associated with individual differences in the magnitude of the physiological responses. Lower levels of performance related to triage and treatment were associated with higher levels of reactivity and slower recovery for some of the physiological measures. The findings raise important questions regarding the utility of integrating measures of the psychobiology of the stress response into training programs designed to prepare first responders to handle highly complex and chaotic rescue situations. Published by Elsevier Ltd.

  16. Comparison of approaches for simulating reactive solute transport involving organic degradation reactions by multiple terminal electron acceptors

    USGS Publications Warehouse

    Curtis, Gary 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 (Δ 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 Δ 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 Δ 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.

  17. Comparison of approaches for simulating reactive solute transport involving organic degradation reactions by multiple terminal electron acceptors

    NASA Astrophysics Data System (ADS)

    Curtis, Gary P.

    2003-04-01

    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 (Δ G) was either less than zero or less than a threshold value. Simulations were performed using a single organic substrate and O 2, FeOOH, SO 4-2 and CO 2 as the terminal electron acceptors. It was assumed that the organic substrate was slowly and completely fermented to CO 2 and H 2 and the H 2 was oxidized by the TEAPs. Simulations using the Monod approach showed that this irreversible rate law forced the reduction of both FeOOH and CO 2 to proceed even when Δ 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 Δ G exceeded a threshold value showed that only simulated H 2 concentrations were affected if the threshold value was the same for each TEAP. Simulated H 2 concentrations were controlled by the fastest reaction of the TEAP, but it was common for reactions to occur concomitantly rather than sequentially.

  18. Transient simulations of the present and the last interglacial climate using the Community Climate System Model version 3: effects of orbital acceleration

    NASA Astrophysics Data System (ADS)

    Varma, Vidya; Prange, Matthias; Schulz, Michael

    2016-11-01

    Numerical simulations provide a considerable aid in studying past climates. Out of the various approaches taken in designing numerical climate experiments, transient simulations have been found to be the most optimal when it comes to comparison with proxy data. However, multi-millennial or longer simulations using fully coupled general circulation models are computationally very expensive such that acceleration techniques are frequently applied. In this study, we compare the results from transient simulations of the present and the last interglacial with and without acceleration of the orbital forcing, using the comprehensive coupled climate model CCSM3 (Community Climate System Model version 3). Our study shows that in low-latitude regions, the simulation of long-term variations in interglacial surface climate is not significantly affected by the use of the acceleration technique (with an acceleration factor of 10) and hence, large-scale model-data comparison of surface variables is not hampered. However, in high-latitude regions where the surface climate has a direct connection to the deep ocean, e.g. in the Southern Ocean or the Nordic Seas, acceleration-induced biases in sea-surface temperature evolution may occur with potential influence on the dynamics of the overlying atmosphere.

  19. Trichloroethylene removal from groundwater in flow-through columns simulating a permeable reactive barrier constructed with plant mulch.

    PubMed

    Shen, Hai; Wilson, John T

    2007-06-01

    Groundwater contaminated with TCE is commonly treated with a permeable reactive barrier (PRB) constructed with zero-valence iron. The cost of iron has driven a search for less costly alternatives, and composted plant mulch has been used as an alternative at several sites. A column study was conducted that simulated conditions in a PRB at Altus Air Force Base, Oklahoma. The reactive matrix was 50% (v/v) shredded tree mulch, 10% cotton gin trash, and 40% sand. The mean residence time of groundwater in the columns was 17 days. The estimated retardation factor for TCE was 12. TCE was supplied at concentrations near 20 microM. Over 793 days of operation, concentrations of TCE in the column effluents varied from 0.1% to 2% of the column influents. Concentrations of cis-DCE, vinyl chloride, ethylene, ethane, and acetylene could account for 1% of the TCE that was removed; however, up to 56% of 13C added as [1,2-13C] TCE in the column influents was recovered as 13C in carbon dioxide. After 383 and 793 d of operation, approximately one-half of the TCE removal was associated with abiotic reactions with FeS that accumulated in the reactive matrix.

  20. Degradation of organic substances and reactive dye in an immobilized-cell sequencing batch reactor operation on simulated textile wastewater.

