Science.gov

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. 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

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. 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.

  1. Advanced simulation study on bunch gap transient effect

    NASA Astrophysics Data System (ADS)

    Kobayashi, Tetsuya; Akai, Kazunori

    2016-06-01

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

  2. 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.

  3. 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.

  4. 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

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. 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)

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  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. 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.

  2. 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.

  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. 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

  5. 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.

  6. 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.

  7. 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.

  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. 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.

  10. 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.

  11. 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.

  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.

  13. 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.

  14. 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.

  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. 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).

  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) 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.

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. 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

  4. 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.

  5. 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

  6. 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.

  7. 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)

  8. 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.

  9. 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.

  10. 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.

  11. 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

  12. 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.

  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. 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.

  15. 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

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  7. 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

  8. 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

  9. 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.

  10. 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.

  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. 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.

  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 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.

  16. 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.

  17. Transient difference solutions of the inhomogeneous wave equation: Simulation of the Green's function

    NASA Technical Reports Server (NTRS)

    Baumeiste, K. J.

    1983-01-01

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

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

    NASA Astrophysics Data System (ADS)

    Schäfer, Dirk; Schäfer, Wolfgang; Kinzelbach, Wolfgang

    1998-05-01

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

  20. 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.

  1. 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.

  2. 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.

  3. 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

  4. 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

  5. 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.

  6. 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.

  7. 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.

  8. 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

  9. 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.

  10. 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.

  11. 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.

  12. 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.

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

    SciTech Connect

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

    1980-01-01

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

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. 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

  19. 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.

  20. 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

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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

  6. 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.

  7. 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

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  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. 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.

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. 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.

  1. 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

  2. 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.

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  9. 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.

  10. 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

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. 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)

  19. 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.

  20. 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.

  1. Performance of transient limiters under laboratory, simulated, and rocket-triggered lightning conditions

    SciTech Connect

    Hasbrouck, R.T.; Johnson, J.P.; Breitmeier, J.

    1989-07-02

    We have designed and tested a prototype system that implements a lightning-protection method referred to as the ''fortress concept.'' The fortress, a structure similar to a Faraday cage, protects the critical system by surrounding it with a continuous metallic skin. Each electrical conductor that must enter the fortress is enclosed within a cable, which is, in turn, enclosed in a metallic shield that terminates at the entry point and is electrically bonded to the fortress' outer metallic surface. Within the fortress, each penetrating conductor is protected by a transient limiter. The system was tested by means of full-threat-level simulated lightning and actual lightening triggered by rockets. Several limited components were subsequently tested by using a laboratory-type surge generator to investigate certain anomalous responses. This paper reviews the fortress concept, discusses the operation of the limiters, and examines their performance. Explanations are offered for the anomalous responses, and several important design considerations and trade-offs are offered. 3 refs., 15 figs.

  2. 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.

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. 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

  9. 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.

  10. 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).

  11. 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.

  12. 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.

  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. 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.

  15. 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.

  16. 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

  17. 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

  18. 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.

  19. 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

  20. 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.

  1. 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.

  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. 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.

  4. 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.

  5. 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.

  6. 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.

  7. 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

  8. 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.

  9. 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.

  10. 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

  11. 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

  12. 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.

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. 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.}

  1. 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.

  2. 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

  3. 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.

  4. 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.

  5. 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.

  6. 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

  7. 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.

  8. 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.

  9. Transient focal cerebral ischemia significantly alters not only EAATs but also VGLUTs expression in rats: relevance of changes in reactive astroglia.

    PubMed

    Sánchez-Mendoza, Eduardo; Burguete, María C; Castelló-Ruiz, María; González, María Pilar; Roncero, Cesáreo; Salom, Juan B; Arce, Carmen; Cañadas, Sixta; Torregrosa, Germán; Alborch, Enrique; Oset-Gasque, María Jesús

    2010-06-01

    The involvement of plasma membrane glutamate transporters (EAATs - excitatory aminoacid transporters) in the pathophysiology of ischemia has been widely studied, but little is known about the role of vesicular glutamate transporters (VGLUTs) in the ischemic process. We analyzed the expression of VGLUT1-3 in the cortex and caudate-putamen of rats subjected to transient middle cerebral artery occlusion. Western blot and immunohistochemistry revealed an increase of VGLUT1 signal in cortex and caudate-putamen until 3 days of reperfusion followed by a reduction 7 days after the ischemic insult. By contrast, VGLUT2 and 3 were drastically reduced. Confocal microscopy revealed an increase in VGLUT2 and 3 immunolabelling in the reactive astrocytes of the ischemic corpus callosum and cortex. Changes in VGLUTs and EAATs expression were differently correlated to neurological deficits. Interestingly, changes in VGLUT1 and EAAT2 expression showed a significant positive correlation in caudate-putamen. Taken together, these results suggest a contribution of VGLUTs to glutamate release in these structures, which could promote neuroblast migration and neurogenesis during ischemic recovery, and a possible interplay with EAATs in the regulation of glutamate levels, at least in the first stages of ischemic recovery.

  10. 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

  11. 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

  12. 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.

  13. 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.

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

    NASA Astrophysics Data System (ADS)

    Tian, Ziqi; Wen, Jin; Ma, Jing

    2013-07-01

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

  15. 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

  16. 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.

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

    NASA Astrophysics Data System (ADS)

    Thompson, Aidan

    2013-06-01

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

  18. 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

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. 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

  4. 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.

  5. 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.

  6. 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.

  7. 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

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. 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

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

    USGS Publications Warehouse

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

    2013-01-01

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

  4. 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.

  5. 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.

  6. 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.

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

    SciTech Connect

    E. M. SYMBALISTY

    2001-07-01

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

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

    SciTech Connect

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

    1987-01-01

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

  9. 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.

  10. 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 %.

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

    NASA Astrophysics Data System (ADS)

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

    2011-10-01

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

  12. 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.

  13. 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.

  14. 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.

  15. 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

  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. 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.

  18. 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.

  19. 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.

  20. 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.

  1. 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

  2. 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.

  3. 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).

  4. 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.

  5. 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.

  6. 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

  7. 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.

  8. 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

  9. 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.

  10. 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

  11. 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.

  12. 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.

  13. 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

  14. Simulation of Structures Exhibiting Instability Under Thermal-Mechanical Transient Loading

    DTIC Science & Technology

    2015-08-25

    shallow arches when the value of Lr / is small. The analytical results are compared with the finite element analysis ( FEA ), which uses a physical rise...obtained from the FEA . All finite element simulations are performed with the large-deformation Euler-Bernoulli beam element in the Finite Element...Analysis Program (FEAP) [7]. The numerical procedure introduced in [8] is adopted to obtain the bifurcated equilibrium states in FEA . Figure 3a shows that

  15. 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.

  16. 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

  17. 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

  18. 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

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  9. 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.

  10. 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.

  11. 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

  12. 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)

  13. 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

  14. 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

  15. 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

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. 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

  9. 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.

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. 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.

  16. 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

  17. 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.

  18. 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.

  19. 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

  20. 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.

  1. 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)

  2. 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.

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. 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

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. A Review of Modern Developments in Large Eddy Simulation of Turbulent Reactive Flows

    DTIC Science & Technology

    2001-08-01

    Simulating fire whirls. Combustion , Theory, and Modelling 4, 123-138. Bilger, R. W. (2000). Future progress in turbulent combustion research. Prog...421. Kim, W.-W., Menon, S., and Mongia , H. C. (1999). Large-eddy simulation of a gas turbine combustor flow. Combust . Sci. and Tech. 143, 25-62...state of progress on LES of turbu- 82 PEYMAN GIVI lent combustion at that time. But with all of the enthusiasm for DNS in the combustion community, the

  1. In inflammatory reactive astrocytes co-cultured with brain endothelial cells nicotine-evoked Ca(2+) transients are attenuated due to interleukin-1beta release and rearrangement of actin filaments.

    PubMed

    Delbro, D; Westerlund, A; Björklund, U; Hansson, E

    2009-03-17

    The aim of this study was to investigate whether nicotine acetylcholine receptors (nAChRs) are expressed in a more pronounced way in astrocytes co-cultured with microvascular endothelial cells from adult rat brain, compared with monocultured astrocytes, as a sign of a more developed signal transduction system. Also investigated was whether nicotine plays a role in the control of neuroinflammatory reactivity in astrocytes. Ca(2+) imaging experiments were performed using cells loaded with the Ca(2+) indicator Fura-2/AM. Co-cultured astrocytes responded to lower concentrations of nicotine than did monocultured astrocytes, indicating that they are more sensitive to nicotine. Co-cultured astrocytes also expressed a higher selectivity for alpha7nAChR and alpha4/beta2 subunits and evoked higher Ca(2+) transients compared with monocultured astrocytes. The Ca(2+) transients referred to are activators of Ca(2+)-induced Ca(2+) release from intracellular stores, both IP(3) and ryanodine, triggered by influx through receptor channels. The nicotine-induced Ca(2+) transients were attenuated after incubation with the inflammatory mediator lipopolysaccharide (LPS), but were not attenuated after incubation with the pain-transmitting peptides substance P and calcitonin-gene-related peptide, nor with the infection and inflammation stress mediator, leptin. Furthermore, LPS-induced release of interleukin-1beta (IL-1beta) measured by enzyme-linked immunosorbent assay (ELISA) was more pronounced in co-cultured versus monocultured astrocytes. Incubation with both LPS and IL-1beta further attenuated nicotine-induced Ca(2+) response. We also found that LPS and IL-1beta induced rearrangement of the F-actin filaments, as measured with an Alexa488-conjugated phalloidin probe. The rearrangements consisted of increases in ring formations and a more dispersed appearance of the filaments. These results indicate that there is a connection between a dysfunction of nicotine Ca(2+) signaling in

  2. 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.

  3. Reactive-transport simulation of phosphorus in the sewage plume at the Massachusetts Military Reservation, Cape Cod, Massachusetts

    USGS Publications Warehouse

    Parkhurst, David L.; Stollenwerk, Kenneth G.; Colman, John A.

    2003-01-01

    The subsurface transport of phosphorus introduced by the disposal of treated sewage effluent to ground-infiltration disposal beds at the Massachusetts Military Reservation on western Cape Cod was simulated with a three-dimensional reactive-transport model. The simulations were used to estimate the load of phosphorus transported to Ashumet Pond during operation of the sewage-treatment plant?from 1936 to 1995?and for 60 years following cessation of sewage disposal. The model accounted for spatial and temporal changes in water discharge from the sewage-treatment plant, ground-water flow, transport of associated chemical constituents, and a set of chemical reactions, including phosphorus sorption on aquifer materials, dissolution and precipitation of iron- and manganese-oxyhydroxide and iron phosphate minerals, organic carbon sorption and decomposition, cation sorption, and irreversible denitrification. The flow and transport in the aquifer were simulated by using parameters consistent with those used in previous flow models of this area of Cape Cod, except that numerical dispersion was much larger than the physical dispersion estimated in previous studies. Sorption parameters were fit to data derived from phosphorus sorption and desorption laboratory column experiments. Rates of organic carbon decomposition were adjusted to match the location of iron concentrations in an anoxic iron zone within the sewage plume. The sensitivity of the simulated load of phosphorus transported to Ashumet Pond was calculated for a variety of processes and input parameters. Model limitations included large uncertainties associated with the loading of the sewage beds, the flow system, and the chemistry and sorption characteristics in the aquifer. The results of current model simulations indicate a small load of phosphorus transported to Ashumet Pond during 1965?85, but this small load was particularly sensitive to model parameters that specify flow conditions and the chemical process by

  4. Tropospheric impacts of volcanic halogen emissions: first simulations of reactive halogen chemistry in the Eyjafjallajökull eruption plume

    NASA Astrophysics Data System (ADS)

    Roberts, Tjarda

    2013-04-01

    Volcanic plumes are regions of high chemical reactivity. Instrumented research aircraft that probed the 2010 Icelandic Eyjafjallajökull eruption plume identified in-plume ozone depletion and reactive halogens (Cl, BrO), the latter also detected by satellite. These measurements add to growing evidence that volcanic plumes support rapid reactive halogen chemistry, with predicted impacts including depletion of atmospheric oxidants and mercury deposition. However, attempts to simulate volcanic plume halogen chemistry and predict impacts are subject to considerable uncertainties. e.g. in rate constants for HOBr reactive uptake (see this session: EGU2013-6076), or in the high-temperature initialisation. Model studies attempting to replicate volcanic plume halogen chemistry are restricted by a paucity of field data that is required both for model tuning and verification, hence reported model 'solutions' are not necessarily unique. To this end, the aircraft, ground-based and satellite studies of the Eyjafjallajökull eruption provide a valuable combination of datasets for improving our understanding of plume chemistry and impacts. Here, PlumeChem simulations of Eyjafjallajökull plume reactive halogen chemistry and impacts are presented and verified by observations for the first time. Observed ozone loss, a function of plume strength and age, is quantitatively reproduced by the model. Magnitudinal agreement to reported downwind BrO and Cl is also shown. The model predicts multi-day impacts, with reactive bromine mainly as BrO, HOBr and BrONO2 during daytime, and Br2 and BrCl at night. BrO/SO2 is reduced in more dispersed plumes due to enhanced partitioning to HOBr, of potential interest to satellite studies of BrO downwind of volcanoes. Additional predicted impacts of Eyjafjallajökull volcanic plume halogen chemistry include BrO-mediated depletion of HOx that reduces the rate of SO2 oxidation to H2SO4, hence the formation of sulphate aerosol. The model predicts NOx is

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

    NASA Astrophysics Data System (ADS)

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

    2014-12-01

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

  6. Caffeine Ingestion Increases Estimated Glycolytic Metabolism during Taekwondo Combat Simulation but Does Not Improve Performance or Parasympathetic Reactivation

    PubMed Central

    2015-01-01

    Objectives The aim of this study was to evaluate the effect of caffeine ingestion on performance and estimated energy system contribution during simulated taekwondo combat and on post-exercise parasympathetic reactivation. Methods Ten taekwondo athletes completed two experimental sessions separated by at least 48 hours. Athletes consumed a capsule containing either caffeine (5 mg∙kg-1) or placebo (cellulose) one hour before the combat simulation (3 rounds of 2 min separated by 1 min passive recovery), in a double-blind, randomized, repeated-measures crossover design. All simulated combat was filmed to quantify the time spent fighting in each round. Lactate concentration and rating of perceived exertion were measured before and after each round, while heart rate (HR) and the estimated contribution of the oxidative (WAER), ATP-PCr (WPCR), and glycolytic (W[La-]) systems were calculated during the combat simulation. Furthermore, parasympathetic reactivation after the combat simulation was evaluated through 1) taking absolute difference between the final HR observed at the end of third round and the HR recorded 60-s after (HRR60s), 2) taking the time constant of HR decay obtained by fitting the 6-min post-exercise HRR into a first-order exponential decay curve (HRRτ), or by 3) analyzing the first 30-s via logarithmic regression analysis (T30). Results Caffeine ingestion increased estimated glycolytic energy contribution in relation to placebo (12.5 ± 1.7 kJ and 8.9 ± 1.2 kJ, P = 0.04). However, caffeine did not improve performance as measured by attack number (CAF: 26. 7 ± 1.9; PLA: 27.3 ± 2.1, P = 0.48) or attack time (CAF: 33.8 ± 1.9 s; PLA: 36.6 ± 4.5 s, P = 0.58). Similarly, RPE (CAF: 11.7 ± 0.4 a.u.; PLA: 11.5 ± 0.3 a.u., P = 0.62), HR (CAF: 170 ± 3.5 bpm; PLA: 174.2 bpm, P = 0.12), oxidative (CAF: 109.3 ± 4.5 kJ; PLA: 107.9 kJ, P = 0.61) and ATP-PCr energy contributions (CAF: 45.3 ± 3.4 kJ; PLA: 46.8 ± 3.6 kJ, P = 0.72) during the combat simulation

  7. Preliminary reactive geochemical transport simulation study on CO2 geological sequestration at the Changhua Coastal Industrial Park Site, Taiwan

    NASA Astrophysics Data System (ADS)

    Sung, R.; Li, M.

    2013-12-01

    assumed throughout the simulation domain. Comparisons among simulated results with different mesh systems of nested meshes and non-nested meshes and considerations of multiphase reactive transport and physical transport were demonstrated in this study. Preliminary results of injection CO2 for 50 years are: (1) about 7 wt.% of injected CO2 was trapped as carbonate minerals mainly as ankerite; (2) porosities were decreased by 0.014 % and increased by 0.102 % at the injection point and beneath the cap rock, respectively, and were subsequently decreased with time due to minerals precipitation mostly as illite and ankerite; (3) differences of simulated aquifer responses between reactive transport and physical transport were insignificant; and (4) projected CO2 plumes with the nested meshes was smaller than those by the non-nested meshes after cease of CO2 injection. Keywords: CO2-Saline-Mineral Interaction, Reactive Geochemical Transport, TOUGHREACT, Mineral Trapping Assessment, Changhua Costal Industrial Park Site, Taiwan Reference: Marini, L., 2006, Geological Sequestration of Carbon Dioxide, Volume 11: Thermodynamics, Kinetics, and Reaction Path Modeling, Elsevier Science, pp.470. Xu, T., J. A. Apps and K. Pruess, 2004, Numerical simulation of CO2 disposal by mineral trapping in deep aquifers, Applied Geochemistry, Vol. 19:917-936.

  8. Simulating reactive nitrogen, carbon monoxide, and ozone in California during ARCTAS-CARB 2008 with high wildfire activity

    NASA Astrophysics Data System (ADS)

    Cai, Chenxia; Kulkarni, Sarika; Zhao, Zhan; Kaduwela, Ajith P.; Avise, Jeremy C.; DaMassa, John A.; Singh, Hanwant B.; Weinheimer, Andrew J.; Cohen, Ronald C.; Diskin, Glenn S.; Wennberg, Paul; Dibb, Jack E.; Huey, Greg; Wisthaler, Armin; Jimenez, Jose L.; Cubison, Michael J.

    2016-03-01

    Predictions of O3, CO, total NOy and individual NOy species (NO, NO2, HNO3, PAN, alkyl nitrates and aerosol nitrate) from a fine resolution regional air quality modeling system for the South Coast Air Basin (SoCAB) and San Joaquin Valley Air Basin (SJVAB) of California are presented and evaluated for the 2008 ARCTAS-CARB campaign. The measurements of the chemical compounds from the fire plumes during the field campaign allow for the evaluation of the model's ability to simulate fire-influenced air masses as well. In general, the model successfully simulated the broad spatial distribution of chemical compounds in both air basins as well as the variation within the basins. Using inventories that reflect 2008 emissions levels, the model performed well in simulating NOx (NO + NO2) in SoCAB. Therefore, the under prediction of O3 over these areas is more likely caused by uncertainties with the VOC emissions, chemistry, or discrepancies in the meteorology. The model did not capture the relatively high levels of O3, and some reactive nitrogen species that were measured off shore of the SoCAB, indicating potential missing sources or the transport from on shore to off shore was not successfully captured. In SJVAB, the model had good performance in simulating different chemical compounds in the Fresno and Arvin areas. However, enhanced concentrations of O3, NOx, HNO3 and PAN near dairy farms were significantly underestimated in the model. Negative biases also exist for O3 and HNO3 near oil fields, suggesting larger uncertainties associated with these emission sources. While the model simulated the total NOy mixing ratios reasonably well, the prediction for partitioning between individual compounds showed larger uncertainties in the model simulation. Although the fire emissions inventory was updated to include the latest emissions estimates and speciation profiles, our model shows limited improvement in simulating the enhancement of O3, CO, and PAN under fire impact as

  9. Structure of HI-6*sarin-acetylcholinesterase determined by X-ray crystallography and molecular dynamics simulation: reactivator mechanism and design.

    PubMed

    Ekström, Fredrik; Hörnberg, Andreas; Artursson, Elisabet; Hammarström, Lars-Gunnar; Schneider, Gunter; Pang, Yuan-Ping

    2009-06-18

    Organophosphonates such as isopropyl metylphosphonofluoridate (sarin) are extremely toxic as they phosphonylate the catalytic serine residue of acetylcholinesterase (AChE), an enzyme essential to humans and other species. Design of effective AChE reactivators as antidotes to various organophosphonates requires information on how the reactivators interact with the phosphonylated AChEs. However, such information has not been available hitherto because of three main challenges. First, reactivators are generally flexible in order to change from the ground state to the transition state for reactivation; this flexibility discourages determination of crystal structures of AChE in complex with effective reactivators that are intrinsically disordered. Second, reactivation occurs upon binding of a reactivator to the phosphonylated AChE. Third, the phosphorous conjugate can develop resistance to reactivation. We have identified crystallographic conditions that led to the determination of a crystal structure of the sarin(nonaged)-conjugated mouse AChE in complex with [(E)-[1-[(4-carbamoylpyridin-1-ium-1-yl)methoxymethyl]pyridin-2-ylidene]methyl]-oxoazanium dichloride (HI-6) at a resolution of 2.2 A. In this structure, the carboxyamino-pyridinium ring of HI-6 is sandwiched by Tyr124 and Trp286, however, the oxime-pyridinium ring is disordered. By combining crystallography with microsecond molecular dynamics simulation, we determined the oxime-pyridinium ring structure, which shows that the oxime group of HI-6 can form a hydrogen-bond network to the sarin isopropyl ether oxygen, and a water molecule is able to form a hydrogen bond to the catalytic histidine residue and subsequently deprotonates the oxime for reactivation. These results offer insights into the reactivation mechanism of HI-6 and design of better reactivators.

  10. Reactive force field simulation of proton diffusion in BaZrO3 using an empirical valence bond approach.

    PubMed

    Raiteri, Paolo; Gale, Julian D; Bussi, Giovanni

    2011-08-24

    A new reactive force field to describe proton diffusion within the solid oxide fuel cell material BaZrO(3) has been derived. Using a quantum mechanical potential energy surface, the parameters of an interatomic potential model to describe hydroxyl groups within both pure and yttrium-doped BaZrO(3) have been determined. Reactivity is then incorporated through the use of the empirical valence bond model. Molecular dynamics simulations (EVB-MD) have been performed to explore the diffusion of hydrogen using a stochastic thermostat and barostat whose equations are extended to the isostress-isothermal ensemble. In the low concentration limit, the presence of yttrium is found not to significantly influence the diffusivity of hydrogen, despite the proton having a longer residence time at oxygen adjacent to the dopant. This lack of influence is due to the fact that trapping occurs infrequently, even when the proton diffuses through octahedra adjacent to the dopant. The activation energy for diffusion is found to be 0.42 eV, in good agreement with experimental values, though the prefactor is slightly underestimated.

  11. Slip reactivation during the 2011 Tohoku earthquake: Dynamic rupture and ground motion simulations

    NASA Astrophysics Data System (ADS)

    Galvez, P.; Dalguer, L. A.

    2013-12-01

    The 2011 Mw9 Tohoku earthquake generated such as vast geophysical data that allows studying with an unprecedented resolution the spatial-temporal evolution of the rupture process of a mega thrust event. Joint source inversion of teleseismic, near-source strong motion and coseismic geodetic data , e.g [Lee et. al, 2011], reveal an evidence of slip reactivation process at areas of very large slip. The slip of snapshots of this source model shows that after about 40 seconds the big patch above to the hypocenter experienced an additional push of the slip (reactivation) towards the trench. These two possible repeating slip exhibited by source inversions can create two waveform envelops well distinguished in the ground motion pattern. In fact seismograms of the KiK-Net Japanese network contained this pattern. For instance a seismic station around Miyagi (MYGH10) has two main wavefronts separated between them by 40 seconds. A possible physical mechanism to explain the slip reactivation could be a thermal pressurization process occurring in the fault zone. In fact, Kanamori & Heaton, (2000) proposed that for large earthquakes frictional melting and fluid pressurization can play a key role of the rupture dynamics of giant earthquakes. If fluid exists in a fault zone, an increase of temperature can rise up the pore pressure enough to significantly reduce the frictional strength. Therefore, during a large earthquake the areas of big slip persuading strong thermal pressurization may result in a second drop of the frictional strength after reaching a certain value of slip. Following this principle, we adopt for slip weakening friction law and prescribe a certain maximum slip after which the friction coefficient linearly drops down again. The implementation of this friction law has been done in the latest unstructured spectral element code SPECFEM3D, Peter et. al. (2012). The non-planar subduction interface has been taken into account and place on it a big asperity patch inside

  12. Numerical methods for improving sensitivity analysis and parameter estimation of virus transport simulated using sorptive-reactive processes

    USGS Publications Warehouse

    Barth, G.; Hill, M.C.