    PubMed

    Pasukphun, N; Vinitnantharat, S

    2003-01-01

    Textile wastewater generally consists of high organic substances and is strongly colored. Reactive dye has been used extensively in the textile industries. It is water soluble and difficult to remove by chemical coagulation. Removal of organic substances simultaneously with dye can be achieved by a biological process. This study aims to investigate the treatability of the organic substances and reactive dye in immobilized-cell sequencing batch reactors (SBR). Three different supporting medias namely activated carbon, steel slag and plastic were used. The performance of each reactor was compared with a conventional sequencing batch reactor. The simulated textile wastewater containing the reactive azo dye Procion Red H-E7B of a concentration of 40 mg/L and COD 300 mg/L, was fed into the reactors. The supporting media in the SBR system, it will enhance the capability of COD and dye operating of the SBRs consisted of 5 periods; Fill 1.5 h, React (anoxic:oxic) 20 (14:6) h, Settle 1.5 h, Draw 0.5 h and Idle 0.5 h. The results revealed that by adding removal. During a steady state of operation, the COD and dye concentrations of each period were investigated. In addition, the prolonged anoxic period brought about better decolorization efficiency.

  1. The importance of conceptual models in the reactive transport simulation of oxygen ingress in sparsely fractured crystalline rock.

    PubMed

    Macquarrie, K T B; Mayer, K U; Jin, B; Spiessl, S M

    2010-03-01

    Redox evolution in sparsely fractured crystalline rocks is a key, and largely unresolved, issue when assessing the geochemical suitability of deep geological repositories for nuclear waste. Redox zonation created by the influx of oxygenated waters has previously been simulated using reactive transport models that have incorporated a variety of processes, resulting in predictions for the depth of oxygen penetration that may vary greatly. An assessment and direct comparison of the various underlying conceptual models are therefore needed. In this work a reactive transport model that considers multiple processes in an integrated manner is used to investigate the ingress of oxygen for both single fracture and fracture zone scenarios. It is shown that the depth of dissolved oxygen migration is greatly influenced by the a priori assumptions that are made in the conceptual models. For example, the ability of oxygen to access and react with minerals in the rock matrix may be of paramount importance for single fracture conceptual models. For fracture zone systems, the abundance and reactivity of minerals within the fractures and thin matrix slabs between the fractures appear to provide key controls on O(2) attenuation. The findings point to the need for improved understanding of the coupling between the key transport-reaction feedbacks to determine which conceptual models are most suitable and to provide guidance for which parameters should be targeted in field and laboratory investigations.

  2. Modulation of intracellular calcium transient in response to beta-adrenoceptor stimulation in the hearts of 4-wk-old rats during simulated weightlessness.

    PubMed

    Cui, Yan; Zhang, Shu-Miao; Zhang, Quan-Yu; Fan, Rong; Li, Juan; Guo, Hai-Tao; Bi, Hui; Wang, Yue-Min; Hu, Yu-Zhen; Zheng, Qi-Jun; Gu, Chun-Hu; Yu, Shi-Qiang; Yi, Ding-Hua; Li, Zhi-Chao; Pei, Jian-Ming

    2010-04-01

    Modulation of intracellular calcium ([Ca(2+)](i)) transient in response to beta-adrenoceptor stimulation in the hearts of hindlimb unweighted (HLU) rats during simulated weightlessness has not been reported. In the present study, we adopted the rat tail suspension for 4 wk to simulate weightlessness. Effects of simulated microgravity on beta-adrenoceptor responsiveness were then studied. Mean arterial blood pressure, left ventricular pressure (LVP), systolic function [maximum positive change in pressure over time (+dP/dt(max))], and diastolic function [maximum negative change in pressure over time (-dP/dt(max))] were monitored during the in vivo experiment. beta-Adrenoceptor density was quantitated by radioactive ligand binding. Single rat ventricular myocyte was obtained by enzymatic dissociation method. +/-dP/dt(max), myocyte contraction, intracellular [Ca(2+)](i) transient, and L-type calcium current in response to beta-adrenoceptor stimulation with isoproterenol were measured. Compared with the control group, no significant changes were found in heart weight, body weight, and mean arterial blood pressure, whereas LVP and +/-dP/dt(max) were significantly reduced. LVP and +/-dP/dt(max) were significantly attenuated in the HLU group in response to isoproterenol administration. In the in vitro study, the beta-adrenoceptor density was unchanged. Effects of isoproterenol on electrically induced single-cell contraction and [Ca(2+)](i) transient in myocytes of ventricles in HLU rats were significantly attenuated. The enhanced L-type Ca(2+) current elicited by isoproterenol in cardiomyocytes was significantly decreased in the HLU group. The above results indicate that impaired function of L-type Ca(2+) current and decreased [Ca(2+)](i) transient cause the depressed responsiveness of the beta-adrenoceptor stimulation, which may be partially responsible for the depression of cardiac function.

  3. 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

  4. Multiphase composition changes and reactive oxygen species formation during limonene oxidation in the new Cambridge Atmospheric Simulation Chamber (CASC)

    NASA Astrophysics Data System (ADS)

    Gallimore, Peter J.; Mahon, Brendan M.; Wragg, Francis P. H.; Fuller, Stephen J.; Giorio, Chiara; Kourtchev, Ivan; Kalberer, Markus

    2017-08-01

    The chemical composition of organic aerosols influences their impacts on human health and the climate system. Aerosol formation from gas-to-particle conversion and in-particle reaction was studied for the oxidation of limonene in a new facility, the Cambridge Atmospheric Simulation Chamber (CASC). Health-relevant oxidising organic species produced during secondary organic aerosol (SOA) formation were quantified in real time using an Online Particle-bound Reactive Oxygen Species Instrument (OPROSI). Two categories of reactive oxygen species (ROS) were identified based on time series analysis: a short-lived component produced during precursor ozonolysis with a lifetime of the order of minutes, and a stable component that was long-lived on the experiment timescale (˜ 4 h). Individual organic species were monitored continuously over this time using Extractive Electrospray Ionisation (EESI) Mass Spectrometry (MS) for the particle phase and Proton Transfer Reaction (PTR) MS for the gas phase. Many first-generation oxidation products are unsaturated, and we observed multiphase aging via further ozonolysis reactions. Volatile products such as C9H14O (limonaketone) and C10H16O2 (limonaldehyde) were observed in the gas phase early in the experiment, before reacting again with ozone. Loss of C10H16O4 (7-hydroxy limononic acid) from the particle phase was surprisingly slow. A combination of reduced C = C reactivity and viscous particle formation (relative to other SOA systems) may explain this, and both scenarios were tested in the Pretty Good Aerosol Model (PG-AM). A range of characterisation measurements were also carried out to benchmark the chamber against existing facilities. This work demonstrates the utility of CASC, particularly for understanding the reactivity and health-relevant properties of organic aerosols using novel, highly time-resolved techniques.

  5. Neutronics and Transient Calculations for the Conversion of the Transient Reactor Rest Facility (TREAT)

    SciTech Connect

    Kontogeorgakos, Dimitrios C.; Connaway, Heather M.; Papadias, Dionissios D.; Wright, Arthur E.

    2015-01-01

    The Transient Reactor Test Facility (TREAT) is a graphite-reflected, graphitemoderated, and air-cooled reactor fueled with 93.1% enriched UO2 particles dispersed in graphite, with a carbon-to-235U ratio of ~10000:1. TREAT was used to simulate accident conditions by subjecting fuel test samples placed at the center of the core to high energy transient pulses. The transient pulse production is based on the core’s selflimiting nature due to the negative reactivity feedback provided by the fuel graphite as the core temperature rises. The analysis of the conversion of TREAT to low enriched uranium (LEU) is currently underway. This paper presents the analytical methods used to calculate the transient performance of TREAT in terms of power pulse production and resulting peak core temperatures. The validation of the HEU neutronics TREAT model, the calculation of the temperature distribution and the temperature reactivity feedback as well as the number of fissions generated inside fuel test samples are discussed.

  6. 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.

  7. 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.

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  12. Digital system upset. The effects of simulated lightning-induced transients on a general-purpose microprocessor

    NASA Technical Reports Server (NTRS)

    Belcastro, C. M.

    1983-01-01

    Flight critical computer based control systems designed for advanced aircraft must exhibit ultrareliable performance in lightning charged environments. Digital system upset can occur as a result of lightning induced electrical transients, and a methodology was developed to test specific digital systems for upset susceptibility. Initial upset data indicates that there are several distinct upset modes and that the occurrence of upset is related to the relative synchronization of the transient input with the processing sate of the digital system. A large upset test data base will aid in the formulation and verification of analytical upset reliability modeling techniques which are being developed.

  13. 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.

  14. Molecular dynamics simulations of stability of metal-organic frameworks against H2O using the ReaxFF reactive force field.

    PubMed

    Han, Sang Soo; Choi, Seung-Hoon; van Duin, Adri C T

    2010-08-21

    We introduce the reactive force field (ReaxFF) simulation to predict the hydrolysis reactions and water stability of metal-organic frameworks (MOFs) where the simulation showed that MOF-74 has superior water-resistance compared with isoreticular IRMOF-1 and IRMOF-10.