    2005-01-01

    Using one- and two-dimensional homogeneous simulations, this paper addresses challenges associated with sensitivity analysis and parameter estimation for virus transport simulated using sorptive-reactive processes. Head, flow, and conservative- and virus-transport observations are considered. The paper examines the use of (1) observed-value weighting, (2) breakthrough-curve temporal moment observations, and (3) the significance of changes in the transport time-step size. The results suggest that (1) sensitivities using observed-value weighting are more susceptible to numerical solution variability, (2) temporal moments of the breakthrough curve are a more robust measure of sensitivity than individual conservative-transport observations, and (3) the transport-simulation time step size is more important than the inactivation rate in solution and about as important as at least two other parameters, reflecting the ease with which results can be influenced by numerical issues. The approach presented allows more accurate evaluation of the information provided by observations for estimation of parameters and generally improves the potential for reasonable parameter-estimation results. ?? 2004 Elsevier B.V. All rights reserved.

  13. Suppression of Epstein-Barr virus reactivation in lymphoblastoid cells cultured in simulated microgravity.

    PubMed

    Long, J P; Pierson, S; Hughes, J H

    1999-01-01

    Rotating-wall vessels allow for the growth of cells in simulated microgravity. Lymphoblastoid cells cultured in rotating-wall vessels exhibited significant differences in the expression of both early and late Epstein-Barr Virus (EBV) antigens. Viral protein expression (as measured by indirect immunofluorescence) was significantly suppressed in cells cultured in simulated microgravity. A significantly greater percentage of P3HR-1 cells and Daudi cells were positive for the expression of BamH1-Z-DNA fragment of Epstein-Barr replication activator (ZEBRA), early antigen restricted (EA-R), and viral capsid antigen (VCA) in cells cultured in static tissue culture flasks as compared to cells cultured in rotating-wall vessels. We observed a 7, 11, and 25-fold reduction, respectively, for EA-R, VCA, and ZEBRA protein in P3HR-1 cells cultured in simulated microgravity. Additionally, suspension cultures of P3HR-1 cells exhibited significantly greater ZEBRA antigen expression than cells cultured in rotating-wall vessels. As an independent confirmation of the reduction in ZEBRA-protein production in simulated microgravity in P3HR-1 cells, ZEBRA-mRNA was quantitated by reverse transcription polymerase chain reaction. We observed between a 4 to 10-fold reduction in ZEBRA-mRNA in cells cultured in simulated microgravity as compared to cells cultured at 1 x g in tissue culture flasks. Rotating-wall vessels, by virtue of providing a simple culture environment triggering marked differences in viral activation, provide a model whereby both host and viral factors involved in regulating the maintenance of EBV latency can be examined.

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

    PubMed

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

    2015-05-01

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

  15. Investigating short-pulse shock initiation in HMX-based explosives with reactive meso-scale simulations

    NASA Astrophysics Data System (ADS)

    Springer, H. K.; Tarver, C. M.; Reaugh, J. E.; May, C. M.

    2014-05-01

    We performed reactive meso-scale simulations of short-pulse experiments to study the influence of flyer velocity and pore structure on shock initiation of LX-10 (95wt% HMX, 5wt% Viton A). Our calculations show that the reaction evolution fit a power law relationship in time and increases with increasing porosity, decreasing pore size, and increasing flyer velocity. While heterogeneous shock initiation modes, dependent on hot spot mechanisms, are predicted at lower flyer velocities, mixed heterogeneous-homogeneous shock initiation modes, less dependent on hot spots, are predicted at higher velocities. These studies are important because they enable the development of predictive shock initiation models that incorporate complex microstructure and can be used to optimize performance-safety characteristics of explosives.

  16. Optimal numerical solvers for transient simulations of ice flow using the Ice Sheet System Model (ISSM versions 4.2.5 and 4.11)

    NASA Astrophysics Data System (ADS)

    Habbal, Feras; Larour, Eric; Morlighem, Mathieu; Seroussi, Helene; Borstad, Christopher P.; Rignot, Eric

    2017-01-01

    Identifying fast and robust numerical solvers is a critical issue that needs to be addressed in order to improve projections of polar ice sheets evolving in a changing climate. This work evaluates the impact of using advanced numerical solvers for transient ice-flow simulations conducted with the JPL-UCI Ice Sheet System Model (ISSM). We identify optimal numerical solvers by testing a broad suite of readily available solvers, ranging from direct sparse solvers to preconditioned iterative methods, on the commonly used Ice Sheet Model Intercomparison Project for Higher-Order ice sheet Models benchmark tests. Three types of analyses are considered: mass transport, horizontal stress balance, and incompressibility. The results of the fastest solvers for each analysis type are ranked based on their scalability across mesh size and basal boundary conditions. We find that the fastest iterative solvers are ˜ 1.5-100 times faster than the default direct solver used in ISSM, with speed-ups improving rapidly with increased mesh resolution. We provide a set of recommendations for users in search of efficient solvers to use for transient ice-flow simulations, enabling higher-resolution meshes and faster turnaround time. The end result will be improved transient simulations for short-term, highly resolved forward projections (10-100 year time scale) and also improved long-term paleo-reconstructions using higher-order representations of stresses in the ice. This analysis will also enable a new generation of comprehensive uncertainty quantification assessments of forward sea-level rise projections, which rely heavily on ensemble or sampling approaches that are inherently expensive.

  17. Transient induction of photolyase activity in arrested frog cells in response to a short-wave ultraviolet segment of simulated ''sunlight''

    SciTech Connect

    Chao, C.C.; Lin-Chao, S.

    1987-05-29

    Induction of photolyase activity was studied in cultured frog cells using clonogenic assays. Exposure of arrested cells to a pre-irradiation (90% survival) of 254 nm ultraviolet light resulted in a transient enhancement of photolyase activity. Cells expressed a decreased level of photolyase activity in response to an equitoxic fluence of simulated sunlight wavelengths 280-310 nm. However, no significant increase of enzyme activity was detected in cells following treatment with sunlight wavelengths 310-330 nm. In addition, this process depends on newly biosynthesized protein(s).

  18. 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

    Advanced composite aircraft designs include fault-tolerant computer-based digital control systems with thigh reliability requirements for adverse as well as optimum operating environments. Since aircraft penetrate intense electromagnetic fields during thunderstorms, onboard computer systems maya be subjected to field-induced transient voltages and currents resulting in functional error modes which are collectively referred to as digital system upset. A methodology was developed for assessing the upset susceptibility of a computer system onboard an aircraft flying through a lightning environment. Upset error modes in a general-purpose microprocessor were studied via tests which 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 were recorded. The application of Markov modeling to upset susceptibility estimation is discussed and a stochastic model development.

  19. CCC7-119 Reactive Molecular Dynamics Simulations of Hot Spot Growth in Shocked Energetic Materials

    SciTech Connect

    Thompson, Aidan P.

    2015-03-01

    The purpose of this work is to understand how defects control initiation in energetic materials used in stockpile components; Sequoia gives us the core-count to run very large-scale simulations of up to 10 million atoms and; Using an OpenMP threaded implementation of the ReaxFF package in LAMMPS, we have been able to get good parallel efficiency running on 16k nodes of Sequoia, with 1 hardware thread per core.

  20. A Many-Task Parallel Approach for Multiscale Simulations of Subsurface Flow and Reactive Transport

    SciTech Connect

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

    2014-12-16

    Continuum-scale models have long been used to study subsurface flow, transport, and reactions but lack the ability to resolve processes that are governed by pore-scale mixing. Recently, pore-scale models, which explicitly resolve individual pores and soil grains, have been developed to more accurately model pore-scale phenomena, particularly reaction processes that are controlled by local mixing. However, pore-scale models are prohibitively expensive for modeling application-scale domains. This motivates the use of a hybrid multiscale approach in which continuum- and pore-scale codes are coupled either hierarchically or concurrently within an overall simulation domain (time and space). This approach is naturally suited to an adaptive, loosely-coupled many-task methodology with three potential levels of concurrency. Each individual code (pore- and continuum-scale) can be implemented in parallel; multiple semi-independent instances of the pore-scale code are required at each time step providing a second level of concurrency; and Monte Carlo simulations of the overall system to represent uncertainty in material property distributions provide a third level of concurrency. We have developed a hybrid multiscale model of a mixing-controlled reaction in a porous medium wherein the reaction occurs only over a limited portion of the domain. Loose, minimally-invasive coupling of pre-existing parallel continuum- and pore-scale codes has been accomplished by an adaptive script-based workflow implemented in the Swift workflow system. We describe here the methods used to create the model system, adaptively control multiple coupled instances of pore- and continuum-scale simulations, and maximize the scalability of the overall system. We present results of numerical experiments conducted on NERSC supercomputing systems; our results demonstrate that loose many-task coupling provides a scalable solution for multiscale subsurface simulations with minimal overhead.

  1. Thermal reactivity of mixtures of VDDT lubricant and simulated Hanford Tank 241-SY-101 waste

    SciTech Connect

    Scheele, R.D.; Panisko, F.E.; Sell, R.L.

    1996-09-01

    To predict whether the Polywater G lubricant residue remaining in the velocity, density, and temperature tree (VDTT) and the waste in Tank 241-SY-101 (101SY) will be chemically compatible with wastes in 101SY when two VDTTs are removed from 101SY, the Pacific Northwest National Laboratory measured the thermal reaction sensitivity of the lubricant residue. This residue is a simulated 101SY waste containing the organic surrogate trisodium hydroxyethyl-ethylenediaminetriacetate (Na{sub 3}HEDTA) and two simulated potential waste and lubricant residue mixtures containing 10 and 90 percent lubricant residue. These studies using accelerating rate calorimetry found that the residue did not react at a rate exceeding 0.1 J/min/g mixture up to 190 degrees C with simulated 101SY waste containing Na{sub 3}HEDTA as the organic surrogate. Also, the dried lubricant residue did not decompose exothermically at a rate exceeding 0.1 J/min/g. Using guidelines used by the chemical industry, these results indicate that the lubricant residue should not react as a significant rate with the waste in 101SY when added to the waste at 60 degrees C or when the mixture cools to the waste`s temperature of 48 degrees C.

  2. Application of nonequilibrium fracture matrix model in simulating reactive contaminant transport through fractured porous media

    NASA Astrophysics Data System (ADS)

    Joshi, Nitin; Ojha, C. S. P.; Sharma, P. K.; Madramootoo, Chandra A.

    2015-01-01

    Nonequilibrium and nonlinear sorption of the contaminants in the fractured porous media could significantly influence the shape of the breakthrough curve (BTC). For the fracture-matrix system, there are very few studies which consider these processes. In this study, the nonequilibrium fracture-matrix model with two different nonlinear sorption isotherms, namely nonlinear Freundlich and Langmuir sorption isotherms were developed. The effect of sorption nonlinearity and nonequilibrium conditions on the shape of the BTC was studied using the temporal moments. The developed models along with the linear equilibrium, linear nonequilibrium fracture matrix models, and the multirate mass transfer model were used to simulate the BTC, which were compared with the experimental data available in the literature. Both sorption nonequilibrium and nonlinearity were found to significantly influence the shape of the BTC. Presence of sorption nonlinearity reduces the solute spreading, whereas presence of nonequilibrium conditions increases the solute spreading. Considering the sorption nonequilibrium along with the sorption nonlinearity leads to an improved simulation of the BTC. The nonequilibrium nonlinear sorption models could simulate the extended BTC tailing resulting from sorption nonlinearity and rate-limited interaction in the fracture-matrix system.

  3. Simulation analysis of Maanshan steam generator level high-high transient due to reactor coolant pump trip and restart

    SciTech Connect

    Lee, Shawcuang; Wang, Jyhgang; Lee, Heikuang; King, Chuanheng

    1990-06-01

    On March 21, 1989, the reactor coolant pump (RCP) of Maanshan nuclear power plant unit 1 was tripped so that the power output of loop 1 decreased to almost zero. After this short transient, the unit 1 reactor remained in steady-state operation and maintained 19% of rated power with only two loops (two RCPs). The problem of RCP-A was then resolved, and it was restarted at {approximately} 30 min after the prior trip. After 11 s, a water-level transient occurred in steam generator (SG)-A, and shortly thereafter the turbine and generator were automatically tripped because of the SG-A high-high level setpoint. At that point, because of another electrical system failure, the electrical bus could not automatically switch over the RCP power supply to off-site power so that all three RCPs were tripped because of a low-voltage signal. The resulted in a reactor trip. In this study, the Institute of Nuclear Energy Research was requested to analyze the scenario of the Maanshan nuclear power plant unit 1 SG-A high-high level transient event, which was induced by RCP-A restart after an accidental trip.

  4. Simulating Titan's upper atmosphere reactivity with a N2-CH4 plasma discharge

    NASA Astrophysics Data System (ADS)

    Carrasco, N.; Gautier, T.; Mahjoub, A.; Pernot, P.; Cernogora, G.

    2012-12-01

    Titan is the largest satellite of Saturn. It has a dense atmosphere of 1.5 bar at the surface mainly composed of nitrogen and methane. One of the most important results delivered by the ongoing Cassini space mission was to affirm that Titan's aerosols synthesis begins in the upper atmosphere. However, the Cassini mission has also highlighted the incompleteness of our knowledge on Titan's ionopheric chemistry, showing numerous unexplained species and a fortiori unknown processes coupling nitrogen and hydrocarbon chemistry, and involving neutrals, and positive and negative ions. The complex mechanisms leading to the production of the organic aerosols surrounding Titan remain thus mostly unknown. One way to study this reactivity is to reproduce in the laboratory the whole chain of reactions occurring in Titan's atmosphere. Several experimental setups have been developed in order to reproduce Titan's atmospheric chemistry in the laboratory. Among them the RF-CCP device PAMPRE provided significant clues on the understanding of the polymeric chemical structure of tholins, analogs of the atmospheric aerosols. The influence of the methane initial concentration on the aerosol production efficiency was studied, highlighting a surprising decrease of the aerosol production yield with the methane concentration. In order to find some clues on the volatile products controlling the aerosol production, we performed an extensive study on the gas phase composition correlated with the aerosol production. Moreover, in Titan's atmosphere, the CH4 concentration may have varied through time during the evolution of this atmosphere. So we studied the sensitivity of the optical constants of tholins towards different CH4 concentration.

  5. Transient climate simulations of the deglaciation 21-9 thousand years before present; PMIP4 Core experiment design and boundary conditions

    NASA Astrophysics Data System (ADS)

    Ivanovic, Ruza; Gregoire, Lauren; Kageyama, Masa; Roche, Didier; Valdes, Paul; Burke, Andrea; Drummond, Rosemarie; Peltier, W. Richard; Tarasov, Lev

    2016-04-01

    The last deglaciation, which marked the transition between the last glacial and present interglacial periods, was punctuated by a series of rapid (centennial and decadal) climate changes. Numerical climate models are useful for investigating mechanisms that underpin the events, especially now that some of the complex models can be run for multiple millennia. We have set up a Paleoclimate Modelling Intercomparison Project (PMIP) working group to coordinate efforts to run transient simulations of the last deglaciation, and to facilitate the dissemination of expertise between modellers and those engaged with reconstructing the climate of the last 21 thousand years. Here, we present the design of a coordinated Core simulation over the period 21-9 thousand years before present (ka) with time varying orbital forcing, greenhouse gases, ice sheets, and other geographical changes. A choice of two ice sheet reconstructions is given. Additional focussed simulations will also be coordinated on an ad-hoc basis by the working group, for example to investigate the effect of ice sheet and iceberg meltwater, and the uncertainty in other forcings. Some of these focussed simulations will concentrate on shorter durations around specific events to allow the more computationally expensive models to take part. Ivanovic, R. F., Gregoire, L. J., Kageyama, M., Roche, D. M., Valdes, P. J., Burke, A., Drummond, R., Peltier, W. R., and Tarasov, L.: Transient climate simulations of the deglaciation 21-9 thousand years before present; PMIP4 Core experiment design and boundary conditions, Geosci. Model Dev. Discuss., 8, 9045-9102, doi:10.5194/gmdd-8-9045-2015, 2015.

  6. Modeling of Calcite Precipitation Driven by Bacteria-facilitated Urea Hydrolysis in A Flow Column Using A Fully Coupled, Fully Implicit Parallel Reactive Transport Simulator

    NASA Astrophysics Data System (ADS)

    Guo, L.; Huang, H.; Gaston, D.; Redden, G. D.

    2009-12-01

    One approach for immobilizing subsurface metal contaminants involves stimulating the in situ production of mineral phases that sequester or isolate contaminants. One example is using calcium carbonate to immobilize strontium. The success of such approaches depends on understanding how various processes of flow, transport, reaction and resulting porosity-permeability change couple in subsurface systems. Reactive transport models are often used for such purpose. Current subsurface reactive transport simulators typically involve a de-coupled solution approach, such as operator-splitting, that solves the transport equations for components and batch chemistry sequentially, which has limited applicability for many biogeochemical processes with fast kinetics and strong medium property-reaction interactions. A massively parallel, fully coupled, fully implicit reactive transport simulator has been developed based on a parallel multi-physics object oriented software environment computing framework (MOOSE) developed at the Idaho National Laboratory. Within this simulator, the system of transport and reaction equations is solved simultaneously in a fully coupled manner using the Jacobian Free Newton-Krylov (JFNK) method with preconditioning. The simulator was applied to model reactive transport in a one-dimensional column where conditions that favor calcium carbonate precipitation are generated by urea hydrolysis that is catalyzed by urease enzyme. Simulation results are compared to both laboratory column experiments and those obtained using the reactive transport simulator STOMP in terms of: the spatial and temporal distributions of precipitates and reaction rates and other major species in the reaction system; the changes in porosity and permeability; and the computing efficiency based on wall clock simulation time.

  7. Effects of initial iron corrosion rate on long-term performance of iron permeable reactive barriers: column experiments and numerical simulation.

    PubMed

    suk O, Jin; Jeen, Sung-Wook; Gillham, Robert W; Gui, Lai

    2009-01-26

    Column experiments and numerical simulation were conducted to test the hypothesis that iron material having a high corrosion rate is not beneficial for the long-term performance of iron permeable reactive barriers (PRBs) because of faster passivation of iron and greater porosity loss close to the influent face of the PRBs. Four iron materials (Connelly, Gotthart-Maier, Peerless, and ISPAT) were used for the column experiments, and the changes in reactivity toward cis-dichloroethene (cis-DCE) degradation in the presence of dissolved CaCO3 were evaluated. The experimental results showed that the difference in distribution of the accumulated precipitates, resulting from differences in iron corrosion rate, caused a difference in the migration rate of the cis-DCE profiles and a significant difference in the pattern of passivation, indicating a faster passivation in the region close to the influent end for the material having a higher corrosion rate. For the numerical simulation, the accumulation of secondary minerals and reactivity loss of iron were coupled using an empirically-derived relationship that was incorporated into a multi-component reactive transport model. The simulation results provided a reasonable representation of the evolution of iron reactivity toward cis-DCE treatment and the changes in geochemical conditions for each material, consistent with the observed data. The simulations for long-term performance were also conducted to further test the hypothesis and predict the differences in performance over a period of 40 years under typical groundwater conditions. The predictions showed that the cases of higher iron corrosion rates had earlier cis-DCE breakthrough and more reduction in porosity starting from near the influent face, due to more accumulation of carbonate minerals in that region. Therefore, both the experimental and simulation results appear to support the hypothesis and suggest that reactivity changes of iron materials resulting from

  8. Reactive solute transport in acidic streams

    USGS Publications Warehouse

    Broshears, R.E.

    1996-01-01

    Spatial and temporal profiles of Ph and concentrations of toxic metals in streams affected by acid mine drainage are the result of the interplay of physical and biogeochemical processes. This paper describes a reactive solute transport model that provides a physically and thermodynamically quantitative interpretation of these profiles. The model combines a transport module that includes advection-dispersion and transient storage with a geochemical speciation module based on MINTEQA2. Input to the model includes stream hydrologic properties derived from tracer-dilution experiments, headwater and lateral inflow concentrations analyzed in field samples, and a thermodynamic database. Simulations reproduced the general features of steady-state patterns of observed pH and concentrations of aluminum and sulfate in St. Kevin Gulch, an acid mine drainage stream near Leadville, Colorado. These patterns were altered temporarily by injection of sodium carbonate into the stream. A transient simulation reproduced the observed effects of the base injection.

  9. Hypervelocity impact effect of molecules from Enceladus' plume and Titan's upper atmosphere on NASA's Cassini spectrometer from reactive dynamics simulation.

    PubMed

    Jaramillo-Botero, Andres; An, Qi; Cheng, Mu-Jeng; Goddard, William A; Beegle, Luther W; Hodyss, Robert

    2012-11-21

    The NASA/ESA Cassini probe of Saturn analyzed the molecular composition of plumes emanating from one of its moons, Enceladus, and the upper atmosphere of another, Titan. However, interpretation of this data is complicated by the hypervelocity (HV) flybys of up to ~18 km/sec that cause substantial molecular fragmentation. To interpret this data we use quantum mechanical based reactive force fields to simulate the HV impact of various molecular species and ice clathrates on oxidized titanium surfaces mimicking those in Cassini's neutral and ion mass spectrometer (INMS). The predicted velocity dependent fragmentation patterns and composition mixing ratios agree with INMS data providing the means for identifying the molecules in the plume. We used our simulations to predict the surface damage from the HV impacts on the INMS interior walls, which we suggest acts as a titanium sublimation pump that could alter the instrument's readings. These results show how the theory can identify chemical events from hypervelocity impacts in space plumes and atmospheres, providing in turn clues to the internal structure of the corresponding sources (e.g., Enceladus). This may be valuable in steering modifications in future missions.

  10. Estimating pathway-specific contributions to biodegradation in aquifers based on dual isotope analysis: theoretical analysis and reactive transport simulations.

    PubMed

    Centler, Florian; Heße, Falk; Thullner, Martin

    2013-09-01

    At field sites with varying redox conditions, different redox-specific microbial degradation pathways contribute to total contaminant degradation. The identification of pathway-specific contributions to total contaminant removal is of high practical relevance, yet difficult to achieve with current methods. Current stable-isotope-fractionation-based techniques focus on the identification of dominant biodegradation pathways under constant environmental conditions. We present an approach based on dual stable isotope data to estimate the individual contributions of two redox-specific pathways. We apply this approach to carbon and hydrogen isotope data obtained from reactive transport simulations of an organic contaminant plume in a two-dimensional aquifer cross section to test the applicability of the method. To take aspects typically encountered at field sites into account, additional simulations addressed the effects of transverse mixing, diffusion-induced stable-isotope fractionation, heterogeneities in the flow field, and mixing in sampling wells on isotope-based estimates for aerobic and anaerobic pathway contributions to total contaminant biodegradation. Results confirm the general applicability of the presented estimation method which is most accurate along the plume core and less accurate towards the fringe where flow paths receive contaminant mass and associated isotope signatures from the core by transverse dispersion. The presented method complements the stable-isotope-fractionation-based analysis toolbox. At field sites with varying redox conditions, it provides a means to identify the relative importance of individual, redox-specific degradation pathways.

  11. Sensitivity analysis of some critical factors affecting simulated intrusion volumes during a low pressure transient event in a full-scale water distribution system.

    PubMed

    Ebacher, G; Besner, M C; Clément, B; Prévost, M

    2012-09-01

    Intrusion events caused by transient low pressures may result in the contamination of a water distribution system (DS). This work aims at estimating the range of potential intrusion volumes that could result from a real downsurge event caused by a momentary pump shutdown. A model calibrated with transient low pressure recordings was used to simulate total intrusion volumes through leakage orifices and submerged air vacuum valves (AVVs). Four critical factors influencing intrusion volumes were varied: the external head of (untreated) water on leakage orifices, the external head of (untreated) water on submerged air vacuum valves, the leakage rate, and the diameter of AVVs' outlet orifice (represented by a multiplicative factor). Leakage orifices' head and AVVs' orifice head levels were assessed through fieldwork. Two sets of runs were generated as part of two statistically designed experiments. A first set of 81 runs was based on a complete factorial design in which each factor was varied over 3 levels. A second set of 40 runs was based on a latin hypercube design, better suited for experimental runs on a computer model. The simulations were conducted using commercially available transient analysis software. Responses, measured by total intrusion volumes, ranged from 10 to 366 L. A second degree polynomial was used to analyze the total intrusion volumes. Sensitivity analyses of both designs revealed that the relationship between the total intrusion volume and the four contributing factors is not monotonic, with the AVVs' orifice head being the most influential factor. When intrusion through both pathways occurs concurrently, interactions between the intrusion flows through leakage orifices and submerged AVVs influence intrusion volumes. When only intrusion through leakage orifices is considered, the total intrusion volume is more largely influenced by the leakage rate than by the leakage orifices' head. The latter mainly impacts the extent of the area affected by

  12. Simulation and measurement of complete dye sensitised solar cells: including the influence of trapping, electrolyte, oxidised dyes and light intensity on steady state and transient device behaviour.

    PubMed

    Barnes, Piers R F; Anderson, Assaf Y; Durrant, James R; O'Regan, Brian C

    2011-04-07

    A numerical model of the dye sensitised solar cell (DSSC) is used to assess the importance of different loss pathways under various operational conditions. Based on our current understanding, the simulation describes the processes of injection, regeneration, recombination and transport of electrons, oxidised dye molecules and electrolyte within complete devices to give both time dependent and independent descriptions of performance. The results indicate that the flux of electrons lost from the nanocrystalline TiO(2) film is typically at least twice as large under conditions equivalent to 1 sun relative to dark conditions at matched TiO(2) charge concentration. This is in agreement with experimental observations (Barnes et al. Phys. Chem. Chem. Phys. [DOI: 10.1039/c0cp01855d]). The simulated difference in recombination flux is shown to be due to variation in the concentration profile of electron accepting species in the TiO(2) pores between light and dark conditions and to recombination to oxidised dyes in the light. The model is able to easily incorporate non-ideal behaviour of a cell such as the variation of open circuit potential with light intensity and non-first order recombination of conduction band electrons. The time dependent simulations, described by the multiple trapping model of electron transport and recombination, show good agreement with both small and large transient photocurrent and photovoltage measurements at open circuit, including photovoltage rise measurements. The simulation of photovoltage rise also suggests the possibility of assessing the interfacial resistance between the TiO(2) and substrate. When cells with a short diffusion length relative to film thickness were modelled, the simulated small perturbation photocurrent transients at short circuit (but not open circuit) yielded significantly higher effective diffusion coefficients than expected from the mean concentration of electrons and the electrolyte in the cell. This implies that

  13. Dynamic characteristics of a pump-turbine during hydraulic transients of a model pumped-storage system: 3D CFD simulation

    NASA Astrophysics Data System (ADS)

    Zhang, X. X.; Cheng, Y. G.; Xia, L. S.; Yang, J. D.

    2014-03-01

    The runaway process in a model pumped-storage system was simulated for analyzing the dynamic characteristics of a pump-turbine. The simulation was adopted by coupling 1D (One Dimensional) pipeline MOC (Method of Characteristics) equations with a 3D (Three Dimensional) pump-turbine CFD (Computational Fluid Dynamics) model, in which the water hammer wave in the 3D zone was defined by giving a pressure dependent density. We found from the results that the dynamic performances of the pump-turbine do not coincide with the static operating points, especially in the S-shaped characteristics region, where the dynamic trajectories follow ring-shaped curves. Specifically, the transient operating points with the same Q11 and M11 in different moving directions of the dynamic trajectories give different n11. The main reason of this phenomenon is that the transient flow patterns inside the pump-turbine are influenced by the ones in the previous time step, which leads to different flow patterns between the points with the same Q11 and M11 in different moving directions of the dynamic trajectories.

  14. Numerical simulation of the reactive flow in advanced (HSR) combustors using KIVA-2

    NASA Technical Reports Server (NTRS)

    Winowich, Nicholas S.

    1991-01-01

    Recent work has been done with the goal of establishing ultralow emission aircraft gas turbine combustors. A significant portion of the effort is the development of three dimensional computational combustor models. The KIVA-II computer code which is based on the Implicit Continuous Eulerian Difference mesh Arbitrary Lagrangian Eulerian (ICED-ALE) numerical scheme is one of the codes selected by NASA to achieve these goals. This report involves a simulation of jet injection through slanted slots within the Rich burn/Quick quench/Lean burn (RQL) baseline experimental rig. The RQL combustor distinguishes three regions of combustion. This work specifically focuses on modeling the quick quench mixer region in which secondary injection air is introduced radially through 12 equally spaced slots around the mixer circumference. Steady state solutions are achieved with modifications to the KIVA-II program. Work currently underway will evaluate thermal mixing as a function of injection air velocity and angle of inclination of the slots.

  15. Improving the spatial resolution in CZT detectors using charge sharing effect and transient signal analysis: Simulation study

    NASA Astrophysics Data System (ADS)

    Zheng, Xiaoqing; Cheng, Zeng; Deen, M. Jamal; Peng, Hao

    2016-02-01

    Cadmium Zinc Telluride (CZT) semiconductor detectors are capable of providing superior energy resolution and three-dimensional position information of gamma ray interactions in a large variety of fields, including nuclear physics, gamma-ray imaging and nuclear medicine. Some dedicated Positron Emission Tomography (PET) systems, for example, for breast cancer detection, require higher contrast recovery and more accurate event location compared with a whole-body PET system. The spatial resolution is currently limited by electrode pitch in CZT detectors. A straightforward approach to increase the spatial resolution is by decreasing the detector electrode pitch, but this leads to higher fabrication cost and a larger number of readout channels. In addition, inter-electrode charge spreading can negate any improvement in spatial resolution. In this work, we studied the feasibility of achieving sub-pitch spatial resolution in CZT detectors using two methods: charge sharing effect and transient signal analysis. We noted that their valid ranges of usage were complementary. The dependences of their corresponding valid ranges on electrode design, depth-of-interaction (DOI), voltage bias and signal triggering threshold were investigated. The implementation of these two methods in both pixelated and cross-strip configuration of CZT detectors were discussed. Our results show that the valid range of charge sharing effect increases as a function of DOI, but decreases with increasing gap width and bias voltage. For a CZT detector of 5 mm thickness, 100 μm gap and biased at 400 V, the valid range of charge sharing effect was found to be about 112.3 μm around the gap center. This result complements the valid range of the transient signal analysis within one electrode pitch. For a signal-to-noise ratio (SNR) of 17 and preliminary measurements, the sub-pitch spatial resolution is expected to be 30 μm and 250 μm for the charge sharing and transient signal analysis methods

  16. Large eddy simulation of turbulent reactive flows: Stochastic representation of the subgrid-scale scalar fluctuations

    NASA Astrophysics Data System (ADS)

    Colucci, Paul John

    A methodology termed the "filtered density function" (FDF) is developed and implemented for large eddy simulation (LES) of chemically reacting turbulent flows. In this methodology, the effects of the unresolved scalar fluctuations are taken into account by considering the probability density function (PDF) of the subgrid scale (SGS) scalar quantities. The transport equation governing the evolution of the FDF is derived in which the effect of chemical reaction appears in a closed form. The influences of scalar mixing and convection within the subgrid are modeled. The generalization to variable density flows is made through consideration of the filtered mass density function (FMDF). The FDF and FMDF transport equations are solved numerically via a Lagrangian Monte Carlo scheme in which the solutions of equivalent stochastic differential equations (SDEs) are obtained. The consistency of the approach, the convergence of the Monte Carlo solution, and the performance of the closures employed in the FDF and FMDF transport equations are assessed by comparisons with results obtained by direct numerical simulation (DNS) and by conventional LES procedures in which the first two SGS scalar moments are obtained by a finite difference method (LES-FD). In non-reacting flows, the Monte Carlo solution yields results similar to those via LES-FD for the first two SGS moments. The advantage of the methodology is demonstrated by its use in LES of reacting flows. In the absence of a closure for the SGS scalar fluctuations, the LES-FD results are significantly different from those based on DNS. Comparatively, the FDF and FMDF yield much better agreement with filtered DNS results. The methodology is also tested by comparative assessments against experimental data for a heat releasing hydrogen-fluorine reacting mixing layer.

  17. Effects of oxidation on tensile deformation of iron nanowires: Insights from reactive molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Aral, Gurcan; Wang, Yun-Jiang; Ogata, Shigenobu; van Duin, Adri C. T.

    2016-10-01

    The influence of oxidation on the mechanical properties of nanostructured metals is rarely explored and remains poorly understood. To address this knowledge gap, in this work, we systematically investigate the mechanical properties and changes in the metallic iron (Fe) nanowires (NWs) under various atmospheric conditions of ambient dry O2 and in a vacuum. More specifically, we focus on the effect of oxide shell layer thickness over Fe NW surfaces at room temperature. We use molecular dynamics (MD) simulations with the variable charge ReaxFF force field potential model that dynamically handles charge variation among atoms as well as breaking and forming of the chemical bonds associated with the oxidation reaction. The ReaxFF potential model allows us to study large length scale mechanical atomistic deformation processes under the tensile strain deformation process, coupled with quantum mechanically accurate descriptions of chemical reactions. To study the influence of an oxide layer, three oxide shell layer thicknesses of ˜4.81 Å, ˜5.33 Å, and ˜6.57 Å are formed on the pure Fe NW free surfaces. It is observed that the increase in the oxide layer thickness on the Fe NW surface reduces both the yield stress and the critical strain. We further note that the tensile mechanical deformation behaviors of Fe NWs are dependent on the presence of surface oxidation, which lowers the onset of plastic deformation. Our MD simulations show that twinning is of significant importance in the mechanical behavior of the pure and oxide-coated Fe NWs; however, twin nucleation occurs at a lower strain level when Fe NWs are coated with thicker oxide layers. The increase in the oxide shell layer thickness also reduces the external stress required to initiate plastic deformation.

  18. Reactive solute transport in streams. 2. Simulation of a pH modification experiment

    USGS Publications Warehouse

    Runkel, R.L.; McKnight, Diane M.; Bencala, K.E.; Chapra, S.C.

    1996-01-01

    We present an application of an equilibrium-based solute transport model to a pH-modification experiment conducted on the Snake River, an acidic, metal-rich stream located in the Rocky Mountains of Colorado. During the experiment, instream pH decreased from 4.2 to 3.2, causing a marked increase in dissolved iron concentrations. Model application requires specification of several parameters that are estimated using tracer techniques, mass balance calculations, and geochemical data. Two basic questions are addressed through model application: (1) What are the processes responsible for the observed increase in dissolved iron concentrations? (2) Can the identified processes be represented within the equilibrium-based transport model? Simulation results indicate that the increase in iron was due to the dissolution of hydrous iron oxides and the photoreduction of ferric iron. Dissolution from the streambed is represented by considering a trace compartment consisting of freshly precipitated hydrous iron oxide and an abundant compartment consisting of aged precipitates that are less soluble. Spatial variability in the solubility of hydrous iron oxide is attributed to heterogeneity in the streambed sediments, temperature effects, and/or variability in the effects of photoreduction. Solubility products estimated via simulation fall within a narrow range (pK(sp) from 40.2 to 40.8) relative to the 6 order of magnitude variation reported for laboratory experiments (pK(sp) from 37.3 to 43.3). Results also support the use of an equilibrium-based transport model as the predominate features of the iron and p H profiles are reproduced. The model provides a valuable tool for quantifying the nature and extent of pH- dependent processes within the context of hydrologic transport.

  19. MCNP6 simulated performance of Micro-Pocket Fission Detectors (MPFDs) in the Transient REActor Test (TREAT) Facility

    DOE PAGES

    Reichenberger, Michael A.; Patel, Vishal K.; Roberts, Jeremy A.; ...

    2017-03-03

    Here, Micro-Pocket Fission Detectors (MPFDs) are under development for in-core neutron flux measurements at the Transient REActor Test facility (TREAT) and in other experiments at Idaho National Laboratory (INL). The sensitivity of MPFDs to the energy dependent neutron flux at TREAT has been determined for 0.0300-μm thick active material coatings of 242Pu, 232Th, natural uranium, and 93% enriched 235U. Self-shielding effects in the active material of the MPFD was also confirmed to be negligible. Finally, fission fragment energy deposition was found to be in conformance with previously reported results.

  20. Development of a transient heat and mass transfer model of residential attics used to simulate radiant barrier retrofits

    SciTech Connect

    Medina, M.A.; O`Neal, D.; Turner, W.D.

    1995-11-01

    This paper describes a transient heat and mass transfer model of residential attics. The model is used to predict hourly ceiling heat gain/loss in residences with the purpose of estimating reductions in cooling and heating loads produced by radiant barriers. The model accounts for transient conduction, convection and radiation and incorporates moisture and air transport across the attic. Environmental variables such as solar loads on outer attic surfaces and sky temperatures are also estimated. The model is driven by hourly weather data which include: time, outdoor dry bulb air temperature, horizontal solar and sky radiation, wind speed and direction, relative humidity (or dew point), and cloud cover data. The output of the model includes ceiling heat fluxes, inner and outer heat fluxes from all surfaces, inner and outer surface temperatures and attic dry bulb air temperatures. The calculated fluxes have been compared to experimental data of side-by-side testing of attics retrofit with radiant barriers. The model predicts ceiling heat flows within 10 percent for most cases.

  1. Acute effects of ethanol on action potential and intracellular Ca(2+) transient in cardiac ventricular cells: a simulation study.

    PubMed

    Pásek, Michal; Bébarová, Markéta; Christé, Georges; Šimurdová, Milena; Šimurda, Jiří

    2016-05-01

    Alcohol consumption may result in electrocardiographic changes and arrhythmias, at least partly due to effects of ethanol on cardiac ionic currents. Contractility and intracellular Ca(2+) dynamics seem to be altered as well. In this study, we integrated the available (mostly animal) experimental data into previously published models of the rat and human ventricular myocytes to assess the share of ionic current components in ethanol-induced changes in AP configuration and cytosolic Ca(2+) transient in ventricular cardiomyocytes. The rat model reproduced well the experimentally observed changes in AP duration (APD) under ethanol (slight prolongation at 0.8 mM and shortening at ≥8 mM). These changes were almost exclusively caused by the ethanol-induced alterations of I K1. The cytosolic Ca(2+) transient decreased gradually with the increasing ethanol concentration as a result of the ethanol-induced inhibition of I Ca. In the human model, ethanol produced a dose-dependent APD lengthening, dominated by ethanol effect on I Kr, the key repolarising current in human ventricles. This effect might contribute to the clinically observed proarrhythmic effects of ethanol in predisposed individuals.

  2. Simulation of emission spectra from nonuniform reactive laser-induced plasmas.

    PubMed

    Hermann, Jörg; Lorusso, Antonella; Perrone, Alessio; Strafella, Francesco; Dutouquet, Christophe; Torralba, Béatrice

    2015-11-01

    We demonstrate that chemical reactions leading to the formation of AlO radicals in plasmas produced by ablation of aluminum or Ti-sapphire with ultraviolet nanosecond laser pulses can be predicted by the model of local thermodynamic equilibrium. Therefore, emission spectra recorded with an echelle spectrometer and a gated detector were compared to the spectral radiance computed for uniform and nonuniform equilibrium plasmas. The calculations are based on analytical solutions of the radiation transfer equation. The simulations show that the plasmas produced in argon background gas are almost uniform, whereas temperature and density gradients are evidenced in air. Furthermore, chemical reactions exclusively occur in the cold plume periphery for ablation in air. The formation of AlO is negligible in argon as the plasma temperature is too large in the time interval of interest up to several microseconds. Finally, the validity of local thermodynamic equilibrium is shown to depend on time, space, and on the elemental composition. The presented conclusions are of interest for material analysis via laser-induced breakdown spectroscopy and for laser materials processing.

  3. A method for simulating transient ground-water recharge in deep water-table settings in central Florida by using a simple water-balance/transfer-function model

    USGS Publications Warehouse

    O'Reilly, Andrew M.

    2004-01-01

    A relatively simple method is needed that provides estimates of transient ground-water recharge in deep water-table settings that can be incorporated into other hydrologic models. Deep water-table settings are areas where the water table is below the reach of plant roots and virtually all water that is not lost to surface runoff, evaporation at land surface, or evapotranspiration in the root zone eventually becomes ground-water recharge. Areas in central Florida with a deep water table generally are high recharge areas; consequently, simulation of recharge in these areas is of particular interest to water-resource managers. Yet the complexities of meteorological variations and unsaturated flow processes make it difficult to estimate short-term recharge rates, thereby confounding calibration and predictive use of transient hydrologic models. A simple water-balance/transfer-function (WBTF) model was developed for simulating transient ground-water recharge in deep water-table settings. The WBTF model represents a one-dimensional column from the top of the vegetative canopy to the water table and consists of two components: (1) a water-balance module that simulates the water storage capacity of the vegetative canopy and root zone; and (2) a transfer-function module that simulates the traveltime of water as it percolates from the bottom of the root zone to the water table. Data requirements include two time series for the period of interest?precipitation (or precipitation minus surface runoff, if surface runoff is not negligible) and evapotranspiration?and values for five parameters that represent water storage capacity or soil-drainage characteristics. A limiting assumption of the WBTF model is that the percolation of water below the root zone is a linear process. That is, percolating water is assumed to have the same traveltime characteristics, experiencing the same delay and attenuation, as it moves through the unsaturated zone. This assumption is more accurate if

  4. Calculating transient rates from surveys

    NASA Astrophysics Data System (ADS)

    Carbone, D.; van der Horst, A. J.; Wijers, R. A. M. J.; Rowlinson, A.

    2017-03-01

    We have developed a method to determine the transient surface density and transient rate for any given survey, using Monte Carlo simulations. This method allows us to determine the transient rate as a function of both the flux and the duration of the transients in the whole flux-duration plane rather than one or a few points as currently available methods do. It is applicable to every survey strategy that is monitoring the same part of the sky, regardless the instrument or wavelength of the survey, or the target sources. We have simulated both top-hat and Fast Rise Exponential Decay light curves, highlighting how the shape of the light curve might affect the detectability of transients. Another application for this method is to estimate the number of transients of a given kind that are expected to be detected by a survey, provided that their rate is known.

  5. Reactive uptake of ozone at simulated leaf surfaces: Implications for 'non-stomatal' ozone flux

    NASA Astrophysics Data System (ADS)

    Cape, J. Neil; Hamilton, Richard; Heal, Mathew R.

    The reaction of ozone (O 3) with α-pinene has been studied as a function of temperature and relative humidity and in the presence of wax surfaces that simulate a leaf surface. The objective was to determine whether the presence of a wax surface, in which α-pinene could dissolve and form a high surface concentration, would lead to enhanced reaction with O 3. The reaction of O 3 itself with the empty stainless steel reactor and with aluminium and wax surfaces demonstrated an apparent activation energy of around 30 kJ mol -1 for all the surfaces, similar to that observed in long-term field measurements of O 3 fluxes to vegetation. However, the absolute reaction rate was 14 times greater for aluminium foil and saturated hydrocarbon wax surfaces than for stainless steel, and a further 5 times greater for beeswax than hydrocarbon wax. There was no systematic dependence on either relative or absolute humidity for these surface reactions over the range studied (20-100% RH). Reaction of O 3 with α-pinene occurred at rates close to those predicted for the homogeneous gas-phase reaction, and was similar for both the empty reactor and in the presence of wax surfaces. The hypothesis of enhanced reaction at leaf surfaces caused by enhanced surface concentrations of α-pinene was therefore rejected. Comparison of surface decomposition reactions on different surfaces as reported in the literature with the results obtained here demonstrates that the loss of ozone at the earth's surface by decomposition to molecular oxygen (i.e. without oxidative reaction with a substrate) can account for measured 'non-stomatal' deposition velocities of a few mm s -1. In order to quantify such removal, the effective molecular surface area of the vegetation/soil canopy must be known. Such knowledge, combined with the observed temperature-dependence, provides necessary input to global-scale models of O 3 removal from the troposphere at the earth's surface.

  6. Transient nonlinear optically-thick radiative-convective double-diffusive boundary layers in a Darcian porous medium adjacent to an impulsively started surface: Network simulation solutions

    NASA Astrophysics Data System (ADS)

    Anwar Bég, O.; Zueco, J.; Takhar, H. S.; Bég, T. A.; Sajid, A.

    2009-11-01

    A boundary-layer model is described for the two-dimensional nonlinear transient thermal convection heat and mass transfer in an optically-thick fluid in a Darcian porous medium adjacent to an impulsively started vertical surface, in the presence of significant thermal radiation and buoyancy forces in an (X∗,Y∗,t∗) coordinate system. An algebraic approximation is employed to simplify the integro-differential equation of radiative transfer for unidirectional flux normal to the plate into the boundary-layer regime, by incorporating this flux term in the energy conservation equation. The conservation equations are non-dimensionalized into an (X,Y,T) coordinate system and solved using the Network Simulation Method (NSM), a robust numerical technique which demonstrates high efficiency and accuracy. The transient variation of non-dimensional streamwise velocity component (u) and temperature (T) and concentration (C) functions is computed for various selected values of Stark number (radiation-conduction interaction parameter) and Darcy number. Transient velocity (u) and steady-state local skin friction (τX) are also studied for various thermal Grashof number (Gr), species Grashof number (Gm), Schmidt number (Sc) and Stark number (N) values. These computations for the infinite permeability case (Da → ∞) are compared with previous finite difference solutions [Prasad et al. Int J Therm Sci 2007;46(12):1251-8] and shown to be in excellent agreement. An increase in Darcy number is seen to accelerate the flow and boost velocity. A decrease in Stark number (corresponding to an increase in thermal radiation heat transfer contribution) is shown to increase the velocity values. Temperature function is observed to fall in value with a rise in Da and increase with decrease in N (corresponding to an increase in thermal radiation heat transfer contribution). Applications of the study include rocket combustion chambers, astrophysical flows, spacecraft thermal fluid dynamics in

  7. Reactive geochemical transport simulation to study mineral trapping for CO2 disposal in deep saline arenaceous aquifers

    SciTech Connect

    Xu, Tianfu; Apps, John A.; Pruess, Karsten

    2002-04-01

    A reactive fluid flow and geochemical transport numerical model for evaluating long-term CO{sub 2} disposal in deep aquifers has been developed. Using this model, we performed a number of sensitivity simulations under CO{sub 2} injection conditions for a commonly encountered Gulf Coast sediment to analyze the impact of CO{sub 2} immobilization through carbonate precipitation. Geochemical models are needed because alteration of the predominant host rock aluminosilicate minerals is very slow and is not amenable to laboratory experiment under ambient deep-aquifer conditions. Under conditions considered in our simulations, CO{sub 2} trapping by secondary carbonate minerals such as calcite (CaCO{sub 3}), dolomite (CaMg(CO{sub 3}){sub 2}), siderite (FeCO{sub 3}), and dawsonite (NaAlCO{sub 3}(OH){sub 2}) could occur in the presence of high pressure CO{sub 2}. Variations in precipitation of secondary carbonate minerals strongly depend on rock mineral composition and their kinetic reaction rates. Using the data presented in this paper, CO{sub 2} mineral-trapping capability after 10,000 years is comparable to CO{sub 2} dissolution in pore waters (2-5 kg CO{sub 2} per cubic meter of formation). Under favorable conditions such as increase of the Mg-bearing mineral clinochlore (Mg{sub 5}Al{sub 2}Si{sub 3}O{sub 10}(OH){sub 8}) abundance, the capacity can be larger (10 kg CO{sub 2} per cubic meter of formation) due to increase of dolomite precipitation. Carbon dioxide-induced rock mineral alteration and the addition of CO{sub 2} mass as secondary carbonates to the solid matrix results in decreases in porosity. A maximum 3% porosity decrease is obtained in our simulations. A small decrease in porosity may result in a significant decrease in permeability. The numerical simulations described here provide useful insight into sequestration mechanisms, and their controlling conditions and parameters.

  8. Stress effects on the initial lithiation of crystalline silicon nanowires: Reactive molecular dynamics simulations using ReaxFF

    SciTech Connect

    Ostadhossein, Alireza; Cubuk, Ekin D.; Tritsaris, Georgios A.; Kaxiras, Efthimios; Zhang, Sulin; Adri C. T. van Duin

    2014-12-18

    Silicon (Si) has been recognized as a promising anode material for the next-generation high-capacity lithium (Li)-ion batteries because of its high theoretical energy density. Recent in situ transmission electron microscopy (TEM) revealed that the electrochemical lithiation of crystalline Si nanowires (c-SiNWs) proceeds by the migration of the interface between the lithiated Si (LixSi) shell and the pristine unlithiated core, accompanied by solid-state amorphization. The underlying atomic mechanisms of Li insertion into c-Si remain poorly understood. In this research, we perform molecular dynamics (MD) simulations using the reactive force field (ReaxFF) to characterize the lithiation process of c-SiNWs. Our calculations show that ReaxFF can accurately reproduce the energy barriers of Li migration from DFT calculations in both crystalline (c-Si) and amorphous Si (a-Si). The ReaxFF-based MD simulations reveal that Li insertion into interlayer spacing between two adjacent (111) planes results in the peeling-off of the (111) facets and subsequent amorphization, in agreement with experimental observations. We find that breaking of the Si–Si bonds between (111)-bilayers requires a rather high local Li concentration, which explains the atomically sharp amorphous–crystalline interface (ACI). Our stress analysis shows that lithiation induces compressive stress at the ACI layer, causing retardation or even the stagnation of the reaction front, also in good agreement with TEM observations. Lithiation at high temperatures (e.g. 1200 K) shows that Li insertion into c-SiNW results in an amorphous to crystalline phase transformation at Li : Si composition of ~4.2:1. In conclusion, our modeling results provide a comprehensive picture of the effects of reaction and diffusion-induced stress on the interfacial dynamics and mechanical degradation of SiNW anodes under chemo-mechanical lithiation.

  9. Stress effects on the initial lithiation of crystalline silicon nanowires: Reactive molecular dynamics simulations using ReaxFF

    DOE PAGES

    Ostadhossein, Alireza; Cubuk, Ekin D.; Tritsaris, Georgios A.; ...