  15. LBM-LES Simulation of the Transient Asymmetric Flow and Free Surface Fluctuations under Steady Operating Conditions of Slab Continuous Casting Process

    NASA Astrophysics Data System (ADS)

    Zhao, Peng; Li, Qiang; Kuang, S. B.; Zou, Zongshu

    2017-02-01

    Transient flow structures in a continuous casting mold can strongly influence the slag entrainment in liquid steel and the bubbles capture in the initial solidified shell, both of which are associated with the quality of the final product. This paper presents a numerical study of the turbulent flow with a top free surface in the continuous casting mold at a meso-scale level by a three-dimensional combined approach of Free Surface Lattice Boltzmann Method and Large Eddy Simulation (FSLBM-LES). The validity of the model is verified by the good agreement between the calculated results and the measurements from various water experiments in terms of the flow velocity and free surface profile. The mathematical model is then used to reveal the transient and spatiotemporal asymmetric characteristics associated with the transient flow field and the free surface fluctuation, although the steady state operation is considered during the continuous casting process. The results show that the locations of the jets of liquid steel from the two out ports of the Submerged Entry Nozzle (SEN) always fluctuate alternatively within a certain range, and periodically deviate from the design angle of the SEN within the same time period. The oscillating behavior of the jets promotes the asymmetric flow patterns and multi-scale vortices at both sides of the SEN. By introducing the Q-criterion in the results analysis, the formation, development, and shedding of the coherent structure (CS) of the turbulent flow are quantitatively characterized. The interaction between the transient flow patterns and the fluctuations of the top free surface as well as the evolution of the transient profile and velocities of the free surface are also demonstrated. The results obtained from the current study suggest that the FSLBM-LES model offers a promising way to study the complex flows and related transfer phenomena in the continuous casting process.

  16. 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.

  17. Simulating the biogeochemical and biogeophysical impacts of transient land cover change and wood harvest in the Community Climate System Model (CCSM4) from 1850 to 2100

    SciTech Connect

    Lawrence, Peter J.; Feddema, Johannes J.; Bonan, Gordon B.; Meehl, Gerald A.; O'Neill, Brian C.; Levis, Sam; Lawrence, David M.; Oleson, Keith W.; Kluzek, Erik; Lindsay, Keith; Thornton, Peter E.

    2012-05-08

    To assess the climate impacts of historical and projected land cover change and land use in the Community Climate System Model (CCSM4) we have developed new time series of transient Community Land Model (CLM4) Plant Functional Type (PFT) parameters and wood harvest parameters. The new parameters capture the dynamics of the Coupled Model Inter-comparison Project phase 5 (CMIP5) land cover change and wood harvest trajectories for the historical period from 1850 to 2005, and for the four Representative Concentration Pathways (RCP) periods from 2006 to 2100. Analysis of the biogeochemical impacts of land cover change in CCSM4 with the parameters found the model produced an historical cumulative land use flux of 148.4 PgC from 1850 to 2005, which was in good agreement with other global estimates of around 156 PgC for the same period. The biogeophysical impacts of only applying the transient land cover change parameters in CCSM4 were cooling of the near surface atmospheric over land by -0.1OC, through increased surface albedo and reduced shortwave radiation absorption. When combined with other transient climate forcings, the higher albedo from land cover change was overwhelmed at global scales by decreases in snow albedo from black carbon deposition and from high latitude warming. At regional scales however the land cover change forcing persisted resulting in reduced warming, with the biggest impacts in eastern North America. The future CCSM4 RCP simulations showed that the CLM4 transient PFT and wood harvest parameters could be used to represent a wide range of human land cover change and land use scenarios. Furthermore, these simulations ranged from the RCP 4.5 reforestation scenario that was able to draw down 82.6 PgC from the atmosphere, to the RCP 8.5 wide scale deforestation scenario that released 171.6 PgC to the atmosphere.

  18. Transient Species in Plasmas Interacting with Liquids

    NASA Astrophysics Data System (ADS)

    Reuter, S.; Schmidt-Bleker, A.; van Helden, J. H.; Jablonowski, H.; Winter, J.; Santos Sousa, J.; Gianella, M.; Ritchie, G.; Weltmann, K.-D.

    2016-09-01

    Processes of non-equilibrium plasmas at gas-liquid interfaces are determined by transient species. Quantification of these species in the plasma, gas, or liquid is intricate and requires specific diagnostics. In order to study plasma-liquid interaction processes, novel diagnostic concepts need to be developed combined with simulations that allow an insight into the chemical reaction pathways. Significantly relevant transient species in plasmas operated in ambient air include HO2 and O2(a1 Δ) , which are diagnosed in this work. The aim is to link localized transient species with longer living stable species in the gas phase and in the liquid phase. Understanding reaction pathways makes it possible to control the reactive species composition generated by the cold plasmas, and further insight into plasma induced reactivity in condensed matter systems can be gained. The work shows a combination of absorption spectroscopic methods and other diagnostic techniques as well as simple kinetics modeling as a way to control the plasma chemical reactions.

  19. 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