    2014-12-18

    Silicon (Si) has been recognized as a promising anode material for the next-generation high-capacity lithium (Li)-ion batteries because of its high theoretical energy density. Recent in situ transmission electron microscopy (TEM) revealed that the electrochemical lithiation of crystalline Si nanowires (c-SiNWs) proceeds by the migration of the interface between the lithiated Si (LixSi) shell and the pristine unlithiated core, accompanied by solid-state amorphization. The underlying atomic mechanisms of Li insertion into c-Si remain poorly understood. In this research, we perform molecular dynamics (MD) simulations using the reactive force field (ReaxFF) to characterize the lithiation process of c-SiNWs. Our calculations showmore » that ReaxFF can accurately reproduce the energy barriers of Li migration from DFT calculations in both crystalline (c-Si) and amorphous Si (a-Si). The ReaxFF-based MD simulations reveal that Li insertion into interlayer spacing between two adjacent (111) planes results in the peeling-off of the (111) facets and subsequent amorphization, in agreement with experimental observations. We find that breaking of the Si–Si bonds between (111)-bilayers requires a rather high local Li concentration, which explains the atomically sharp amorphous–crystalline interface (ACI). Our stress analysis shows that lithiation induces compressive stress at the ACI layer, causing retardation or even the stagnation of the reaction front, also in good agreement with TEM observations. Lithiation at high temperatures (e.g. 1200 K) shows that Li insertion into c-SiNW results in an amorphous to crystalline phase transformation at Li : Si composition of ~4.2:1. In conclusion, our modeling results provide a comprehensive picture of the effects of reaction and diffusion-induced stress on the interfacial dynamics and mechanical degradation of SiNW anodes under chemo-mechanical lithiation.« less

  10. Film formation from aqueous polyurethane dispersions of reactive hydrophobic and hydrophilic components; spectroscopic studies and Monte Carlo simulations.

    PubMed

    Otts, Daniel B; Cueva-Parra, Luis A; Pandey, Ras B; Urban, Marek W

    2005-04-26

    Film formation of waterborne two-component polyurethanes is exceedingly complex due to the heterogeneous nature along with simultaneous progression of several parallel physicochemical processes which include water evaporation, cross-linking reactions, phase separation, and droplet coalescence, to name a few. While internal reflection infrared imaging (IRIRI) spectroscopy clearly facilitates analysis of chemical changes resulting from film formation, the complexity of processes leading to formation of specific surface/interfacial entities is a major experimental challenge. For this reason, we combined a spectrum of surface/interfacial analytical approaches including IRIRI, atomic force microscopy, and attenuated total reflectance Fourier transform infrared spectroscopy with Monte Carlo computer simulations to advance the limited knowledge of how temperature, stoichiometry, concentration levels, and reactivities of individual components affect the development of surface morphologies and compositional gradients across the film thickness. These studies show that in heterogeneous systems having both hydrophobic and hydrophilic components stratification of individual components to the film-air (F-A) interface is ultimately responsible for formation of rough surface topographies. These studies show that simultaneous stratification of hydrophobic components along with water evaporation to the F-A interface results in metastable interfacial layers, leading to surface dewetting. Subsequently, surface roughness is enhanced by higher concentrations of water in the cross-linking film.

  11. Description of the Mountain Cloud Chemistry Program version of the PLUVIUS MOD 5. 0 reactive storm simulation model

    SciTech Connect

    Luecken, D.J.; Whiteman, C.D.; Chapman, E.G.; Andrews, G.L.; Bader, D.C.

    1987-07-01

    Damage to forest ecosystems on mountains in the eastern United States has prompted a study conducted for the US Environmental Protection Agency's Mountain Cloud Chemistry Program (MCCP). This study has led to the development of a numerical model called MCCP PLUVIUS, which has been used to investigate the chemical transformations and cloud droplet deposition in shallow, nonprecipitating orographic clouds. The MCCP PLUVIUS model was developed as a specialized version of the existing PLUVIUS MOD 5.0 reactive storm model. It is capable of simulating aerosol scavenging, nonreactive gas scavenging, aqueous phase SO/sub 2/ reactions, and cloud water deposition. A description of the new model is provided along with information on model inputs and outputs, as well as suggestions for its further development. The MCCP PLUVIUS incorporates a new method to determine the depth of the layer of air which flows over a mountaintop to produce an orographic cloud event. It provides a new method for calculating hydrogen ion concentrations, and provides updated expressions and values for solubility, dissociation and reaction rate constants.

  12. TREAT Transient Analysis Benchmarking for the HEU Core

    SciTech Connect

    Kontogeorgakos, D. C.; Connaway, H. M.; Wright, A. E.

    2014-05-01

    This work was performed to support the feasibility study on the potential conversion of the Transient Reactor Test Facility (TREAT) at Idaho National Laboratory from the use of high enriched uranium (HEU) fuel to the use of low enriched uranium (LEU) fuel. The analyses were performed by the GTRI Reactor Conversion staff at the Argonne National Laboratory (ANL). The objective of this study was to benchmark the transient calculations against temperature-limited transients performed in the final operating HEU TREAT core configuration. The MCNP code was used to evaluate steady-state neutronics behavior, and the point kinetics code TREKIN was used to determine core power and energy during transients. The first part of the benchmarking process was to calculate with MCNP all the neutronic parameters required by TREKIN to simulate the transients: the transient rod-bank worth, the prompt neutron generation lifetime, the temperature reactivity feedback as a function of total core energy, and the core-average temperature and peak temperature as a functions of total core energy. The results of these calculations were compared against measurements or against reported values as documented in the available TREAT reports. The heating of the fuel was simulated as an adiabatic process. The reported values were extracted from ANL reports, intra-laboratory memos and experiment logsheets and in some cases it was not clear if the values were based on measurements, on calculations or a combination of both. Therefore, it was decided to use the term “reported” values when referring to such data. The methods and results from the HEU core transient analyses will be used for the potential LEU core configurations to predict the converted (LEU) core’s performance.

  13. Calibration of a transient transport model to tritium data in streams and simulation of groundwater ages in the western Lake Taupo catchment, New Zealand

    NASA Astrophysics Data System (ADS)

    Gusyev, M. A.; Toews, M.; Morgenstern, U.; Stewart, M.; White, P.; Daughney, C.; Hadfield, J.

    2013-03-01

    Here we present a general approach of calibrating transient transport models to tritium concentrations in river waters developed for the MT3DMS/MODFLOW model of the western Lake Taupo catchment, New Zealand. Tritium has a known pulse-shaped input to groundwater systems due to the bomb tritium in the early 1960s and, with its radioactive half-life of 12.32 yr, allows for the determination of the groundwater age. In the transport model, the tritium input (measured in rainfall) passes through the groundwater system, and the simulated tritium concentrations are matched to the measured tritium concentrations in the river and stream outlets for the Waihaha, Whanganui, Whareroa, Kuratau and Omori catchments from 2000-2007. For the Kuratau River, tritium was also measured between 1960 and 1970, which allowed us to fine-tune the transport model for the simulated bomb-peak tritium concentrations. In order to incorporate small surface water features in detail, an 80 m uniform grid cell size was selected in the steady-state MODFLOW model for the model area of 1072 km2. The groundwater flow model was first calibrated to groundwater levels and stream baseflow observations. Then, the transient tritium transport MT3DMS model was matched to the measured tritium concentrations in streams and rivers, which are the natural discharge of the groundwater system. The tritium concentrations in the rivers and streams correspond to the residence time of the water in the groundwater system (groundwater age) and mixing of water with different age. The transport model output showed a good agreement with the measured tritium values. Finally, the tritium-calibrated MT3DMS model is applied to simulate groundwater ages, which are used to obtain groundwater age distributions with mean residence times (MRTs) in streams and rivers for the five catchments. The effect of regional and local hydrogeology on the simulated groundwater ages is investigated by demonstrating groundwater ages at five model

  14. Transient effects in beam-plasma interactions in a space simulation chamber stimulated by a fast pulse electron gun

    NASA Technical Reports Server (NTRS)

    Raitt, W. J.; Banks, P. M.; Denig, W. F.; Anderson, H. R.

    1982-01-01

    Interest in the interaction of electron beams with plasma generated by ionization caused by the primary electron beam was stimulated by the need to develop special vacuum tubes to operate in the kMHz frequency region. The experiments of Getty and Smullin (1963) indicated that the interaction of an energetic electron beam with its self-produced plasma resulted in the emission of wave energy over a wide range of frequencies associated with cyclotron and longitudinal plasma instabilities. This enhanced the thermal plasma density in the vicinity of the beam, and the term Beam-Plasma Discharge (BPD) was employed to described this phenomenon. The present investigation is concerned with some of the transient phenomena associated with wave emission during the beam switch-on and switch-off periods. Results are presented on the changes in electron energy spectra on a time scale of tens of milliseconds following beam switch-on. The results are discussed in terms of the beam plasma discharge phenomenon.

  15. Transient and steady state CO oxidation kinetics on nanolithographically prepared supported Pd model catalysts: Experiments and simulations

    SciTech Connect

    Laurin, M.; Johanek, V.; Grant, A.W.; Kasemo, B.; Libuda, J.; Freund, H.-J.

    2005-08-01

    Applying molecular-beam methods to a nanolithographically prepared planar Pd/SiO{sub 2} model catalyst, we have performed a detailed study of the kinetics of CO oxidation. The model catalyst was prepared by electron-beam lithography, allowing individual control of particle size and position. The sample was structurally characterized by atomic force microscopy and scanning electron microscopy before and after reaction. In the kinetic experiments, the O-rich and CO-rich regimes were investigated systematically with respect to their transient and steady-state behaviors, both under bistable and monostable reaction conditions. Separate molecular beams were used in order to supply the reactants, allowing individual control over the reactant fluxes. The desorbing CO{sub 2} was detected by both angle-resolved and angle-integrated mass spectrometries. The experimental results were analyzed using different types of microkinetic models, including a detailed reaction-diffusion model, which takes into account the structural parameters of the catalyst as well as scattering of the reactants from the support. The model quantitatively reproduces the results as a function of the reactant fluxes and the surface temperature. Various kinetic effects observed are discussed in detail on the basis of the model. Specifically, it is shown that under conditions of limited oxygen mobility, the switching behavior between the kinetic regimes is largely driven by the surface mobility of CO.

  16. Eulerian-Lagrangian numerical scheme for simulating advection, dispersion, and transient storage in streams and a comparison of numerical methods

    USGS Publications Warehouse

    Cox, T.J.; Runkel, R.L.

    2008-01-01

    Past applications of one-dimensional advection, dispersion, and transient storage zone models have almost exclusively relied on a central differencing, Eulerian numerical approximation to the nonconservative form of the fundamental equation. However, there are scenarios where this approach generates unacceptable error. A new numerical scheme for this type of modeling is presented here that is based on tracking Lagrangian control volumes across a fixed (Eulerian) grid. Numerical tests are used to provide a direct comparison of the new scheme versus nonconservative Eulerian numerical methods, in terms of both accuracy and mass conservation. Key characteristics of systems for which the Lagrangian scheme performs better than the Eulerian scheme include: nonuniform flow fields, steep gradient plume fronts, and pulse and steady point source loadings in advection-dominated systems. A new analytical derivation is presented that provides insight into the loss of mass conservation in the nonconservative Eulerian scheme. This derivation shows that loss of mass conservation in the vicinity of spatial flow changes is directly proportional to the lateral inflow rate and the change in stream concentration due to the inflow. While the nonconservative Eulerian scheme has clearly worked well for past published applications, it is important for users to be aware of the scheme's limitations. ?? 2008 ASCE.

  17. Transient two-phase CFD simulation of overload pressure pulsation in a prototype sized Francis turbine considering the waterway dynamics

    NASA Astrophysics Data System (ADS)

    Mössinger, P.; Conrad, P.; Jung, A.

    2014-03-01

    At high load operation points, Francis turbines generally produce large cavitation volumes of central vortex character in the draft tube. In order to gain a deeper understanding of the flow behaviour at high load conditions a combined 1D-3D transient two-phase numerical investigation at prototype size was carried out and these results were compared with measured site data. A one-dimensional model to capture hydroacoustic effects along a pipeline will be presented. The corresponding PDEs were solved using an implicit finite difference scheme on a staggered grid. In contrast to previous studies this model is coupled to the commercial software ANSYS CFX through an interface which exchanges pressure and discharge data within every time step until convergence. Results of the one-dimensional approach as well as the coupled solution were validated with commercial one-dimensional software (SIMSEN) and a full threedimensional calculation for hydroacoustic test cases. Unlike former investigations the described 1D-3D approach is used to compare site data with a numerical analysis at prototype size focused on the amplitude and frequency of the pressure pulsation at overload condition. The combined model is able to capture the occurring phase change in the draft tube as well as the propagating pressure oscillation through the hydraulic system without solving for the whole penstock in a 3D manner, thus saving time and computational resources.

  18. TRICHLOROETHYLENE REMOVAL FROM GROUNDWATER IN FLOW-THROUGH COLUMNS SIMULATING A PERMEABLE REACTIVE BARRIER CONSTRUCTED WITH PLANT MULCH

    EPA Science Inventory

    Ground water contaminated with TCE is commonly treated with a passive reactive barrier (PRB) constructed with zero-valence iron. The cost of iron as the reactive matrix has driven a search for less costly alternatives, and composted plant mulch has been used as an alternative re...

  19. Transients in reactors for power systems compensation

    NASA Astrophysics Data System (ADS)

    Abdul Hamid, Haziah

    This thesis describes new models and investigations into switching transient phenomena related to the shunt reactors and the Mechanically Switched Capacitor with Damping Network (MSCDN) operations used for reactive power control in the transmission system. Shunt reactors and MSCDN are similar in that they have reactors. A shunt reactor is connected parallel to the compensated lines to absorb the leading current, whereas the MSCDN is a version of a capacitor bank designed as a C-type filter for use in the harmonic-rich environment. In this work, models have been developed and transient overvoltages due to shunt reactor deenergisation were estimated analytically using MathCad, a mathematical program. Computer simulations used the ATP/EMTP program to reproduce both single-phase and three-phase shunt reactor switching at 275 kV operational substations. The effect of the reactor switching on the circuit breaker grading capacitor was also examined by considering various switching conditions.. The main original achievement of this thesis is the clarification of failure mechanisms occurring in the air-core filter reactor due to MSCDN switching operations. The simulation of the MSCDN energisation was conducted using the ATP/EMTP program in the presence of surge arresters. The outcome of this simulation shows that extremely fast transients were established across the air-core filter reactor. This identified transient event has led to the development of a detailed air-core reactor model, which accounts for the inter-turn RLC parameters as well as the stray capacitances-to-ground. These parameters are incorporated into the transient simulation circuit, from which the current and voltage distribution across the winding were derived using electric field and equivalent circuit modelling. Analysis of the results has revealed that there are substantial dielectric stresses imposed on the winding insulation that can be attributed to a combination of three factors. (i) First, the

  20. Mathematical Analysis of Transient Reactive Gasdynamics Phenomena

    DTIC Science & Technology

    1991-09-16

    throughout the process. Significantly, it is shown that the flow cannot evolve to the Chapman - Jouguet (C.J.) state where the final local Mach number is unity...possesses certain advantages over the more traditional method of characteristics. B. Shock Wave Initiation and Evolution A boundary power deposition...field. Traditional single-point thermal runaway singularities are found for temperature and den- sity when the initial temperature disturbance has a

  1. AT123D: analytical transient one-, two-, and three-dimensional simulation of waste transport in the aquifer system

    SciTech Connect

    Yeh, G.T.

    1981-03-01

    A generalized analytical transient, one-, two-, and/or three-dimensional (AT123D) computer code is developed for estimating the transport of wastes in a groundwater aquifer system. It contains 450 options: 288 for the three-dimensional case, 72 for the two-dimensional case in the x-y plane, 73 for the two-dimensional case in the x-z plane, and 18 for the one-dimensional case in the longitudinal direction. These are the combinations of three types of wastes, eight sets of source configurations, three kinds of source releases, and four variations of the aquifer dimensions. Three types of the wastes are radioactive waste, chemicals, and heat. The eight types of source configurations are a point source, a line source parallel to the x-axis, a line source parallel to the y-axis, a line source parallel to the z-axis, an area source perpendicular to the x-axis, an area source perpendicular to the y-axis, an area source perpendicular to the z-axis, and a volume source. Three kinds of source releases are instantaneous, continuous, and finite duration releases. Four variations of the aquifer dimensions are finite depth and finite width, finite depth and infinite width, infinite depth and finite width, and infinite depth and infinite width. The mechanisms of transport included in the analysis are advection, hydrodynamic dispersion, adsorption, decay/degeneration, and waste losses to the atmosphere. Boundary conditions included Dirichlet, Neumann, mixed type, and/or radiation boundaries. Fifty sample cases are provided to illustrate the application of AT1230 to various situations.

  2. Chemical dynamics simulations of energy transfer, surface-induced dissociation, soft-landing, and reactive-landing in collisions of protonated peptide ions with organic surfaces.

    PubMed

    Pratihar, Subha; Barnes, George L; Hase, William L

    2016-07-07

    There are two components to the review presented here regarding simulations of collisions of protonated peptide ions peptide-H(+) with organic surfaces. One is a detailed description of the classical trajectory chemical dynamics simulation methodology. Different simulation approaches are used, and identified as MM, QM + MM, and QM/MM dependent on the potential energy surface used to represent the peptide-H(+) + surface collision. The second are representative examples of the information that may be obtained from the simulations regarding energy transfer and peptide-H(+) surface-induced dissociation, soft-landing, and reactive-landing for the peptide-H(+) + surface collisions. Good agreement with experiment is obtained for each of these four collision properties. The simulations provide atomistic interpretations of the peptide-H(+) + surface collision dynamics.

  3. Numerical simulation of transient temperature profiles for canned apple puree in semi-rigid aluminum based packaging during pasteurization.

    PubMed

    Shafiekhani, Soraya; Zamindar, Nafiseh; Hojatoleslami, Mohammad; Toghraie, Davood

    2016-06-01

    Pasteurization of canned apple puree was simulated for a 3-D geometry in a semi-rigid aluminum based container which was heated from all sides at 378 K. The computational fluid dynamics code Ansys Fluent 14.0 was used and the governing equations for energy, momentum, and continuity were computed using a finite volume method. The food model was assumed to have temperature-dependent properties. To validate the simulation, the apple puree was pasteurized in a water cascading retort. The effect of the mesh structures was studied for the temperature profiles during thermal processing. The experimental temperature in the slowest heating zone in the container was compared with the temperature predicted by the model and the difference was not significant. The study also investigated the impact of head space (water-vapor) on heat transfer.

  4. Experimental determination of transient strain in a thermally-cycled simulated turbine blade utilizing a non-contact technique

    NASA Technical Reports Server (NTRS)

    Calfo, F. D.; Bizon, P. T.

    1978-01-01

    A type of noncontacting electro-optical extensometer was used to measure the displacement between parallel targets mounted on the leading edge of a simulated turbine blade throughout a complete heating and cooling cycle. The blade was cyclically heated and cooled by moving it into and out of a Mach 1 hot gas stream. The principle of operation and measurement procedure of the electro-optics extensometer are described.

  5. SUSPNDRS: a numerical simulation tool for the nonlinear transient analysis of cable support bridge structures, part 1: theoretical development

    SciTech Connect

    McCallen, D.; Astaneh-Asl, A.

    1997-06-01

    The work reprint on herein was aimed at developing methodologies and tools for efficient and accurate numerical simulation of the seismic response of suspension and cable-stayed structures. A special purpose finite element program has been constructed and the underlying theory and demonstration example problems are presented. A companion report [Ref 1] discusses the application of this technology for a major suspension bridge structure.

  6. Use of RSM modeling for optimizing decolorization of simulated textile wastewater by Pseudomonas aeruginosa strain ZM130 capable of simultaneous removal of reactive dyes and hexavalent chromium.

    PubMed

    Maqbool, Zahid; Hussain, Sabir; Ahmad, Tanvir; Nadeem, Habibullah; Imran, Muhammad; Khalid, Azeem; Abid, Muhammad; Martin-Laurent, Fabrice

    2016-06-01

    Remediation of colored wastewater loaded with dyes and metal ions is a matter of interest nowadays. In this study, 220 bacteria isolated from textile wastewater were tested for their potential to decolorize each of the four reactive dyes (reactive red-120, reactive black-5, reactive yellow-2, and reactive orange-16) in the presence of a mixture of four different heavy metals (Cr, Zn, Pb, Cd) commonly found in textile effluents. Among the tested bacteria, the isolate ZM130 was found to be the most efficient in decolorizing reactive dyes in the presence of the mixture of heavy metals and was identified as Pseudomonas aeruginosa strain ZM130 by 16S rRNA gene analysis. The strain ZM130 was highly effective in simultaneously removing hexavalent chromium (25 mg L(-1)) and the azo dyes (100 mg L(-1)) from the simulated wastewater even in the presence of other three heavy metals (Zn, Pb, Cd). Simultaneous removal of chromium and azo dyes ranged as 76.6-98.7 % and 51.9-91.1 %, respectively, after 180 h incubation. On the basis of quadratic polynomial equation and response surfaces given by the response surface methodology (RSM), optimal salt content, pH, carbon co-substrate content, and level of multi-metal mixtures for decolorization of reactive red-120 in a simulated textile wastewater by the strain ZM130 were predicted to be 19.8, 7.8, and 6.33 g L(-1) and a multi-metal mixture (Cr 13.10 mg L(-1), Pb 26.21 mg L(-1), Cd 13.10 mg L(-1), Zn 26.21 mg L(-1)), respectively. Moreover, the strain ZM130 also exhibited laccase and nicotinamide adenine dinucleotide (reduced)-dichlorophenolindophenol reductase (NADH-DCIP reductase) activity during the decolorization of reactive red-120. However, the laccase activity was found to be maximum in the presence of 300 mg L(-1) of the dye as compared to other concentrations. Hence, the isolation of this strain might serve as a potential bio-resource required for developing the strategies aiming at bioremediation of the

  7. Transient β-hairpin formation in α-synuclein monomer revealed by coarse-grained molecular dynamics simulation

    SciTech Connect

    Yu, Hang; Ma, Wen; Han, Wei; Schulten, Klaus

    2015-12-28

    Parkinson’s disease, originating from the intrinsically disordered peptide α-synuclein, is a common neurodegenerative disorder that affects more than 5% of the population above age 85. It remains unclear how α-synuclein monomers undergo conformational changes leading to aggregation and formation of fibrils characteristic for the disease. In the present study, we perform molecular dynamics simulations (over 180 μs in aggregated time) using a hybrid-resolution model, Proteins with Atomic details in Coarse-grained Environment (PACE), to characterize in atomic detail structural ensembles of wild type and mutant monomeric α-synuclein in aqueous solution. The simulations reproduce structural properties of α-synuclein characterized in experiments, such as secondary structure content, long-range contacts, chemical shifts, and {sup 3}J(H{sub N}H{sub C{sub α}})-coupling constants. Most notably, the simulations reveal that a short fragment encompassing region 38-53, adjacent to the non-amyloid-β component region, exhibits a high probability of forming a β-hairpin; this fragment, when isolated from the remainder of α-synuclein, fluctuates frequently into its β-hairpin conformation. Two disease-prone mutations, namely, A30P and A53T, significantly accelerate the formation of a β-hairpin in the stated fragment. We conclude that the formation of a β-hairpin in region 38-53 is a key event during α-synuclein aggregation. We predict further that the G47V mutation impedes the formation of a turn in the β-hairpin and slows down β-hairpin formation, thereby retarding α-synuclein aggregation.

  8. Transient β-hairpin formation in α-synuclein monomer revealed by coarse-grained molecular dynamics simulation

    NASA Astrophysics Data System (ADS)

    Yu, Hang; Han, Wei; Ma, Wen; Schulten, Klaus

    2015-12-01

    Parkinson's disease, originating from the intrinsically disordered peptide α-synuclein, is a common neurodegenerative disorder that affects more than 5% of the population above age 85. It remains unclear how α-synuclein monomers undergo conformational changes leading to aggregation and formation of fibrils characteristic for the disease. In the present study, we perform molecular dynamics simulations (over 180 μs in aggregated time) using a hybrid-resolution model, Proteins with Atomic details in Coarse-grained Environment (PACE), to characterize in atomic detail structural ensembles of wild type and mutant monomeric α-synuclein in aqueous solution. The simulations reproduce structural properties of α-synuclein characterized in experiments, such as secondary structure content, long-range contacts, chemical shifts, and 3J(HNHCα)-coupling constants. Most notably, the simulations reveal that a short fragment encompassing region 38-53, adjacent to the non-amyloid-β component region, exhibits a high probability of forming a β-hairpin; this fragment, when isolated from the remainder of α-synuclein, fluctuates frequently into its β-hairpin conformation. Two disease-prone mutations, namely, A30P and A53T, significantly accelerate the formation of a β-hairpin in the stated fragment. We conclude that the formation of a β-hairpin in region 38-53 is a key event during α-synuclein aggregation. We predict further that the G47V mutation impedes the formation of a turn in the β-hairpin and slows down β-hairpin formation, thereby retarding α-synuclein aggregation.

  9. Evaluation of Cathode Air Flow Transients in a SOFC/GT Hybrid System Using Hardware in the Loop Simulation.

    PubMed

    Zhou, Nana; Yang, Chen; Tucker, David

    2015-02-01

    Thermal management in the fuel cell component of a direct fired solid oxide fuel cell gas turbine (SOFC/GT) hybrid power system can be improved by effective management and control of the cathode airflow. The disturbances of the cathode airflow were accomplished by diverting air around the fuel cell system through the manipulation of a hot-air bypass valve in open loop experiments, using a hardware-based simulation facility designed and built by the U.S. Department of Energy, National Energy Technology Laboratory (NETL). The dynamic responses of the fuel cell component and hardware component of the hybrid system were studied in this paper.

  10. Modeling the combined impact of changing climate and changing nutrient loads on the Baltic Sea environment in an ensemble of transient simulations for 1961-2099

    NASA Astrophysics Data System (ADS)

    Meier, H. E. M.; Hordoir, R.; Andersson, H. C.; Dieterich, C.; Eilola, K.; Gustafsson, B. G.; Höglund, A.; Schimanke, S.

    2012-11-01

    The combined future impacts of climate change and industrial and agricultural practices in the Baltic Sea catchment on the Baltic Sea ecosystem were assessed. For this purpose 16 transient simulations for 1961-2099 using a coupled physical-biogeochemical model of the Baltic Sea were performed. Four climate scenarios were combined with four nutrient load scenarios ranging from a pessimistic business-as-usual to a more optimistic case following the Baltic Sea Action Plan (BSAP). Annual and seasonal mean changes of climate parameters and ecological quality indicators describing the environmental status of the Baltic Sea like bottom oxygen, nutrient and phytoplankton concentrations and Secchi depths were studied. Assuming present-day nutrient concentrations in the rivers, nutrient loads from land increase during the twenty first century in all investigated scenario simulations due to increased volume flows caused by increased net precipitation in the Baltic catchment area. In addition, remineralization rates increase due to increased water temperatures causing enhanced nutrient flows from the sediments. Cause-and-effect studies suggest that both processes may play an important role for the biogeochemistry of eutrophicated seas in future climate partly counteracting nutrient load reduction efforts like the BSAP.

  11. Chemical-dynamical response to the 11-year solar cycle in a transient CCM simulation of the past

    NASA Astrophysics Data System (ADS)

    Kubin, A.; Langematz, U.; Baumgärtner, A.; Brühl, Ch.

    2009-04-01

    We present results from a CCMVal REF1 simulation performed with the ECHAM5/MESSy model system. The time period 1960 to 2000 was simulated using the model in T42L90 resolution. The model was forced by observed sea surface temperatures and spectrally resolved solar irradiances as well as greenhouse gases and ozone depleting substances according to the CCMVal recommendations. The QBO was internally generated and major volcanic eruptions were included. A state-of-the-art multiple linear regression model is used for the analysis. Emphasis is laid on the 11-year solar signal in chemical and dynamical variables such as ozone volume mixing ratio and related radiative heating, temperature and zonal wind. Moreover, the solar impact on planetary wave propagation and the residual circulation is examined as well as the transfer of the solar signal from the stratosphere to the troposphere. The solar influence on variability patterns as the Arctic Oscillation or the North Atlantic Oscillation is studied and we investigate furthermore the impact on tropical precipitation. The results are compared with observations.

  12. Modeling and Simulation of the Transient Response of Temperature and Relative Humidity Sensors with and without Protective Housing

    PubMed Central

    Rocha, Keller Sullivan Oliveira; Martins, José Helvecio; Martins, Marcio Arêdes; Ferreira Tinôco, Ilda de Fátima; Saraz, Jairo Alexander Osorio; Filho, Adílio Flauzino Lacerda; Fernandes, Luiz Henrique Martins

    2014-01-01

    Based on the necessity for enclosure protection of temperature and relative humidity sensors installed in a hostile environment, a wind tunnel was used to quantify the time that the sensors take to reach equilibrium in the environmental conditions to which they are exposed. Two treatments were used: (1) sensors with polyvinyl chloride (PVC) enclosure protection, and (2) sensors with no enclosure protection. The primary objective of this study was to develop and validate a 3-D computational fluid dynamics (CFD) model for analyzing the temperature and relative humidity distribution in a wind tunnel using sensors with PVC enclosure protection and sensors with no enclosure protection. A CFD simulation model was developed to describe the temperature distribution and the physics of mass transfer related to the airflow relative humidity. The first results demonstrate the applicability of the simulation. For verification, a sensor device was successfully assembled and tested in an environment that was optimized to ensure fast change conditions. The quantification setup presented in this paper is thus considered to be adequate for testing different materials and morphologies for enclosure protection. The results show that the boundary layer flow regime has a significant impact on the heat flux distribution. The results indicate that the CFD technique is a powerful tool which provides a detailed description of the flow and temperature fields as well as the time that the relative humidity takes to reach equilibrium with the environment in which the sensors are inserted. PMID:24851994

  13. Controls on reflux dolomitisation of epeiric-scale ramps: Insights from reactive transport simulations of the Mississippian Madison Formation (Montana and Wyoming)

    NASA Astrophysics Data System (ADS)

    Gabellone, Tatyana; Whitaker, Fiona; Katz, David; Griffiths, Graham; Sonnenfeld, Mark

    2016-11-01

    Prediction of the geometry and petrophysical properties of dolomite geobodies depends on understanding both the hydrological system supplying reactive fluids and the chemistry of these fluids. However, patterns are complicated by the non-linear response of the diagenetic system to depositional texture, which controls both fluid flux via permeability architecture and reaction rate via effective surface area. This study explores interactions between extrinsic controls (spatial distribution of brine composition and temperature) and intrinsic controls (permeability and reactivity) using local and regional scale reactive transport models of sequential episodes of brine reflux that resulted in partial dolomitisation of the Mississippian Madison ramp. Inter-well scale models show preferential early dolomitisation of fine grained, more reactive beds. Pervasive dolomitisation can occur most readily beneath the brine pool where flow is perpendicular to bedding, and is most rapid at high brine fluxes. Down-dip of the brine pool, bedding-parallel flow is focused in relatively permeable coarse grained beds, providing reactants for strongly preferential alteration of intervening more reactive fine grained beds. In contrast, thicker sequences of fine grained beds dolomitise more slowly, limited by the rate of supply of magnesium. Regional-scale models, with injection of brines of increasing salinity towards the ramp interior, reproduce the observed pattern of dolomitisation. However, more realistic simulations in which reflux is driven by lateral density contrasts, generate flow rates orders of magnitude too low for significant dolomitisation. Simulations suggest pervasive dolomitisation of epeiric-scale ramps by a platform-wide reflux circulation, as often invoked, is not feasible. Rather, dolomitisation of such extensive systems critically requires local-scale flow systems, such as may result from topographically-controlled variations in restriction of platform-top seawater

  14. Micro-topography and reactivity of implant surfaces: an in vitro study in simulated body fluid (SBF).

    PubMed

    Gandolfi, M G; Taddei, P; Siboni, F; Perrotti, V; Iezzi, G; Piattelli, A; Prati, C

    2015-02-01

    The creation of micro-textured dental implant surfaces possessing a stimulating activity represents a challenge in implant dentistry; particularly, the formation of a thin, biologically active, calcium-phosphate layer on their surface could help to strengthen the bond to the surrounding bone. The aim of the present study was to characterize in terms of macrostructure, micro-topography and reactivity in simulated body fluid (SBF), the surface of titanium (Ti) implants blasted with TiO2 particles, acid etched with hydrofluoric acid, and activated with Ca and Mg-containing nanoparticles. Sandblasted and acid-etched implants were analyzed by ESEM-EDX (environmental scanning electron microscope with energy dispersive X-ray system) to study the micromorphology of the surface and to perform elemental X-ray microanalysis (microchemical analyses) and element mapping. ESEM-EDX analyses were performed at time 0 and after a 28-day soaking period in SBF Hank's balanced salt solution (HBSS) following ISO 23317 (implants for surgery—in vitro evaluation for apatite-forming ability of implant materials). Microchemical analyses (weight % and atomic %) and element mapping were carried out to evaluate the relative element content, element distribution, and calcium/phosphorus (Ca/P) atomic ratio. Raman spectroscopy was used to assess the possible presence of impurities due to manufacturing and to investigate the phases formed upon HBSS soaking. Micro-morphological analyses showed a micro-textured, highly rough surface with microgrooves. Microchemical analyses showed compositional differences among the apical, middle, and distal thirds. The micro-Raman analyses of the as-received implant showed the presence of amorphous Ti oxide and traces of anatase, calcite, and a carbonaceous material derived from the decomposition of an organic component of lipidic nature (presumably used as lubricant). A uniform layer of Ca-poor calcium phosphates (CaPs) (Ca/P ratio <1.47) was observed after

  15. Stochastic simulation of fission product activity in primary coolant due to fuel rod failures in typical PWRs under power transients

    NASA Astrophysics Data System (ADS)

    Iqbal, M. Javed; Mirza, Nasir M.; Mirza, Sikander M.

    2008-01-01

    During normal operation of PWRs, routine fuel rods failures result in release of radioactive fission products (RFPs) in the primary coolant of PWRs. In this work, a stochastic model has been developed for simulation of failure time sequences and release rates for the estimation of fission product activity in primary coolant of a typical PWR under power perturbations. In the first part, a stochastic approach is developed, based on generation of fuel failure event sequences by sampling the time dependent intensity functions. Then a three-stage model based deterministic methodology of the FPCART code has been extended to include failure sequences and random release rates in a computer code FPCART-ST, which uses state-of-the-art LEOPARD and ODMUG codes as its subroutines. The value of the 131I activity in primary coolant predicted by FPCART-ST code has been found in good agreement with the corresponding values measured at ANGRA-1 nuclear power plant. The predictions of FPCART-ST code with constant release option have also been found to have good agreement with corresponding experimental values for time dependent 135I, 135Xe and 89Kr concentrations in primary coolant measured during EDITHMOX-1 experiments.

  16. Cement kiln dust (CKD)-filter sand permeable reactive barrier for the removal of Cu(II) and Zn(II) from simulated acidic groundwater.

    PubMed

    Sulaymon, Abbas H; Faisal, Ayad A H; Khaliefa, Qusey M

    2015-10-30

    The hydraulic conductivity and breakthrough curves of copper and zinc contaminants were measured in a set of continuous column experiments for 99 days using cement kiln dust (CKD)-filter sand as the permeable reactive barrier. The results of these experiments proved that the weight ratios of the cement kiln dust-filter sand (10:90 and 20:80) are adequate in preventing the loss of reactivity and hydraulic conductivity and, in turn, avoiding reduction in the groundwater flow. These results reveal a decrease in the hydraulic conductivity, which can be attributed to an accumulation of most of the quantity of the contaminant masses in the first sections of the column bed. Breakthrough curves for the description of the temporal contaminant transport within the barrier were found to be more representative by the Belter-Cussler-Hu and Yan models based on the coefficient of determination and Nash-Sutcliffe efficiency. The longevity of the barrier was simulated for the field scale, based on the laboratory column tests and the values verified that cement kiln dust can be effectively used in the future, as the reactive material in permeable reactive barrier technology. These results signify that the longevity of the barrier is directly proportional to its thickness and inversely to the percentage of the CKD used.

  17. User's Guide of TOUGH2-EGS. A Coupled Geomechanical and Reactive Geochemical Simulator for Fluid and Heat Flow in Enhanced Geothermal Systems Version 1.0

    SciTech Connect

    Fakcharoenphol, Perapon; Xiong, Yi; Hu, Litang; Winterfeld, Philip H.; Xu, Tianfu; Wu, Yu-Shu

    2013-05-01

    TOUGH2-EGS is a numerical simulation program coupling geomechanics and chemical reactions for fluid and heat flows in porous media and fractured reservoirs of enhanced geothermal systems. The simulator includes the fully-coupled geomechanical (THM) module, the fully-coupled geochemical (THC) module, and the sequentially coupled reactive geochemistry (THMC) module. The fully-coupled flow-geomechanics model is developed from the linear elastic theory for the thermo-poro-elastic system and is formulated with the mean normal stress as well as pore pressure and temperature. The chemical reaction is sequentially coupled after solution of flow equations, which provides the flow velocity and phase saturation for the solute transport calculation at each time step. In addition, reservoir rock properties, such as porosity and permeability, are subjected to change due to rock deformation and chemical reactions. The relationships between rock properties and geomechanical and chemical effects from poro-elasticity theories and empirical correlations are incorporated into the simulator. This report provides the user with detailed information on both mathematical models and instructions for using TOUGH2-EGS for THM, THC or THMC simulations. The mathematical models include the fluid and heat flow equations, geomechanical equation, reactive geochemistry equations, and discretization methods. Although TOUGH2-EGS has the capability for simulating fluid and heat flows coupled with both geomechanical and chemical effects, it is up to the users to select the specific coupling process, such as THM, THC, or THMC in a simulation. There are several example problems illustrating the applications of this program. These example problems are described in details and their input data are presented. The results demonstrate that this program can be used for field-scale geothermal reservoir simulation with fluid and heat flow, geomechanical effect, and chemical reaction in porous and fractured media.

  18. The READY program: Building a global potential energy surface and reactive dynamic simulations for the hydrogen combustion.

    PubMed

    Mogo, César; Brandão, João

    2014-06-30

    READY (REActive DYnamics) is a program for studying reactive dynamic systems using a global potential energy surface (PES) built from previously existing PESs corresponding to each of the most important elementary reactions present in the system. We present an application to the combustion dynamics of a mixture of hydrogen and oxygen using accurate PESs for all the systems involving up to four oxygen and hydrogen atoms. Results at the temperature of 4000 K and pressure of 2 atm are presented and compared with model based on rate constants. Drawbacks and advantages of this approach are discussed and future directions of research are pointed out.

  19. A Transient Numerical Simulation of Perched Ground-Water Flow at the Test Reactor Area, Idaho National Engineering and Environmental Laboratory, Idaho, 1952-94

    SciTech Connect

    B. R. Orr

    1999-11-01

    Studies of flow through the unsaturated zone and perched ground-water zones above the Snake River Plain aquifer are part of the overall assessment of ground-water flow and determination of the fate and transport of contaminants in the subsurface at the Idaho National Engineering and Environmental Laboratory (INEEL). These studies include definition of the hydrologic controls on the formation of perched ground-water zones and description of the transport and fate of wastewater constituents as they moved through the unsaturated zone. The definition of hydrologic controls requires stratigraphic correlation of basalt flows and sedimentary interbeds within the saturated zone, analysis of hydraulic properties of unsaturated-zone rocks, numerical modeling of the formation of perched ground-water zones, and batch and column experiments to determine rock-water geochemical processes. This report describes the development of a transient numerical simulation that was used to evaluate a conceptual model of flow through perched ground-water zones beneath wastewater infiltration ponds at the Test Reactor Area (TRA).

  20. A simulation study of the combined thermoelectric extracellular stimulation of the sciatic nerve of the Xenopus laevis: the localized transient heat block.

    PubMed

    Mou, Zongxia; Triantis, Iasonas F; Woods, Virginia M; Toumazou, Christofer; Nikolic, Konstantin

    2012-06-01

    The electrical behavior of the Xenopus laevis nerve fibers was studied when combined electrical (cuff electrodes) and optical (infrared laser, low power sub-5 mW) stimulations are applied. Assuming that the main effect of the laser irradiation on the nerve tissue is the localized temperature increase, this paper analyzes and gives new insights into the function of the combined thermoelectric stimulation on both excitation and blocking of the nerve action potentials (AP). The calculations involve a finite-element model (COMSOL) to represent the electrical properties of the nerve and cuff. Electric-field distribution along the nerve was computed for the given stimulation current profile and imported into a NEURON model, which was built to simulate the electrical behavior of myelinated nerve fiber under extracellular stimulation. The main result of this study of combined thermoelectric stimulation showed that local temperature increase, for the given electric field, can create a transient block of both the generation and propagation of the APs. Some preliminary experimental data in support of this conclusion are also shown.

  1. The background rate of false positives: Combining simulations of gravitational wave events with an unsupervised algorithm for transient identification in crowded image-subtracted data

    NASA Astrophysics Data System (ADS)

    Ackley, Kendall; Eikenberry, Stephen; Klimenko, Sergey; LIGO Collaboration

    2016-03-01

    We are now entering the era of multimessenger gravitational wave (GW) astronomy with the completion of the first observing run of Advanced LIGO. Multiwavelength electromagnetic (EM) emission is expected to accompany gravitational radiation from compact object binary mergers, such as those between neutron stars and stellar-mass black holes, where Advanced LIGO is most sensitive to their detection. Attempting to perform EM follow-up over the 10-100s deg2 error regions will be faced with many challenges, including the identification and removal of O (105) false positive transients that appear as a commotion of background events and as image artifacts in crowded image-subtracted fields. We present an update to our automated unsupervised algorithm including how our pipeline uses the existing coherent WaveBurst pipeline in an attempt to develop optimized EM follow-up schema. Our end-to-end pipeline combines simulated GW events with actual observational data from a number of ground-based optical observatories, including PTF, ROTSE, and DECam. Our performance is reported both in terms of the number of coincident false positives as well as the efficiency of recovery.

  2. Transient simulation of coolant peak temperature due to prolonged fan and/or water pump operation after the vehicle is keyed-off

    NASA Astrophysics Data System (ADS)

    Pang, Suh Chyn; Masjuki, Haji Hassan; Kalam, Md. Abul; Hazrat, Md. Ali

    2014-01-01

    Automotive designers should design a robust engine cooling system which works well in both normal and severe driving conditions. When vehicles are keyed-off suddenly after some distance of hill-climbing driving, the coolant temperature tends to increase drastically. This is because heat soak in the engine could not be transferred away in a timely manner, as both the water pump and cooling fan stop working after the vehicle is keyed-off. In this research, we aimed to visualize the coolant temperature trend over time before and after the vehicles were keyed-off. In order to prevent coolant temperature from exceeding its boiling point and jeopardizing engine life, a numerical model was further tested with prolonged fan and/or water pump operation after keying-off. One dimensional thermal-fluid simulation was exploited to model the vehicle's cooling system. The behaviour of engine heat, air flow, and coolant flow over time were varied to observe the corresponding transient coolant temperatures. The robustness of this model was proven by validation with industry field test data. The numerical results provided sensible insights into the proposed solution. In short, prolonging fan operation for 500 s and prolonging both fan and water pump operation for 300 s could reduce coolant peak temperature efficiently. The physical implementation plan and benefits yielded from implementation of the electrical fan and electrical water pump are discussed.

  3. Do we really need a large number of particles to simulate bimolecular reactive transport with random walk methods? A kernel density estimation approach

    NASA Astrophysics Data System (ADS)

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

    2015-12-01

    Random walk particle tracking methods are a computationally efficient family of methods to solve reactive transport problems. While the number of particles in most realistic applications is in the order of 106-109, the number of reactive molecules even in diluted systems might be in the order of fractions of the Avogadro number. Thus, each particle actually represents a group of potentially reactive molecules. The use of a low number of particles may result not only in loss of accuracy, but also may lead to an improper reproduction of the mixing process, limited by diffusion. Recent works have used this effect as a proxy to model incomplete mixing in porous media. In this work, we propose using a Kernel Density Estimation (KDE) of the concentrations that allows getting the expected results for a well-mixed solution with a limited number of particles. The idea consists of treating each particle as a sample drawn from the pool of molecules that it represents; this way, the actual location of a tracked particle is seen as a sample drawn from the density function of the location of molecules represented by that given particle, rigorously represented by a kernel density function. The probability of reaction can be obtained by combining the kernels associated to two potentially reactive particles. We demonstrate that the observed deviation in the reaction vs time curves in numerical experiments reported in the literature could be attributed to the statistical method used to reconstruct concentrations (fixed particle support) from discrete particle distributions, and not to the occurrence of true incomplete mixing. We further explore the evolution of the kernel size with time, linking it to the diffusion process. Our results show that KDEs are powerful tools to improve computational efficiency and robustness in reactive transport simulations, and indicates that incomplete mixing in diluted systems should be modeled based on alternative mechanistic models and not on a

  4. Reactivity of San Andres dolomite

    SciTech Connect

    Anderson, M.S. )

    1991-05-01

    The San Andres formation is routinely stimulated with acid. Although numerous acidizing simulators are available to aid in treatment optimization, existing reactivity data were generated with quarried rock rather than formation samples. This paper presents reactivity data for five San Andres dolomite samples. These data can be used in most fracture-acidizing-design simulators to allow more accurate simulation of the acidizing process.

  5. Plant data comparisons for Comanche Peak 50% load rejection transient

    SciTech Connect

    Boatwright, W.J.; Choe, W.G.; Hiltbrand, D.W.; Devore, C.V.

    1994-12-31

    The RETRAN-02 codes is used for the transient and accident analysis. Benchmarks have been performed in order to qualify the Comanche Pear Steam electric station (CPSES) RETRAN-02 model, particularly the protection and control systems , reactivity feedback, noding, and primary-to-secondary heat transfer modeling. The 50% load rejection test was performed as part of the initial start-up test sequence for CPSES-1. The results of this analysis demonstrate that the RETRAN-02 model of CPSES-1 allows for quite good predictions of (1) the primary-to-secondary heat transfer rate; (2) the core power response, including the reactivity feedback effects due to changes in moderator and fuel temperatures and control rod position; and (3) the rod control model, which correctly simulates actual plant response in which the control rods are inserted and withdrawn in response to temperature and power error signals.

  6. Future Transient Testing of Advanced Fuels

    SciTech Connect

    Jon Carmack

    2009-09-01

    The transient in-reactor fuels testing workshop was held on May 4–5, 2009 at Idaho National Laboratory. The purpose of this meeting was to provide a forum where technical experts in transient testing of nuclear fuels could meet directly with technical instrumentation experts and nuclear fuel modeling and simulation experts to discuss needed advancements in transient testing to support a basic understanding of nuclear fuel behavior under off-normal conditions. The workshop was attended by representatives from Commissariat à l'Énergie Atomique CEA, Japanese Atomic Energy Agency (JAEA), Department of Energy (DOE), AREVA, General Electric – Global Nuclear Fuels (GE-GNF), Westinghouse, Electric Power Research Institute (EPRI), universities, and several DOE national laboratories. Transient testing of fuels and materials generates information required for advanced fuels in future nuclear power plants. Future nuclear power plants will rely heavily on advanced computer modeling and simulation that describes fuel behavior under off-normal conditions. TREAT is an ideal facility for this testing because of its flexibility, proven operation and material condition. The opportunity exists to develop advanced instrumentation and data collection that can support modeling and simulation needs much better than was possible in the past. In order to take advantage of these opportunities, test programs must be carefully designed to yield basic information to support modeling before conducting integral performance tests. An early start of TREAT and operation at low power would provide significant dividends in training, development of instrumentation, and checkout of reactor systems. Early start of TREAT (2015) is needed to support the requirements of potential users of TREAT and include the testing of full length fuel irradiated in the FFTF reactor. The capabilities provided by TREAT are needed for the development of nuclear power and the following benefits will be realized by the

  7. A Holocene East Asian winter monsoon record at the southern edge of the Gobi Desert and its comparison with a transient simulation

    NASA Astrophysics Data System (ADS)

    Li, Yu; Morrill, Carrie

    2015-09-01

    The East Asian winter monsoon (EAWM) exhibits significant variability on intraseasonal, interannual, and interdecadal time scales and the variability can be extended to Holocene centennial and millennial scales. Previous Holocene EAWM proxy data records, which were mostly located in Central, Eastern and Southern China, did not show a consistent Holocene EAWM history. Therefore, it is difficult to provide insights into mechanisms of the long-term winter monsoon variability on the basis of the records. Eolian sediments at the southern edge of the Gobi Desert, Western China, are sensitive to the EAWM changes and less affected by the East Asian summer monsoon due to an obstruction of the Qinghai-Tibet Plateau. This paper presents a comparison between a well-dated Holocene EAWM record and coupled climate model simulations, so as to explore physical processes and influencing factors of the Holocene EAWM. Sediment samples from two Holocene eolian sedimentary sections [Huangyanghe (a) and Huangyanghe (b)] were acquired at the southern edge of the Gobi Desert. Chronologies were established based on twenty bulk organic matter AMS 14C ages and five pollen concentrates AMS 14C ages. Proxy data, including grain-size, total organic carbon, magnetic susceptibility and carbonate content were obtained from the two eolian sections. The grain-size standard deviation model was applied to determine components sensitive to variability of the Holocene EAWM. After a comparison of environmentally-sensitive grain-size components and proxy data, the 20-200 μm component at the Huangyanghe (a) and the 20-159 μm component at the Huangyanghe (b) section were selected as indicators of the Holocene EAWM, which show a strong early Holocene winter monsoon and a decline of the winter monsoon since the mid-Holocene. We also present equilibrium and transient simulations of the climate evolution for the Holocene using a state-of-art coupled climate model: the Community Climate System Model version 3

  8. A numerical comparison with an exact solution for the transient response of a cylinder immersed in a fluid. [computer simulated underwater tests to determine transient response of a submerged cylindrical shell

    NASA Technical Reports Server (NTRS)

    Giltrud, M. E.; Lucas, D. S.

    1979-01-01

    The transient response of an elastic cylindrical shell immersed in an acoustic media that is engulfed by a plane wave is determined numerically. The method applies to the USA-STAGS code which utilizes the finite element method for the structural analysis and the doubly asymptotic approximation for the fluid-structure interaction. The calculations are compared to an exact analysis for two separate loading cases: a plane step wave and an exponentially decaying plane wave.

  9. Selective removal and recovery of Black B reactive dye from simulated textile wastewater using the supported liquid membrane process.

    PubMed

    Harruddin, Norlisa; Othman, Norasikin; Ee Sin, Andeline Lim; Raja Sulaiman, Raja Norimie

    2015-01-01

    Effluent containing colour/dyes, especially reactive dyes, becomes a great concern of wastewater treatment because it is toxic to human life and aquatic life. In this study, reactive dye of Black B was separated using the supported liquid membrane process. Commercial polypropylene membrane was used as a support of the kerosene-tridodecylamine liquid membrane. Several parameters were tested and the result showed that almost 100% of 70 ppm Black B was removed and 99% of 70 ppm Black B was recovered at pH 2 of the feed phase containing 0.00001 M Na2SiO3, flow rate of 150 ml/min and 0.2 M NaOH. The membrane support also remained stable for up to 36 hours under an optimum condition.

  10. Simulation of B Cell Affinity Maturation Explains Enhanced Antibody Cross-Reactivity Induced by the Polyvalent Malaria Vaccine AMA1

    DTIC Science & Technology

    2014-07-01

    subject to a penalty for failing to comply with a collection of information if it does not display a currently valid OMB control number. 1. REPORT DATE...Enhanced Antibody Cross-Reactivity Induced by the Polyvalent Malaria Vaccine AMA1 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER 6...Induced by the Polyvalent Malaria Vaccine AMA1 Sidhartha Chaudhury, Jaques Reifman, and Anders Wallqvist Polyvalent vaccines use a mixture of Ags

  11. Vibrational spectroscopic analysis of cyanopyrazine-2-carboxamide derivatives and investigation of their reactive properties by DFT calculations and molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Beegum, Shargina; Mary, Y. Sheena; Varghese, Hema Tresa; Panicker, C. Yohannan; Armaković, Stevan; Armaković, Sanja J.; Zitko, Jan; Dolezal, Martin; Van Alsenoy, C.

    2017-03-01

    Using density functional theory technique in the B3LYP approximation and cc-pVDZ (5D, 7F) basis set, the molecular structural parameters and vibrational wave numbers of two cyanopyrazine-2-carboxamide derivatives have been investigated. On the basis of potential energy distribution detailed vibrational assignments of observed FT-IR and FT-Raman bands have been proposed. Using molecular electrostatic potential map relative reactivities towards electrophilic and nucleophilic attack are predicted. The first and second hyperpolarizabilities are calculated and the first hyperpolarizability of the title compounds are greater than that of the standard NLO material urea. Molecular studies reveal that the predicted binding affinities of the best poses were -8.7 kcal/mol for BACPC, -9.0 kcal/mol for CBACPC, and -8.8 kcal/mol for the original inhibitor. Efforts were made in order to investigate local reactivity properties of title compounds as well. In order to do so we have calculated average local ionization energy (ALIE) surfaces, Fukui functions, bond dissociation energies (BDE) (within the framework of DFT calculations) and radial distribution functions (RDF) (within the molecular dynamics simulations). ALIE surfaces and Fukui functions gave us initial information on the site reactivity towards electrophilic and nucleophilic attacks. BDE indicated locations that might be prone to autoxidation mechanism, while RDF indicated which atoms of title molecules are having pronounced interactions with water.

  12. Reactive molecular dynamics simulations of oxygen species in a liquid water layer of interest for plasma medicine

    NASA Astrophysics Data System (ADS)

    Yusupov, M.; Neyts, E. C.; Simon, P.; Berdiyorov, G.; Snoeckx, R.; van Duin, A. C. T.; Bogaerts, A.

    2014-01-01

    The application of atmospheric pressure plasmas in medicine is increasingly gaining attention in recent years, although very little is currently known about the plasma-induced processes occurring on the surface of living organisms. It is known that most bio-organisms, including bacteria, are coated by a liquid film surrounding them, and there might be many interactions between plasma species and the liquid layer before the plasma species reach the surface of the bio-organisms. Therefore, it is essential to study the behaviour of the reactive species in a liquid film, in order to determine whether these species can travel through this layer and reach the biomolecules, or whether new species are formed along the way. In this work, we investigate the interaction of reactive oxygen species (i.e. O, OH, HO2 and H2O2) with water, which is assumed as a simple model system for the liquid layer surrounding biomolecules. Our computational investigations show that OH, HO2 and H2O2 can travel deep into the liquid layer and are hence in principle able to reach the bio-organism. Furthermore, O, OH and HO2 radicals react with water molecules through hydrogen-abstraction reactions, whereas no H-abstraction reaction takes place in the case of H2O2. This study is important to gain insight into the fundamental operating mechanisms in plasma medicine, in general, and the interaction mechanisms of plasma species with a liquid film, in particular.

  13. Numerical simulation of the generation of reactive oxygen and nitrogen species (RONS) in water by atmospheric-pressure plasmas and their effects on Escherichia coli (E. coli)

    NASA Astrophysics Data System (ADS)

    Ikuse, Kazumasa; Hamaguchi, Satoshi

    2016-09-01

    We have used two types of numerical simulations to examine biological effects of reactive oxygen and nitrogen species (RONS) generated in water by an atmospheric-pressure plasma (APP) that irradiates the water surface. One is numerical simulation for the generation and transport of RONS in water based on the reaction-diffusion-advection equations coupled with Poisson equation. The rate constants, mobilities, and diffusion coefficients used in the equations are obtained from the literature. The gaseous species are given as boundary conditions and time evolution of the concentrations of chemical species in pure water is solved numerically as functions of the depth in one dimension. Although it is not clear how living organisms respond to such exogenous RONS, we also use numerical simulation for metabolic reactions of Escherichia coli (E. coli) and examine possible effects of such RONS on an in-silico model organism. The computation model is based on the flux balance analysis (FBA), where the fluxes of the metabolites in a biological system are evaluated in steady state, i.e., under the assumption that the fluxes do not change in time. The fluxes are determined with liner programming to maximize the growth rate of the bacteria under the given conditions. Although FBA cannot be directly applied to dynamical responses of metabolic reactions, the simulation still gives insight into the biological reactions to exogenous chemical species generated by an APP. Partially supported by JSPS Grants-in-Aid for Scientific Research.

  14. Non-equilibrium molecular dynamics simulations of the transient Ludwig-Soret effect in a binary Lennard-Jones/spline mixture.

    PubMed

    Hafskjold, Bjørn

    2017-01-01

    A binary isotope mixture of Lennard-Jones/spline particles at equilibrium was perturbed by a sudden change in the system's boundary temperatures. The system's response was determined by non-equilibrium molecular dynamics (NEMD). Three transient processes were studied: 1) The propagation of a pressure (shock) wave, 2) heat diffusivity and conduction, and 3) thermal diffusion (the Ludwig-Soret effect). These three processes occur at different time scales, which makes it possible to separate them in one single NEMD run. The system was studied in liquid, supercritical, and dense gas states with various forms and strengths of the thermal perturbation. The results show that heat was initially transported by two separate mechanisms: 1) heat diffusion as described by the transient heat equation and 2) as a consequence of a pressure wave. The pressure wave travelled faster than the speed of sound, generating a shock wave in the system. Local equilibrium was found in the transient phase, even with very strong perturbations and in the shock front. Although the mass separation due to the Ludwig-Soret effect developed much slower than the pressure and temperature fields in the system at large, it was found that the Soret coefficient could be accurately determined from the initial phase of the transient and close to the heat source. This opens the possibility of a new way to analyse results from transient experiments and thereby minimize effects of gravity and convection due to buoyancy.

  15. Mineralization of reactive azo dyes present in simulated textile waste water using down flow microaerophilic fixed film bioreactor.

    PubMed

    Balapure, Kshama; Bhatt, Nikhil; Madamwar, Datta

    2015-01-01

    The present research emphasizes on degradation of azo dyes from simulated textile wastewater using down flow microaerophilic fixed film reactor. Degradation of simulated textile wastewater (COD 7200mg/L and dye concentration 300mg/L) was studied in a microaerophilic fixed film reactor using pumice stone as a support material under varying hydraulic retention time (HRT) and organic loading rate (OLR). The intense metabolic activity of the inoculated bacterial consortium in the reactor led to 97.5% COD reduction and 99.5% decolorization of simulated wastewater operated under OLR of 7.2kgCODm(3)/d and 24h of HRT. FTIR, (1)H NMR and GC-MS studies revealed the formation of lower molecular weight aliphatic compounds under 24h of HRT, leading to complete mineralization of simulated wastewater. The detection of oxido-reductive enzyme activities suggested the enzymatic reduction of azo bonds prior to mineralization. Toxicity studies indicated that microbial treatment favors detoxification of simulated wastewater.

  16. A fully-coupled flow-reactive-transport formulation based on element conservation, with application to CO2 storage simulations

    NASA Astrophysics Data System (ADS)

    Fan, Yaqing; Durlofsky, Louis J.; Tchelepi, Hamdi A.

    2012-06-01

    A numerical simulation framework for coupled multiphase flow, multicomponent transport and geochemical reactions in porous media is presented. The approach is an element-based formulation that combines the compositional modeling capabilities used in oil reservoir simulation with the treatment of chemical reactions used in groundwater modeling. The procedure employs a conservative finite-volume method with a fully-implicit treatment in time in order to preserve the nonlinear coupling of flow, transport, reactions, and mass transfer across phases. Phase behavior is described using cubic equations of state. In this framework, all the governing equations and associated constraints are cast in discrete residual form, such that any variable, or coefficient, can depend on any other variable in the problem. Prior to linearization, which is applied to construct the Jacobian matrix, no algebraic or analytic manipulation need be performed to reduce the nonlinear sets of equations and unknowns. Once the complete Jacobian matrix is assembled, a series of algebraic reductions (Schur complements), of the type used in compositional reservoir simulation, are performed to reduce the number of discrete equations that must be solved simultaneously. A GMRES solution strategy with CPR (Constrained Pressure Residual) preconditioning is applied to solve the reduced linear system. We demonstrate the formulation using two CO2 sequestration problems, one of which involves chemical reactions. The simulations demonstrate the efficiency and applicability of the overall procedure for modeling the long-term fate of sequestered CO2.

  17. Transient changes in the pattern of food intake following a simulated time-zone transition to the east across eight time zones.

    PubMed

    Waterhouse, Jim; Kao, Shaoyuan; Edwards, Benjamin; Weinert, Dietmar; Atkinson, Greg; Reilly, Thomas

    2005-01-01

    most when appetite before the meal, enjoyment during it, and satiety afterward were considered. However, evidence suggested that the degree to which larger hot meals were preferred to cold meals was significantly less marked after the time-zone transition. On control days, sleep was unbroken; whereas, after the time-zone transition, all subjects woke on at least one of the 3 nights studied. During the first post-shift night, about half of the subjects ate a meal, the reason given being that they were "hungry." On those occasions when subjects woke but did not eat a meal, the reason cited was because they "could not be bothered" as frequently as because they were "not hungry.". A simulated time-zone transition is associated with significant changes to the incidence of indigestion, pattern of food intake, and subjective responses to food. However, these changes are generally transient and are only weakly linked to the sensation of jet lag.

  18. Influence Of Low Boron Core Design On PWR Transient Behavior

    SciTech Connect

    Aleksandrov Papukchiev, Angel; Yubo Liu; Schaefer, Anselm

    2006-07-01

    In conventional pressurized water reactor (PWR) designs, the concentration of boron in primary coolant is limited by the requirement of having a negative moderator density coefficient. As high boron concentrations have significant impact on reactivity feedback properties, design changes to reduce boron concentration in the reactor coolant are of general interest in view of improving PWR inherent safety. In the framework of an investigation into the feasibility of low boron design, a PWR core configuration based on fuel with higher gadolinium (Gd) content has been developed which permits to reduce the natural boron concentration at begin of cycle (BOC) by approx. 50% compared to current German PWR technology. For the assessment of the potential safety advantages, a Loss-of-Feedwater Anticipated Transient Without Scram (ATWS LOFW) has been simulated with the system code ATHLET for two PWR core designs: a low boron design and a standard core design. The most significant difference in the transient performance of both designs is the total primary fluid mass released through the pressurizer (PRZ) valves. It is reduced by a factor of four for the low boron reactor, indicating its improved density reactivity feedback. (authors)

  19. High-Temperature and High-Pressure Pyrolysis of Hexadecane: Molecular Dynamic Simulation Based on Reactive Force Field (ReaxFF).

    PubMed

    Chen, Zhuojun; Sun, Weizhen; Zhao, Ling

    2017-03-07

    As important products of heavy oil pyrolysis, heavier components such as gasoline and diesel supply the vast majority of energy demand through combustion, and lighter components such as ethylene and propylene are the main sources of industrial chemicals and plastic products. In this work, pyrolysis of hexadecane, as the model compound, was studied by reactive force field (ReaxFF) molecular simulation at high temperatures and high pressures. It was confirmed by unimolecular simulations that there exist eight different initial mechanisms all starting with C-C bond dissociation. The biradical mechanism was verified, through which the pyrolysis process can be accomplished within a shorter time. The enthalpy of reaction was calculated by the QM method, which was well consistent with ReaxFF calculation results. Multimolecular simulations showed that there is a strong dependency relationship between products distribution and temperature, as well as that between reaction rates and temperature. The optimal condition for ethylene formation in our work is 11.6 MPa and 2000 K, whereas it is best for hydrogen formation at conditions of 11.6 MPa and 3500 K. Kinetic analysis was performed with the activation energy of 113.03 kJ/mol and pre-exponential factor of 4.55 × 10(12), and it is in good agreement with previous work.

  20. Transient thermoregulatory model with graphics output

    NASA Technical Reports Server (NTRS)

    Grounds, D. J.

    1974-01-01

    A user's guide is presented for the transient version of the thermoregulatory model. The model is designed to simulate the transient response of the human thermoregulatory system to thermal inputs. The model consists of 41 compartments over which the terms of the heat balance are computed. The control mechanisms which are identified are sweating, vaso-constriction and vasodilation.

  1. Response curves for phosphorus plume lengths from reactive-solute-transport simulations of onland disposal of wastewater in noncarbonate sand and gravel aquifers

    USGS Publications Warehouse

    Colman, John A.

    2005-01-01

    Surface-water resources in Massachusetts often are affected by eutrophication, excessive plant growth, which has resulted in impaired use for a majority of the freshwater ponds and lakes and a substantial number of river-miles in the State. Because supply of phosphorus usually is limiting to plant growth in freshwater systems, control of phosphorus input to surface waters is critical to solving the impairment problem. Wastewater is a substantial source of phosphorus for surface water, and removal of phosphorus before disposal may be necessary. Wastewater disposed onland by infiltration loses phosphorus from the dissolved phase during transport through the subsurface and may be an effective disposal method; quantification of the phosphorus loss can be simulated to determine disposal feasibility. In 2003, the U.S. Geological Survey, in cooperation with the Massachusetts Department of Environmental Protection, initiated a project to simulate distance of phosphorus transport in the subsurface for plausible conditions of onland wastewater disposal and subsurface properties. A coupled one-dimensional unsaturated-zone and three-dimensional saturated-zone reactive-solute-transport model (PHAST) was used to simulate lengths of phosphorus plumes. Knowledge of phosphorus plume length could facilitate estimates of setback distances for wastewater-infiltration sites from surface water that would be sufficient to protect the surface water from eutrophication caused by phosphorus transport through the subsurface and ultimate discharge to surface water. The reactive-solute-transport model PHAST was used to simulate ground-water flow, solute transport, equilibrium chemistry for dissolved and sorbed species, and kinetic regulation of organic carbon decomposition and phosphate mineral formation. The phosphorus plume length was defined for the simulations as the maximum extent of the contour for the 0.015 milligram-per-liter concentration of dissolved phosphorus downgradient from the

  2. The 'reactive

    NASA Astrophysics Data System (ADS)

    Battista Piccardo, Giovanni; Guarnieri, Luisa

    2010-05-01

    proportions (in range 2-10% vol. modal content) in the same peridotite body. Notwithstanding this strong Cpx modal variation, the Cpx C1-normalized REE patterns are closely similar, at the scale of the same massif. Cpx does not show progressive trace element depletion/fractionation concordantly with progressive decrease of the Cpx content, as expected during progressive partial melting. Cpx shows both: 1) sinusoidal patterns enriched in the L-MREE and depleted in the HREE, and 2) strongly LREE fractionated patterns, almost flat in the MREE-HREE region. Type-1 Cpx sinusoidal REE patterns are consistent with trace element equilibration with melts which record transient geochemical gradients formed during melt-peridotite interaction under long time-integrated melt-rock ratios. Type-2 Cpx fractionated REE patterns are closely similar to those of Cpx that attained trace element equilibration with fractional melts with MORB affinity. The fractionated and sinusoidal Cpx REE patterns indicate that the depleted peridotites underwent melt-peridotite interaction under open system melt migration, both at high melt/rock ratios and long time-integrated melt-rock ratios. The compositional characteristics of the percolating melts in equilibrium with Cpx, assuming that mantle Cpx and percolating liquids attained trace element equilibration during melt-peridotite interaction, are quite similar to those of liquids produced by 4-7% fractional melting of a Sp-facies DM asthenospheric mantle source. In summary, the micro-structural features and the compositional characteristics indicate that their petrogenetic process is represented by melt/peridotite interaction via reactive diffuse porous flow percolation. They are closely similar to the Huinan harzburgite xenoliths (Xu et al., 2003) that show a secondary recrystallized texture and compositions that deviate from the partial melting trend of residual peridotites. They are considered "reactive" harzburgites likely resulted from basaltic melt

  3. Application of Simulated Reactivity Feedback in Nonnuclear Testing of a Direct-Drive Gas-Cooled Reactor

    NASA Technical Reports Server (NTRS)

    Bragg-Sitton, S. M.; Webster, K. L.

    2007-01-01

    Nonnuclear testing can be a valuable tool in the development of an in-space nuclear power or propulsion system. In a nonnuclear test facility, electric heaters are used to simulate heat from nuclear fuel. Standard testing allows one to fully assess thermal, heat transfer, and stress related attributes of a given system but fails to demonstrate the dynamic response that would be present in an integrated, fueled reactor system. The integration of thermal hydraulic hardware tests with simulated neutronic response provides a bridge between electrically heated testing and full nuclear testing. By implementing a neutronic response model to simulate the dynamic response that would be expected in a fueled reactor system, one can better understand system integration issues, characterize integrated system response times and response and response characteristics, and assess potential design improvements with a relatively small fiscal investment. Initial system dynamic response testing was demonstrated on the integrated SAFE 100a heat pipe cooled, electrically heated reactor and heat exchanger hardware. This Technical Memorandum discusses the status of the planned dynamic test methodology for implementation in the direct-drive gas-cooled reactor testing and assesses the additional instrumentation needed to implement high-fidelity dynamic testing.

  4. CO2 leakage impacts on shallow groundwater. Field-scale reactive-transport simulations informed by observations at a natural analog site

    SciTech Connect

    Keating, Elizabeth H.; Hakala, J. Alexandra; Viswanathan, Hari; Carey, J. William; Pawar, Rajesh; Guthrie, George D.; Fessenden-Rahn, Julianna

    2013-03-01

    It is challenging to predict the degree to which shallow groundwater might be affected by leaks from a CO2 sequestration reservoir, particularly over long time scales and large spatial scales. In this study observations at a CO2 enriched shallow aquifer natural analog were used to develop a predictive model which is then used to simulate leakage scenarios. This natural analog provides the opportunity to make direct field observations of groundwater chemistry in the presence of elevated CO2, to collect aquifer samples and expose them to CO2 under controlled conditions in the laboratory, and to test the ability of multiphase reactive transport models to reproduce measured geochemical trends at the field-scale. The field observations suggest that brackish water entrained with the upwelling CO2 are a more significant source of trace metals than in situ mobilization of metals due to exposure to CO2. The study focuses on a single trace metal of concern at this site: U. Experimental results indicate that cation exchange/adsorption and dissolution/precipitation of calcite containing trace amounts of U are important reactions controlling U in groundwater at this site, and that the amount of U associated with calcite is fairly well constrained. Simulations incorporating these results into a 3-D multi-phase reactive transport model are able to reproduce the measured ranges and trends between pH, pCO2, Ca, total C, U and Cl-at the field site. Although the true fluxes at the natural analog site are unknown, the cumulative CO2 flux inferred from these simulations are approximately equivalent to 37.8E-3 MT, approximately corresponding to a .001% leak rate for injection at a large (750 MW) power plant. The leakage scenario simulations suggest that if the leak only persists for a short time the volume of aquifer contaminated by CO2-induced mobilization of U will be

  5. FRINK - A Code to Evaluate Space Reactor Transients

    SciTech Connect

    Poston, David I.; Marcille, Thomas F.; Dixon, David D.; Amiri, Benjamin W.

    2007-01-30

    One of the biggest needs for space reactor design and development is detailed system modeling. Most proposed space fission systems are very different from previously operated fission power systems, and extensive testing and modeling will be required to demonstrate integrated system performance. There are also some aspects of space reactors that make them unique from most terrestrial application, and require different modeling approaches. The Fission Reactor Integrated Nuclear Kinetics (FRINK) code was developed to evaluate simplified space reactor transients (note: the term ''space reactor'' inherently includes planetary and lunar surface reactors). FRINK is an integrated point kinetic/thermal-hydraulic transient analysis FORTRAN code - ''integrated'' refers to the simultaneous solution of the thermal and neutronic equations. In its current state FRINK is a very simple system model, perhaps better referred to as a reactor model. The ''system'' only extends to the primary loop power removal boundary condition; however this allows the simulation of simplified transients (e.g. loss of primary heat sink, loss of flow, large reactivity insertion, etc.), which are most important in bounding early system conceptual design. FRINK could then be added to a complete system model later in the design and development process as system design matures.

  6. A comparison of a GCM simulation of the seasonal cycle of the atmosphere with observation. I - Mean fields and the annual harmonic. II - Stationary waves and transient fluctuations. [general circulation model

    NASA Technical Reports Server (NTRS)

    Straus, David M.; Shukla, J.

    1988-01-01

    The seasonal cycle of a GCM is analyzed in terms of the behavior of the monthly and seasonal mean fields and the structure of the annual harmonic. The GCM is found to be successful in simulating the Northern Hemisphere sea-level pressure and 200-mb heights over eastern continents and oceans and in the entire Southern Hemisphere. Problems in the simulation include an anomalously deep Aleutian low and low values of the height over Europe in winter. The GCM fails to show the observed amplitude of the annual harmonic in 200-mb temperature over Antarctica. In the second section, the seasonal dependence of the stationary and transient eddies of the GCM are presented for a two-year annual cycle. The accuracy of the wave and eddy simulations is analyzed.

  7. Enhanced Severe Transient Analysis for Prevention Technical Program Plan

    SciTech Connect

    Gougar, Hans

    2014-09-01

    This document outlines the development of a high fidelity, best estimate nuclear power plant severe transient simulation capability that will complement or enhance the integral system codes historically used for licensing and analysis of severe accidents. As with other tools in the Risk Informed Safety Margin Characterization (RISMC) Toolkit, the ultimate user of Enhanced Severe Transient Analysis and Prevention (ESTAP) capability is the plant decision-maker; the deliverable to that customer is a modern, simulation-based safety analysis capability, applicable to a much broader class of safety issues than is traditional Light Water Reactor (LWR) licensing analysis. Currently, the RISMC pathway’s major emphasis is placed on developing RELAP-7, a next-generation safety analysis code, and on showing how to use RELAP-7 to analyze margin from a modern point of view: that is, by characterizing margin in terms of the probabilistic spectra of the “loads” applied to systems, structures, and components (SSCs), and the “capacity” of those SSCs to resist those loads without failing. The first objective of the ESTAP task, and the focus of one task of this effort, is to augment RELAP-7 analyses with user-selected multi-dimensional, multi-phase models of specific plant components to simulate complex phenomena that may lead to, or exacerbate, severe transients and core damage. Such phenomena include: coolant crossflow between PWR assemblies during a severe reactivity transient, stratified single or two-phase coolant flow in primary coolant piping, inhomogeneous mixing of emergency coolant water or boric acid with hot primary coolant, and water hammer. These are well-documented phenomena associated with plant transients but that are generally not captured in system codes. They are, however, generally limited to specific components, structures, and operating conditions. The second ESTAP task is to similarly augment a severe (post-core damage) accident integral analyses code

  8. Inverse Reactive Transport Simulator (Inverts): An Inverse Model for Contaminant Transport with Nonlinear Adsorption and Source Terms

    SciTech Connect

    McGrail, B. Peter

    2001-10-31

    A numerically based simulator was developed to assist in the interpretation of complex laboratory experiments examining transport processes of chemical and biological contaminants subject to nonlinear adsorption and/or source terms. The inversion is performed with any of three nonlinear regression methods, Marquardt-Levenberg, conjugate gradient, or quasi-Newton. The governing equations for the problem are solved by the method of finite-differences including any combination of three boundary conditions: (1) Dirichlet, (2) Neumann, and (3) Cauchy. The dispersive terms in the transport equations were solved using the second-order accurate in time and space Crank-Nicolson scheme, while the advective terms were handled using a third-order in time and space, total variation diminishing (TVD) scheme that damps spurious oscillations around sharp concentration fronts. The numerical algorithms were implemented in the computer code INVERTS, which runs on any standard personal computer. Apart from a comprehensive set of test problems, INVERTS was also used to model the elution of a nonradioactive tracer, {sup 185}Re, in a pressurized unsaturated flow (PUF) experiment with a simulated waste glass for low-activity waste immobilization. Interpretation of the elution profile was best described with a nonlinear kinetic model for adsorption.

  9. OS3D/GIMRT software for modeling multicomponent-multidimensional reactive transport

    SciTech Connect

    CI Steefel; SB Yabusaki

    2000-05-17

    OS3D/GIMRT is a numerical software package for simulating multicomponent reactive transport in porous media. The package consists of two principal components: (1) the code OS3D (Operator Splitting 3-Dimensional Reactive Transport) which simulates reactive transport by either splitting the reaction and transport steps in time, i.e., the classic time or operator splitting approach, or by iterating sequentially between reactions and transport, and (2) the code GIMRT (Global Implicit Multicomponent Reactive Transport) which treats up to two dimensional reactive transport with a one step or global implicit approach. Although the two codes do not yet have totally identical capabilities, they can be run from the same input file, allowing comparisons to be made between the two approaches in many cases. The advantages and disadvantages of the two approaches are discussed more fully below, but in general OS3D is designed for simulation of transient concentration fronts, particularly under high Peclet number transport conditions, because of its use of a total variation diminishing or TVD transport algorithm. GIMRT is suited for simulating water-rock alteration over long periods of time where the aqueous concentration field is at or close to a quasi-stationary state and the numerical transport errors are less important. Where water-rock interaction occurs over geological periods of time, GIMRT may be preferable to OS3D because of its ability to take larger time steps.

  10. ATWS Transients for the 2400 MWt Gas-Cooled Fast Reactor

    SciTech Connect

    Cheng,L.Y.; Ludewig, H.

    2007-08-05

    Reactivity transients have been analyzed with an updated RELAPS-3D (ver. 2.4.2) system model of the pin core design for the 2400MWt gas-cooled fast reactor (GCFR). Additional reactivity parameters were incorporated in the RELAP5 point-kinetics model to account for reactivity feedbacks due to axial and radial expansion of the core, fuel temperature changes (Doppler effect), and pressure changes (helium density changes). Three reactivity transients without scram were analyzed and the incidents were initiated respectively by reactivity ramp, loss of load, and depressurization. During the course of the analysis the turbine bypass model for the power conversion unit (PCU) was revised to enable a better utilization of forced flow cooling after the PCU is tripped. The analysis of the reactivity transients demonstrates the significant impact of the PCU on system pressure and core flow. Results from the modified turbine bypass model suggest a success path for the GCFR to mitigate reactivity transients without scram.

  11. Particle Tracking-Based Strategies For Simulating Transport in a Transient Groundwater Flow Field at Yucca Flat, Nevada Test Site, USA

    NASA Astrophysics Data System (ADS)

    Keating, E. H.; Srinivasan, G.; Kang, Q.; Li, C.; Dash, Z.; Kwicklis, E. M.

    2009-12-01

    Developing probabilistic-based calculations of contaminant concentrations over the next 1000 years at Yucca Flat, Nevada Test site, require tremendous computational effort in this highly complex hydrogeologic surface environment. The sources of contamination, underground nuclear tests conducted between 1951 and 1992, not only released radionuclides to the subsurface but also created abrupt, significant changes in rock properties and caused large transients in the measured hydraulic gradients. To efficiently model contaminant migration from these sources we use a particle-based approach within a transient flow field. Here, we present results using two methods; first, an explicit representation of time-varying sources using large numbers of particles introduced at source-specific rates over time, each representing a unique mass of solute. This method provides good results, but is computationally expensive since sensitivity to uncertainty in source term and transport parameters can only be explored with discrete process-model runs. The second method employs a convolution method (PLUMECALC) which can efficiently consider a large number of variations in the source terms and in certain transport parameters with a single process-model run. Implementation of this second approach required extension of the existing methodology to conditions of transient flow. We find very good comparison between the two methods on small test problems and excellent computational advantages when applying the convolution method in the NTS application

  12. GRIZZLY Model of Multi-Reactive Species Diffusion, Moisture/Heat Transfer and Alkali-Silica Reaction for Simulating Concrete Aging and Degradation

    SciTech Connect

    Huang, Hai; Spencer, Benjamin W.; Cai, Guowei

    2015-09-01

    Concrete is widely used in the construction of nuclear facilities because of its structural strength and its ability to shield radiation. The use of concrete in nuclear power plants for containment and shielding of radiation and radioactive materials has made its performance crucial for the safe operation of the facility. As such, when life extension is considered for nuclear power plants, it is critical to have accurate and reliable predictive tools to address concerns related to various aging processes of concrete structures and the capacity of structures subjected to age-related degradation. The goal of this report is to document the progress of the development and implementation of a fully coupled thermo-hydro-mechanical-chemical model in GRIZZLY code with the ultimate goal to reliably simulate and predict long-term performance and response of aged NPP concrete structures subjected to a number of aging mechanisms including external chemical attacks and volume-changing chemical reactions within concrete structures induced by alkali-silica reactions and long-term exposure to irradiation. Based on a number of survey reports of concrete aging mechanisms relevant to nuclear power plants and recommendations from researchers in concrete community, we’ve implemented three modules during FY15 in GRIZZLY code, (1) multi-species reactive diffusion model within cement materials; (2) coupled moisture and heat transfer model in concrete; and (3) anisotropic, stress-dependent, alkali-silica reaction induced swelling model. The multi-species reactive diffusion model was implemented with the objective to model aging of concrete structures subjected to aggressive external chemical attacks (e.g., chloride attack, sulfate attack, etc.). It considers multiple processes relevant to external chemical attacks such as diffusion of ions in aqueous phase within pore spaces, equilibrium chemical speciation reactions and kinetic mineral dissolution/precipitation. The moisture

  13. Monte Carlo simulations of the critical properties of a Ziff-Gulari-Barshad model of catalytic CO oxidation with long-range reactivity.

    PubMed

    Chan, C H; Rikvold, P A

    2015-01-01

    The Ziff-Gulari-Barshad (ZGB) model, a simplified description of the oxidation of carbon monoxide (CO) on a catalyst surface, is widely used to study properties of nonequilibrium phase transitions. In particular, it exhibits a nonequilibrium, discontinuous transition between a reactive and a CO poisoned phase. If one allows a nonzero rate of CO desorption (k), the line of phase transitions terminates at a critical point (k(c)). In this work, instead of restricting the CO and atomic oxygen (O) to react to form carbon dioxide (CO(2)) only when they are adsorbed in close proximity, we consider a modified model that includes an adjustable probability for adsorbed CO and O atoms located far apart on the lattice to react. We employ large-scale Monte Carlo simulations for system sizes up to 240×240 lattice sites, using the crossing of fourth-order cumulants to study the critical properties of this system. We find that the nonequilibrium critical point changes from the two-dimensional Ising universality class to the mean-field universality class upon introducing even a weak long-range reactivity mechanism. This conclusion is supported by measurements of cumulant fixed-point values, cluster percolation probabilities, correlation-length finite-size scaling properties, and the critical exponent ratio β/ν. The observed behavior is consistent with that of the equilibrium Ising ferromagnet with additional weak long-range interactions [T. Nakada, P. A. Rikvold, T. Mori, M. Nishino, and S. Miyashita, Phys. Rev. B 84, 054433 (2011)]. The large system sizes and the use of fourth-order cumulants also enable determination with improved accuracy of the critical point of the original ZGB model with CO desorption.

  14. Monte Carlo simulations of the critical properties of a Ziff-Gulari-Barshad model of catalytic CO oxidation with long-range reactivity

    NASA Astrophysics Data System (ADS)

    Chan, C. H.; Rikvold, P. A.

    2015-01-01

    The Ziff-Gulari-Barshad (ZGB) model, a simplified description of the oxidation of carbon monoxide (CO) on a catalyst surface, is widely used to study properties of nonequilibrium phase transitions. In particular, it exhibits a nonequilibrium, discontinuous transition between a reactive and a CO poisoned phase. If one allows a nonzero rate of CO desorption (k ), the line of phase transitions terminates at a critical point (kc). In this work, instead of restricting the CO and atomic oxygen (O) to react to form carbon dioxide (CO2) only when they are adsorbed in close proximity, we consider a modified model that includes an adjustable probability for adsorbed CO and O atoms located far apart on the lattice to react. We employ large-scale Monte Carlo simulations for system sizes up to 240 ×240 lattice sites, using the crossing of fourth-order cumulants to study the critical properties of this system. We find that the nonequilibrium critical point changes from the two-dimensional Ising universality class to the mean-field universality class upon introducing even a weak long-range reactivity mechanism. This conclusion is supported by measurements of cumulant fixed-point values, cluster percolation probabilities, correlation-length finite-size scaling properties, and the critical exponent ratio β /ν . The observed behavior is consistent with that of the equilibrium Ising ferromagnet with additional weak long-range interactions [T. Nakada, P. A. Rikvold, T. Mori, M. Nishino, and S. Miyashita, Phys. Rev. B 84, 054433 (2011), 10.1103/PhysRevB.84.054433]. The large system sizes and the use of fourth-order cumulants also enable determination with improved accuracy of the critical point of the original ZGB model with CO desorption.

  15. Simulations of Carbon Dioxide Storage and Methane Production from Guest Molecule Exchange of Hydrates Using Reactive Transport Modeling and Gibbs Energy Minimization

    NASA Astrophysics Data System (ADS)

    Darnell, K.; Flemings, P. B.

    2015-12-01

    We investigate guest molecule exchange of hydrates as a method for simultaneous carbon dioxide storage and methane production. We simulate N2/CO2 binary gas mixture injection into marine and terrestrial methane hydrate bearing sediments. Different compositions of the injected gas can lead to four possible outcomes: 1) Injected gas flows downstream past methane hydrate and does not alter the methane hydrate, 2) Injected gas causes complete dissociation of methane hydrate, which creates a gas mixture of methane and injected gas that flows downstream, 3) Injected gas causes complete dissociation of methane hydrate with flow of methane gas downstream and all injected gas replaces methane in the hydrate cage, 4) Injected gas causes partial dissociation of methane hydrate with some replacement of methane in the hydrate cage and downstream flow of a methane and injected gas mixture. We focus on how composition of injected gas affects the outcome of the injection process, and then determine the optimal injection mixture of N2/CO2 for carbon dioxide storage and methane production. Our simulations combine dynamic flash calculations using the Gibbs energy minimization of Ballard and Sloan (2004) with 1-d reactive transport modeling. This work provides insight into the efficiency of the guest molecule exchange process in methane hydrate systems. Our results can be directly incorporated into simulations of more complex geometries and field settings such as the Ignik Sikumi Gas Hydrate Field Trial. ReferencesBallard, A. L., and Sloan, E. D. (2004). The next generation of hydrate prediction: Part III. Gibbs energy minimization formalism. Fluid phase equilibria, 218(1), 15-31.

  16. Building Decision Trees for Characteristic Ellipsoid Method to Monitor Power System Transient Behaviors

    SciTech Connect

    Ma, Jian; Diao, Ruisheng; Makarov, Yuri V.; Etingov, Pavel V.; Zhou, Ning; Dagle, Jeffery E.

    2010-12-01

    The characteristic ellipsoid is a new method to monitor the dynamics of power systems. Decision trees (DTs) play an important role in applying the characteristic ellipsoid method to system operation and analysis. This paper presents the idea and initial results of building DTs for detecting transient dynamic events using the characteristic ellipsoid method. The objective is to determine fault types, fault locations and clearance time in the system using decision trees based on ellipsoids of system transient responses. The New England 10-machine 39-bus system is used for running dynamic simulations to generate a sufficiently large number of transient events in different system configurations. Comprehensive transient simulations considering three fault types, two fault clearance times and different fault locations were conducted in the study. Bus voltage magnitudes and monitored reactive and active power flows are recorded as the phasor measurements to calculate characteristic ellipsoids whose volume, eccentricity, center and projection of the longest axis are used as indices to build decision trees. The DT performances are tested and compared by considering different sets of PMU locations. The proposed method demonstrates that the characteristic ellipsoid method is a very efficient and promising tool to monitor power system dynamic behaviors.

  17. Carbonated hydroxyapatite starting from calcite and different orthophosphates under moderate hydrothermal conditions: Synthesis and surface reactivity in simulated body fluid

    SciTech Connect

    Pham Minh, Doan Nzihou, Ange; Sharrock, Patrick

    2014-12-15

    Highlights: • Carbonated apatite (CAP) could be easily obtained from CaCO{sub 3} and orthophosphates. • Highest CaCO{sub 3} dissolution and apatitic carbonate content were obtained with H{sub 3}PO{sub 4}. • A-B-type CAP was formed. • The synthesized CAP was thermally stable up to 1000 °C. • This CAP showed high biomineralization activity before and after thermal treatment. - Abstract: The one-step synthesis of carbonated hydroxyapatite (CAP) using calcite and different orthophosphates was investigated in a closed batch reactor. Only orthophosphoric acid could lead to the complete decomposition of calcite particles, when the reaction temperature was set at 80 °C. On the other hand, the reaction time and the dilution of the initial calcite suspension had no significant influence on the formation of the solid products. CAP was formed as the main crystalline calcium phosphate with the carbonate content in the range of 4.2–4.6 wt.%. The thermal decarbonation of the synthesized CAP started at 750 °C but it was only significant at 1000 °C under air atmosphere. This thermal decarbonation was total at 1200 °C or above. All CAP samples and products following thermal treatments were found bioactive in the test using simulated body fluid (SBF) solution.

  18. Transient tachypnea - newborn

    MedlinePlus

    TTN; Wet lungs - newborns; Retained fetal lung fluid; Transient RDS; Prolonged transition; Neonatal - transient tachypnea ... As the baby grows in the womb, the lungs make a special fluid. This fluid fills the ...

  19. Transient drainage summary report

    SciTech Connect

    1996-09-01

    This report summarizes the history of transient drainage issues on the Uranium Mill Tailings Remedial Action (UMTRA) Project. It defines and describes the UMTRA Project disposal cell transient drainage process and chronicles UMTRA Project treatment of the transient drainage phenomenon. Section 4.0 includes a conceptual cross section of each UMTRA Project disposal site and summarizes design and construction information, the ground water protection strategy, and the potential for transient drainage.

  20. CO2 leakage impacts on shallow groundwater. Field-scale reactive-transport simulations informed by observations at a natural analog site

    DOE PAGES

    Keating, Elizabeth H.; Hakala, J. Alexandra; Viswanathan, Hari; ...

    2013-03-01

    It is challenging to predict the degree to which shallow groundwater might be affected by leaks from a CO2 sequestration reservoir, particularly over long time scales and large spatial scales. In this study observations at a CO2 enriched shallow aquifer natural analog were used to develop a predictive model which is then used to simulate leakage scenarios. This natural analog provides the opportunity to make direct field observations of groundwater chemistry in the presence of elevated CO2, to collect aquifer samples and expose them to CO2 under controlled conditions in the laboratory, and to test the ability of multiphase reactivemore » transport models to reproduce measured geochemical trends at the field-scale. The field observations suggest that brackish water entrained with the upwelling CO2 are a more significant source of trace metals than in situ mobilization of metals due to exposure to CO2. The study focuses on a single trace metal of concern at this site: U. Experimental results indicate that cation exchange/adsorption and dissolution/precipitation of calcite containing trace amounts of U are important reactions controlling U in groundwater at this site, and that the amount of U associated with calcite is fairly well constrained. Simulations incorporating these results into a 3-D multi-phase reactive transport model are able to reproduce the measured ranges and trends between pH, pCO2, Ca, total C, U and Cl-at the field site. Although the true fluxes at the natural analog site are unknown, the cumulative CO2 flux inferred from these simulations are approximately equivalent to 37.8E-3 MT, approximately corresponding to a .001% leak rate for injection at a large (750 MW) power plant. The leakage scenario simulations suggest that if the leak only persists for a short time the volume of aquifer contaminated by CO2-induced mobilization of U will be relatively small, yet persistent over 100 a.« less

  1. Large eddy simulation of reactive pollutants in a deep urban street canyon: Coupling dynamics with O3-NOx-VOC chemistry.

    PubMed

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

    2017-02-12

    A large eddy simulation (LES) model coupled with O3-NOx-VOC chemistry is implemented to simulate the coupled effects of emissions, mixing and chemical pre-processing within an idealised deep (aspect ratio = 2) urban street canyon under a weak wind condition. Reactive pollutants exhibit significant spatial variations in the presence of two vertically aligned unsteady vortices formed in the canyon. Comparison of the LES results from two chemical schemes (simple NOx-O3 chemistry and a more comprehensive Reduced Chemical Scheme (RCS) chemical mechanism) shows that the concentrations of NO2 and Ox inside the street canyon are enhanced by approximately 30-40% via OH/HO2 chemistry. NO, NOx, O3, OH and HO2 are chemically consumed, while NO2 and Ox (total oxidant) are chemically produced within the canyon environment. Within-canyon pre-processing increases oxidant fluxes from the canyon to the overlying boundary layer, and this effect is greater for deeper street canyons (as found in many traditional European urban centres) than shallower (lower aspect ratio) streets. There is clear evidence of distinct behaviours for emitted chemical species and entrained chemical species, and positive (or negative) values of intensities of segregations are found between pairs of species with similar (or opposite) behaviour. The simplified two-box model underestimated NO and O3 levels, but overestimated NO2 levels for both the lower and upper canyon compared with the more realistic LES-chemistry model. This suggests that the segregation effect due to incomplete mixing reduces the chemical conversion rate of NO to NO2. This study reveals the impacts of nonlinear O3-NOx-VOC photochemical processes in the incomplete mixing environment and provides a better understanding of the pre-processing of emissions within canyons, prior to their release to the urban boundary layer, through the coupling of street canyon dynamics and chemistry.

  2. Self-enhanced catalytic activities of functionalized graphene sheets in the combustion of nitromethane: molecular dynamic simulations by molecular reactive force field.

    PubMed

    Zhang, Chaoyang; Wen, Yushi; Xue, Xianggui

    2014-08-13

    Functionalized graphene sheet (FGS) is a promising additive that enhances fuel/propellant combustion, and the determination of its mechanism has attracted much interest. In the present study, a series of molecular dynamic simulations based on a reactive force field (ReaxFF) are performed to explore the catalytic activity (CA) of FGS in the thermal decay of nitromethane (NM, CH3NO2). FGSs and pristine graphene sheets (GSs) are oxidized in hot NM liquid to increase their functionalities and subsequently show self-enhanced CAs during the decay. The CAs result from the interatomic exchanges between the functional groups on the sheets and the NM liquid, i.e., mainly between H and O atoms. CA is dependent on the density of NM, functionalities of sheets, and temperature. The GSs and FGSs that originally exhibit different functionalities tend to possess similar functionalities and consequently similar CAs as temperature increases. Other carbon materials and their oxides can accelerate combustion of other fuels/propellants similar to NM, provided that they can be dispersed and their key reaction steps in combustion are similar to NM.

  3. Spectroscopic characterization of 4-[2-(5-Ethylpyridin-2-yl)ethoxy]benzaldehyde oxime and investigation of its reactive properties by DFT calculations and molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Jalaja, K.; Mary, Y. Sheena; Panicker, C. Yohannan; Armaković, Stevan; Armaković, Sanja J.; Sagar, B. K.; Girisha, M.; Yathirajan, H. S.; Van Alsenoy, C.

    2017-01-01

    The molecular structure, vibrational wave numbers, NLO, NBO, MEP and HOMO, LUMO analysis of 4-[2-(5-Ethylpyridin-2-yl)ethoxy]benzaldehyde oxime were reported. The theoretically predicted geometrical parameters are in agreement with the XRD data. Using NBO analysis the change in the electron density in the anti-bonding orbital and stabilization energies have been calculated to give clear evidence of stabilization in the hyper-conjugation of hydrogen bonded interactions. The calculated first hyperpolarizability is 46.761 times that of the standard NLO material urea. From molecular electrostatic potential plot, phenyl ring, pyridine ring and oxygen atoms are the most electronegative regions and the hydrogen atom in the OH group is the most electropositive region. ALIE surfaces and Fukui functions have been calculated in order to obtain information related to the local reactivity properties of the title molecule. Intra-molecular non-covalent interactions have also been searched for. In order to investigate autoxidation and degradation properties we have calculated bond dissociation energies for all single acyclic bonds. To determine which atoms have the most pronounced interactions with water molecules we have conducted molecular dynamics simulations and calculated radial distribution functions. Molecular docking studies suggest that the title compound can be a lead compound for developing new anti-cancerous drug.

  4. TRACE/PARCS modelling of rips trip transients for Lungmen ABWR

    SciTech Connect

    Chang, C. Y.; Lin, H. T.; Wang, J. R.; Shih, C.

    2012-07-01

    The objectives of this study are to examine the performances of the steady-state results calculated by the Lungmen TRACE/PARCS model compared to SIMULATE-3 code, as well as to use the analytical results of the final safety analysis report (FSAR) to benchmark the Lungmen TRACE/PARCS model. In this study, three power generation methods in TRACE were utilized to analyze the three reactor internal pumps (RIPs) trip transient for the purpose of validating the TRACE/PARCS model. In general, the comparisons show that the transient responses of key system parameters agree well with the FSAR results, including core power, core inlet flow, reactivity, etc. Further studies will be performed in the future using Lungmen TRACE/PARCS model. After the commercial operation of Lungmen nuclear power plant, TRACE/PARCS model will be verified. (authors)

  5. Multiscale reactive molecular dynamics

    NASA Astrophysics Data System (ADS)

    Knight, Chris; Lindberg, Gerrick E.; Voth, Gregory A.

    2012-12-01

    Many processes important to chemistry, materials science, and biology cannot be described without considering electronic and nuclear-level dynamics and their coupling to slower, cooperative motions of the system. These inherently multiscale problems require computationally efficient and accurate methods to converge statistical properties. In this paper, a method is presented that uses data directly from condensed phase ab initio simulations to develop reactive molecular dynamics models that do not require predefined empirical functions. Instead, the interactions used in the reactive model are expressed as linear combinations of interpolating functions that are optimized by using a linear least-squares algorithm. One notable benefit of the procedure outlined here is the capability to minimize the number of parameters requiring nonlinear optimization. The method presented can be generally applied to multiscale problems and is demonstrated by generating reactive models for the hydrated excess proton and hydroxide ion based directly on condensed phase ab initio molecular dynamics simulations. The resulting models faithfully reproduce the water-ion structural properties and diffusion constants from the ab initio simulations. Additionally, the free energy profiles for proton transfer, which is sensitive to the structural diffusion of both ions in water, are reproduced. The high fidelity of these models to ab initio simulations will permit accurate modeling of general chemical reactions in condensed phase systems with computational efficiency orders of magnitudes greater than currently possible with ab initio simulation methods, thus facilitating a proper statistical sampling of the coupling to slow, large-scale motions of the system.

  6. TOUGHREACT User's Guide: A Simulation Program for Non-isothermal Multiphase Reactive Geochemical Transport in Variably Saturated Geologic Media, V1.2.1

    SciTech Connect

    Xu, Tianfu; Sonnenthal, Eric; Spycher, Nicolas; Pruess, Karsten

    2008-09-29

    Coupled modeling of subsurface multiphase fluid and heat flow, solute transport, and chemical reactions 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. TOUGHREACT has been developed as a comprehensive non-isothermal multi-component reactive fluid flow and geochemical transport simulator to investigate these and other problems. A number of subsurface thermo-physical-chemical processes are considered under various thermohydrological and geochemical conditions of pressure, temperature, water saturation, and ionic strength. TOUGHREACT can be applied to one-, two- or three-dimensional porous and fractured media with physical and chemical heterogeneity. The code can accommodate any number of chemical species present in liquid, gas and solid phases. A variety of equilibrium chemical reactions are considered, such as aqueous complexation, gas dissolution/exsolution, and cation exchange. Mineral dissolution/precipitation can take place subject to either local equilibrium or kinetic controls, with coupling to changes in porosity and permeability and capillary pressure in unsaturated systems. Chemical components can also be treated by linear adsorption and radioactive decay. The first version of the non-isothermal reactive geochemical transport code TOUGHREACT was developed (Xu and Pruess, 1998) by introducing reactive geochemistry into the framework of the existing multi-phase fluid and heat flow code TOUGH2 (Pruess, 1991). TOUGHREACT was further enhanced with the addition of (1) treatment of mineral-water-gas reactive-transport under boiling conditions, (2) an improved HKF activity model for aqueous species, (3) gas species diffusion coefficients calculated as a function of pressure, temperature, and molecular properties, (4) mineral reactive surface area formulations for fractured

  7. Dynamic remedial action scheme using online transient stability analysis

    NASA Astrophysics Data System (ADS)

    Shrestha, Arun

    Economic pressure and environmental factors have forced the modern power systems to operate closer to their stability limits. However, maintaining transient stability is a fundamental requirement for the operation of interconnected power systems. In North America, power systems are planned and operated to withstand the loss of any single or multiple elements without violating North American Electric Reliability Corporation (NERC) system performance criteria. For a contingency resulting in the loss of multiple elements (Category C), emergency transient stability controls may be necessary to stabilize the power system. Emergency control is designed to sense abnormal conditions and subsequently take pre-determined remedial actions to prevent instability. Commonly known as either Remedial Action Schemes (RAS) or as Special/System Protection Schemes (SPS), these emergency control approaches have been extensively adopted by utilities. RAS are designed to address specific problems, e.g. to increase power transfer, to provide reactive support, to address generator instability, to limit thermal overloads, etc. Possible remedial actions include generator tripping, load shedding, capacitor and reactor switching, static VAR control, etc. Among various RAS types, generation shedding is the most effective and widely used emergency control means for maintaining system stability. In this dissertation, an optimal power flow (OPF)-based generation-shedding RAS is proposed. This scheme uses online transient stability calculation and generator cost function to determine appropriate remedial actions. For transient stability calculation, SIngle Machine Equivalent (SIME) technique is used, which reduces the multimachine power system model to a One-Machine Infinite Bus (OMIB) equivalent and identifies critical machines. Unlike conventional RAS, which are designed using offline simulations, online stability calculations make the proposed RAS dynamic and adapting to any power system

  8. Reactivation of nerve agent-inhibited human acetylcholinesterase by obidoxime, HI-6 and obidoxime+HI-6: Kinetic in vitro study with simulated nerve agent toxicokinetics and oxime pharmacokinetics.

    PubMed

    Worek, Franz; Koller, Marianne; Thiermann, Horst; Wille, Timo

    2016-03-28

    Despite extensive research for decades no effective broad-spectrum oxime for the treatment of poisoning by a broad range of nerve agents is available. Previous in vitro and in vivo data indicate that the combination of in service oximes could be beneficial. To investigate the ability of obidoxime, HI-6 and the combination of both oximes to reactivate inhibited human AChE in the presence of sarin, cyclosarin or tabun we adopted a dynamic in vitro model with real-time and continuous determination of AChE activity to simulate inhalation nerve agent exposure and intramuscular oxime administration. The major findings of this kinetic study are that the extent and velocity of reactivation is dependent on the nerve agent and the oxime-specific reactivating potency. The oxime-induced reactivation of inhibited human AChE in the presence of nerve agents is markedly impaired and the combination of obidoxime and HI-6 had no additive effect but could broaden the spectrum. In conclusion, these data indicate that a combination of obidoxime and HI-6 would be beneficial for the treatment of poisoning by a broad spectrum of nerve agents and could present an interim solution until more effective and broad-spectrum reactivators are available.

  9. Transient age distributions in subsurface hydrologic systems

    NASA Astrophysics Data System (ADS)

    Engdahl, Nicholas B.; McCallum, James L.; Massoudieh, Arash

    2016-12-01

    Transient age distributions have received relatively little attention in the literature over the years compared to their steady-state counterparts. All natural systems are transient given enough time and it is becoming increasingly clear that understanding these effects and how they deviate from steady conditions will be important in the future. This article provides a high-level overview of the equations, techniques, and challenges encountered when considering transient age distributions. The age distribution represents the amount of water in a sample belonging to a particular age and the transient case implies that sampling the same location at two different times will result in different age distributions. These changes may be caused by transience in the boundary conditions, forcings (inputs), or physical changes in the geometry of the flow system. The governing equation for these problems contains separate dimensions for age and time and its solutions are more involved than the solute transport or steady-state age equations. Despite the complexity, many solutions have been derived for simplified, but transient, approximations and several numerical techniques exist for modeling more complex transient age distributions. This paper presents an overview of the existing solutions and contributes new examples of transient characteristic solutions and transient particle tracking simulations. The limitations for applying the techniques described herein are no longer theoretical or technological, but are now dominated by uncertainty in the physical properties of the flow systems and the lack of data for the historic inputs.

  10. Evaluation of terrestrial carbon cycle models with atmospheric CO2 measurements: Results from transient simulations considering increasing CO2, climate, and land-use effects

    USGS Publications Warehouse

    Dargaville, R.J.; Heimann, Martin; McGuire, A.D.; Prentice, I.C.; Kicklighter, D.W.; Joos, F.; Clein, J.S.; Esser, G.; Foley, J.; Kaplan, J.; Meier, R.A.; Melillo, J.M.; Moore, B.; Ramankutty, N.; Reichenau, T.; Schloss, A.; Sitch, S.; Tian, H.; Williams, L.J.; Wittenberg, U.

    2002-01-01

    An atmospheric transport model and observations of atmospheric CO2 are used to evaluate the performance of four Terrestrial Carbon Models (TCMs) in simulating the seasonal dynamics and interannual variability of atmospheric CO2 between 1980 and 1991. The TCMs were forced with time varying atmospheric CO2 concentrations, climate, and land use to simulate the net exchange of carbon between the terrestrial biosphere and the atmosphere. The monthly surface CO2 fluxes from the TCMs were used to drive the Model of Atmospheric Transport and Chemistry and the simulated seasonal cycles and concentration anomalies are compared with observations from several stations in the CMDL network. The TCMs underestimate the amplitude of the seasonal cycle and tend to simulate too early an uptake of CO2 during the spring by approximately one to two months. The model fluxes show an increase in amplitude as a result of land-use change, but that pattern is not so evident in the simulated atmospheric amplitudes, and the different models suggest different causes for the amplitude increase (i.e., CO2 fertilization, climate variability or land use change). The comparison of the modeled concentration anomalies with the observed anomalies indicates that either the TCMs underestimate interannual variability in the exchange of CO2 between the terrestrial biosphere and the atmosphere, or that either the variability in the ocean fluxes or the atmospheric transport may be key factors in the atmospheric interannual variability.

  11. Reactive Molecular Simulation of the Damage Mitigation Efficacy of POSS-, Graphene-, and Carbon Nanotube-Loaded Polyimide Coatings Exposed to Atomic Oxygen Bombardment.

    PubMed

    Rahmani, Farzin; Nouranian, Sasan; Li, Xiaobing; Al-Ostaz, Ahmed

    2017-04-12

    Reactive molecular dynamics simulation was employed to compare the damage mitigation efficacy of pristine and polyimide (PI)-grafted polyoctahedral silsesquioxane (POSS), graphene (Gr), and carbon nanotubes (CNTs) in a PI matrix exposed to atomic oxygen (AO) bombardment. The concentration of POSS and the orientation of Gr and CNT nanoparticles were further investigated. Overall, the mass loss, erosion yield, surface damage, AO penetration depth, and temperature evolution are lower for the PI systems with randomly oriented CNTs and Gr or PI-grafted POSS compared to those of the pristine POSS or aligned CNT and Gr systems at the same nanoparticle concentration. On the basis of experimental early degradation data (before the onset of nanoparticle damage), the amount of exposed PI, which has the highest erosion yield of all material components, on the material surface is the most important parameter affecting the erosion yield of the hybrid material. Our data indicate that the PI systems with randomly oriented Gr and CNT nanoparticles have the lowest amount of exposed PI on the material surface; therefore, a lower erosion yield is obtained for these systems compared to that of the PI systems with aligned Gr and CNT nanoparticles. However, the PI/grafted-POSS system has a significantly lower erosion yield than that of the PI systems with aligned Gr and CNT nanoparticles, again due to a lower amount of exposed PI on the surface. When comparing the PI systems loaded with PI-grafted POSS versus pristine POSS at low and high nanoparticle concentrations, our data indicate that grafting the POSS and increasing the POSS concentration lower the erosion yield by a factor of about 4 and 1.5, respectively. The former is attributed to a better dispersion of PI-grafted POSS versus that of the pristine POSS in the PI matrix, as determined by the radial distribution function.

  12. A strain-based porosity model for use in hydrocode simulations of impacts and implications for transient crater growth in porous targets

    NASA Astrophysics Data System (ADS)

    Wünnemann, K.; Collins, G. S.; Melosh, H. J.

    2006-02-01

    Numerical modelling of impact cratering has reached a high degree of sophistication; however, the treatment of porous materials still poses a large problem in hydrocode calculations. We present a novel approach for dealing with porous compaction in numerical modelling of impact crater formation. In contrast to previous attempts (e.g., P-alpha model, snowplow model), our model accounts for the collapse of pore space by assuming that the compaction function depends upon volumetric strain rather than pressure. Our new ɛ-alpha model requires only four input parameters and each has a physical meaning. The model is simple and intuitive and shows good agreement with a wide variety of experimental data, ranging from static compaction tests to highly dynamic impact experiments. Our major objective in developing the model is to investigate the effect of porosity and internal friction on transient crater formation. We present preliminary numerical model results that suggest that both porosity and internal friction play an important role in limiting crater growth over a large range in gravity-scaled source size.

  13. Implementation of the superfluid helium phase transition using finite element modeling: Simulation of transient heat transfer and He-I/He-II phase front movement in cooling channels of superconducting magnets

    NASA Astrophysics Data System (ADS)

    Bielert, E. R.; Verweij, A. P.; Ten Kate, H. H. J.

    2013-01-01

    In the thermal design of high magnetic field superconducting accelerator magnets, the emphasis is on the use of superfluid helium as a coolant and stabilizing medium. The very high effective thermal conductivity of helium below the lambda transition temperature significantly helps to extract heat from the coil windings during steady state and transient heat deposition. The layout and size of the helium channels have a strong effect on the maximum amount of heat that can be extracted from the porously insulated superconducting cables. To better understand the behavior of superfluid helium penetrating the magnet structure and coil windings, simulation based on a three dimensional finite element model can give valuable insight. The 3D geometries of interest can be regarded as a complex network of coupled 1D geometries. The governing physics is thus similar for both geometries and therefore validation of several and different 1D models is performed. Numerically obtained results and published experimental data are compared. Once the viability of the applied methods is proven, they can be incorporated into the 3D geometries. Not only the transport properties in the bulk of the helium are of interest, but also the strong non-linear behavior at the interfaces between solids and superfluid helium (Kapitza conductance) is important from an engineering point of view, since relatively large temperature jumps may occur here. In this work it is shown how He-II behavior in magnet windings can be simulated using COMSOL Multiphysics. 1D models are validated by experimental results taken from literature in order to improve existing 2D and 3D models with more complete physics. The examples discussed include transient heat transfer in 1D channels, Kapitza conductance and sub-cooling of normal liquid helium to temperatures below the lambda transition in long channels (phase front movement).

  14. Pore-scale simulation of microbial growth using a genome-scale metabolic model: Implications for Darcy-scale reactive transport

    SciTech Connect

    Tartakovsky, Guzel D.; Tartakovsky, Alexandre M.; Scheibe, Timothy D.; Fang, Yilin; Mahadevan, Radhakrishnan; Lovley, Derek R.

    2013-09-07

    conditions in which one or more nutrients were limiting. The fitted Monod kinetic model was also applied at the Darcy scale; that is, to simulate average reaction processes at the scale of the entire pore-scale model domain. As we expected, even under excess nutrient conditions for which the Monod and genome-scale models predicted equal reaction rates at the pore scale, the Monod model over-predicted the rates of biomass growth and iron and acetate utilization when applied at the Darcy scale. This discrepancy is caused by an inherent assumption of perfect mixing over the Darcy-scale domain, which is clearly violated in the pore-scale models. These results help to explain the need to modify the flux constraint parameters in order to match observations in previous applications of the genome-scale model at larger scales. These results also motivate further investigation of quantitative multi-scale relationships between fundamental behavior at the pore scale (where genome-scale models are appropriately applied) and observed behavior at larger scales (where predictions of reactive transport phenomena are needed).

  15. Pore-scale simulation of microbial growth using a genome-scale metabolic model: Implications for Darcy-scale reactive transport

    NASA Astrophysics Data System (ADS)

    Scheibe, T. D.; Tartakovsky, G.; Tartakovsky, A. M.; Fang, Y.; Mahadevan, R.; Lovley, D. R.

    2012-12-01

    under conditions in which one or more nutrients were limiting. The fitted Monod kinetic model was also applied at the Darcy scale; that is, to simulate average reaction processes at the scale of the entire pore-scale model domain. As we expected, even under excess nutrient conditions for which the Monod and genome-scale models predicted equal reaction rates at the pore scale, the Monod model over-predicted the rates of biomass growth and iron and acetate utilization when applied at the Darcy scale. This discrepancy is caused by an inherent assumption of perfect mixing over the Darcy-scale domain, which is clearly violated in the pore-scale models. These results help to explain the need to modify the flux constraint parameters in order to match observations in previous applications of the genome-scale model at larger scales. These results also motivate further investigation of quantitative multi-scale relationships between fundamental behavior at the pore scale (where genome-scale models are appropriately applied) and observed behavior at larger scales (where predictions of reactive transport phenomena are needed).

  16. Pore-scale simulation of microbial growth using a genome-scale metabolic model: Implications for Darcy-scale reactive transport

    NASA Astrophysics Data System (ADS)

    Tartakovsky, G. D.; Tartakovsky, A. M.; Scheibe, T. D.; Fang, Y.; Mahadevan, R.; Lovley, D. R.

    2013-09-01

    under conditions in which one or more nutrients were limiting. The fitted Monod kinetic model was also applied at the Darcy scale; that is, to simulate average reaction processes at the scale of the entire pore-scale model domain. As we expected, even under excess nutrient conditions for which the Monod and genome-scale models predicted equal reaction rates at the pore scale, the Monod model over-predicted the rates of biomass growth and iron and acetate utilization when applied at the Darcy scale. This discrepancy is caused by an inherent assumption of perfect mixing over the Darcy-scale domain, which is clearly violated in the pore-scale models. These results help to explain the need to modify the flux constraint parameters in order to match observations in previous applications of the genome-scale model at larger scales. These results also motivate further investigation of quantitative multi-scale relationships between fundamental behavior at the pore scale (where genome-scale models are appropriately applied) and observed behavior at larger scales (where predictions of reactive transport phenomena are needed).

  17. The effect of core configuration on temperature coefficient of reactivity in IRR-1

    SciTech Connect

    Bettan, M.; Silverman, I.; Shapira, M.; Nagler, A.

    1997-08-01

    Experiments designed to measure the effect of coolant moderator temperature on core reactivity in an HEU swimming pool type reactor were performed. The moderator temperature coefficient of reactivity ({alpha}{sub {omega}}) was obtained and found to be different in two core loadings. The measured {alpha}{sub {omega}} of one core loading was {minus}13 pcm/{degrees}C at the temperature range of 23-30{degrees}C. This value of {alpha}{sub {omega}} is comparable to the data published by the IAEA. The {alpha}{sub {omega}} measured in the second core loading was found to be {minus}8 pcm/{degrees}C at the same temperature range. Another phenomenon considered in this study is core behavior during reactivity insertion transient. The results were compared to a core simulation using the Dynamic Simulator for Nuclear Power Plants. It was found that in the second core loading factors other than the moderator temperature influence the core reactivity more than expected. These effects proved to be extremely dependent on core configuration and may in certain core loadings render the reactor`s reactivity coefficient undesirable.

  18. Reactive sintering and reactive hot

    NASA Astrophysics Data System (ADS)

    Murray, J. C.; German, R. M.

    1992-09-01

    NbAl3 has been synthesized from elemental powders by reactive sintering (RS) and reactive hot isostatic pressing (RHIP). Both processes involve a self-propagating exothermic reaction between the constituent powders to form an intermetallic compound. The RHIP approach uses simultaneous external pressurization to make a higher density product. This study focused on developing a method to use reactive synthesis to form high-density NbAl3 compacts. High RS and RHIP densities were possible with the appropriate raw materials and processing parameters. These include powder purity, particle sizes, degassing, heating rate, furnace temperature, and compaction pressures. Near full density was attained with RHIP, and up to 95 pct density was attained with RS.

  19. MULTIMOMENT RADIO TRANSIENT DETECTION

    SciTech Connect

    Spitler, L. G.; Cordes, J. M.; Chatterjee, S.; Stone, J.

    2012-04-01

    We present a multimoment technique for signal classification and apply it to the detection of fast radio transients in incoherently dedispersed data. Specifically, we define a spectral modulation index in terms of the fractional variation in intensity across a spectrum. A signal whose intensity is distributed evenly across the entire band has a lower modulation index than a spectrum whose intensity is localized in a single channel. We are interested in broadband pulses and use the modulation index to excise narrowband radio frequency interference by applying a modulation index threshold above which candidate events are removed. The technique is tested both with simulations and using data from known sources of radio pulses (RRAT J1928+15 and giant pulses from the Crab pulsar). The method is generalized to coherent dedispersion, image cubes, and astrophysical narrowband signals that are steady in time. We suggest that the modulation index, along with other statistics using higher order moments, should be incorporated into signal detection pipelines to characterize and classify signals.

  20. Transient Pressure Test Article (TPTA) Test

    NASA Technical Reports Server (NTRS)

    1987-01-01

    A forward segment is being lowered into the Transient Pressure Test Article (TPTA) test stand at the Marshall Space Flight Center (MSFC) east test area. The TPTA test stand, 14-feet wide, 27-feet long, and 33-feet high, was built in 1987 to provide data to verify the sealing capability of the redesign solid rocket motor (SRM) field and nozzle joints. The test facility applies pressure, temperature, and external loads to a short stack of solid rocket motor hardware. The simulated SRM ignition pressure and temperature transients are achieved by firing a small amount of specially configured solid propellant. The pressure transient is synchronized with external programmable dynamic loads that simulate lift off loads at the external tank attach points. Approximately one million pounds of dead weight on top of the test article simulates the weight of the other Shuttle elements.

  1. Transient Pressure Test Article (TPTA) Test Stand

    NASA Technical Reports Server (NTRS)

    1987-01-01

    A forward segment is being lowered into the Transient Pressure Test Article (TPTA) test stand at thw Marshall Space Flight Center (MSFC) east test area. The TPTA test stand, 14-feet wide, 27-feet long, and 33-feet high, was built in 1987 to provide data to verify the sealing capability of the redesign solid rocket motor (SRM) field and nozzle joints. The test facility applies pressure, temperature, and external loads to a short stack of solid rocket motor hardware. The simulated SRM ignition pressure and temperature transients are achieved by firing a small amount of specially configured solid propellant. The pressure transient is synchronized with external programmable dynamic loads that simulate lift off loads at the external tank attach points. Approximately one million pounds of dead weight on top of the test article simulates the weight of the other Shuttle elements.

  2. Development of refined MCNPX-PARET multi-channel model for transient analysis in research reactors

    SciTech Connect

    Kalcheva, S.; Koonen, E.; Olson, A. P.

    2012-07-01

    Reactivity insertion transients are often analyzed (RELAP, PARET) using a two-channel model, representing the hot assembly with specified power distribution and an average assembly representing the remainder of the core. For the analysis of protected by the reactor safety system transients and zero reactivity feedback coefficients this approximation proves to give adequate results. However, a more refined multi-channel model representing the various assemblies, coupled through the reactivity feedback effects to the whole reactor core is needed for the analysis of unprotected transients with excluded over power and period trips. In the present paper a detailed multi-channel PARET model has been developed which describes the reactor core in different clusters representing typical BR2 fuel assemblies. The distribution of power and reactivity feedback in each cluster of the reactor core is obtained from a best-estimate MCNPX calculation using the whole core geometry model of the BR2 reactor. The sensitivity of the reactor response to power, temperature and energy distributions is studied for protected and unprotected reactivity insertion transients, with zero and non-zero reactivity feedback coefficients. The detailed multi-channel model is compared vs. simplified fewer-channel models. The sensitivities of transient characteristics derived from the different models are tested on a few reactivity insertion transients with reactivity feedback from coolant temperature and density change. (authors)

  3. Thermophysical Reactivity Control of RBMK-1000

    NASA Astrophysics Data System (ADS)

    Vorobiev, Aleksander V.; Antonova, Aleksandra M.; Vinogradov, Maksim P.

    2016-02-01

    In this paper, viewed thermophysical characteristics of the moderator water graphite reactor RBMK. Indicated possibilities of controlling thermal state of graphite stack by regulation composition of the purge gas. Presents experimental results, but static thermal state characteristics of graphite moderator RBMK-1000. Developed a software code for integral characteristic engineering calculations, that determine value of margin reactivity reactor RBMK-1000, in the slow transients.

  4. Performance evaluation and simulation of a Compound Parabolic Concentrator (CPC) trough Solar Thermal Power Plant in Puerto Rico under solar transient conditions

    NASA Astrophysics Data System (ADS)

    Feliciano-Cruz, Luisa I.

    The increasing fossil fuel costs as well as the need to move in a somewhat sustainable future has led the world in a quest for exploiting the free and naturally available energy from the Sun to produce electric power, and Puerto Rico is no exception. This thesis proposes the design of a simulation model for the analysis and performance evaluation of a Solar Thermal Power Plant in Puerto Rico and suggests the use of the Compound Parabolic Concentrator as the solar collector of choice. Optical and thermal analysis of such collectors will be made using local solar radiation data for determining the viability of this proposed project in terms of the electric power produced and its cost.

  5. [Transient epileptic amnesia].

    PubMed

    Muramatsu, Kazuhiro; Yoshizaki, Takahito

    2016-03-01

    Transient amnesia is one of common clinical phenomenon of epilepsy that are encountered by physicians. The amnestic attacks are often associated with persistent memory disturbances. Epilepsy is common among the elderly, with amnesia as a common symptom and convulsions relatively uncommon. Therefore, amnesia due to epilepsy can easily be misdiagnosed as dementia. The term 'transient epileptic amnesia (TEA)' was introduced in the early 1990s by Kapur, who highlighted that amnestic attacks caused by epilepsy can be similar to those occurring in 'transient global amnesia', but are distinguished by features brevity and recurrence. In 1998, Zeman et al. proposed diagnostic criteria for TEA.

  6. Luminous Extragalactic Transients

    NASA Astrophysics Data System (ADS)

    O'Brien, Paul; Jonker, Peter; Athena Explosive Transients Working Group

    2015-09-01

    The ESA Athena X-ray observatory mission will combine exceptionally high throughout with high spectral-energy resolution and will revolutionise many aspects of high-energy astrophysics. Many of the most powerful transient sources, including gamma-ray bursts and tidal disruptions events, are bright X-ray sources. Athena will be designed to have a fast-response capability permitting efficient observations of many transients. We will summarise the proposed capability of the mission and illustrate science programs to study transients ranging from the most distant GRBs to nuclear activity in nearby galaxies.

  7. What Is Reactive Arthritis?

    MedlinePlus

    ... Arthritis PDF Version Size: 69 KB November 2014 What is Reactive Arthritis? Fast Facts: An Easy-to- ... Information About Reactive Arthritis and Other Related Conditions What Causes Reactive Arthritis? Sometimes, reactive arthritis is set ...

  8. Transient misfolding dominates multidomain protein folding

    PubMed Central

    Borgia, Alessandro; Kemplen, Katherine R.; Borgia, Madeleine B.; Soranno, Andrea; Shammas, Sarah; Wunderlich, Bengt; Nettels, Daniel; Best, Robert B.; Clarke, Jane; Schuler, Benjamin

    2015-01-01

    Neighbouring domains of multidomain proteins with homologous tandem repeats have divergent sequences, probably as a result of evolutionary pressure to avoid misfolding and aggregation, particularly at the high cellular protein concentrations. Here we combine microfluidic-mixing single-molecule kinetics, ensemble experiments and molecular simulations to investigate how misfolding between the immunoglobulin-like domains of titin is prevented. Surprisingly, we find that during refolding of tandem repeats, independent of sequence identity, more than half of all molecules transiently form a wide range of misfolded conformations. Simulations suggest that a large fraction of these misfolds resemble an intramolecular amyloid-like state reported in computational studies. However, for naturally occurring neighbours with low sequence identity, these transient misfolds disappear much more rapidly than for identical neighbours. We thus propose that evolutionary sequence divergence between domains is required to suppress the population of long-lived, potentially harmful misfolded states, whereas large populations of