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All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Vehicle energy consumption estimation using large scale simulations and machine learning methods

Vehicle energy consumption and powertrain operations for future vehicle powertrain technologies are predicted through full-vehicle simulations using Autonomie, a simulation tool developed at Argonne National Laboratory. Over 1 million vehicles, with different powertrain types (conventional and numerous electrified powertrains) and component technologies (advanced engines, batteries, electrical machines, light weighting) are simulated for outputs including vehicle fuel economy and cost. Despite the ability of Autonomic to predict fuel economy given various combination of vehicle inputs, the full-vehicle simulation is very time-consuming. It takes approximately 84 h to simulate for 33,060 vehicles even using distributed computing on a cluster of 128 worker nodes. Moreover, Autonomic is unable to populate a continuous output space through simulation since it only yields outputs with discrete values instead of an input-output relation. This paper proposes a novel large-scale learning and prediction process (LSLPP) via machine learning approaches to answer the need for a continuous space of vehicle fuel economy and a more efficient simulation process. By learning in a supervised fashion to discover structures in data, the machine learning approaches seek to train a model that can explain the data with which we can perform prediction over unseen data. As such, we are able to accomplish analytic continuation on the current discrete space of simulation results. In addition, we present a random sampling -based numerosity reduction algorithm incorporated in LSLPP that reduces simulation runs and improves efficiency of data procurement. We analytically derive a theoretical bound in order to guarantee the effectiveness of our algorithm. We also compare random sampling to stratified sampling and suggest sampling strategies. A user-friendly tool is developed to support the process. Our experimental results confirm that the proposed LSLPP is able to greatly accelerate prediction and analysis of vehicle fuel economy. The output of this study is used by the US government to evaluate the impact of its R&D funding on energy security and CO 2 emission as well as for the setting of Corporate Average Fuel Economy (CAFE) standards.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2016

Study on space charge compensation in negative hydrogen ion beam

Negative hydrogen ion beam can be compensated by the trapping of ions into the beam potential. When the beam propagates through a neutral gas, these ions arise due to gas ionization by the beam ions. However, the high neutral gas pressure may cause serious negative hydrogen ion beam loss, while low neutral gas pressure may lead to ion-ion instability and decompensation. To better understand the space charge compensation processes within a negative hydrogen beam, experimental study and numerical simulation were carried out at Peking University (PKU). The simulation code for negative hydrogen ion beam is improved from a 2D particle-in-cell-Monte Carlo collision code which has been successfully applied to H{sup +} beam compensated with Ar gas. Impacts among ions, electrons, and neutral gases in negative hydrogen beam compensation processes are carefully treated. The results of the beam simulations were compared with current and emittance measurements of an H{sup −} beam from a 2.45 GHz microwave driven H{sup −} ion source in PKU. Compensation gas was injected directly into the beam transport region to modify the space charge compensation degree. The experimental results were in good agreement with the simulation results.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2013

NAMD - The Engine for Large-Scale Classical MD Simulations of Biomolecular Systems Based on a Polarizable Force Field (ALCF-2 Early Science Program Technical Report)

Large-scale Molecular dynamics (MD) simulation based on atomic models provide a powerful tool to understand the structure-dynamics-function relationships of important biological systems. Recent advances in computing power, especially in supercomputer, make MD simulation more and more popular in modern scientific community. However, the power of classical MD simulation has been limited mainly by the accuracy of the potential energy function and the efficiency of the dynamic algorithm enabling the adequate configurational sampling. This Early Science Project is aimed to make MD simulation method go beyond current limit using the leadership supercomputer Blue Gene/Q Mira. To address the issue of potential energy accuracy, classical Drude oscillator is developed to take into account the electronic polarizability in molecular systems. In order to develop and test the Drude polarizable force field for biomolecules, extensive MD simulations of typical polypeptides, lipids are needed. This requires efficient dynamic sampling algorithm that allows fast sampling. The sampling issue can be addressed by using advanced strategies based on multiple copies in order to enhance the sampling efficiency of brute-force MD. One such method is called replica-exchange MD (REMD).

Roux, Benoit↗
DOE OSTI2018

Magnetic Field of Conductive Objects as Superposition of Elementary Eddy Currents and Eddy Current Tomography

The paper represents induced currents in an electrically conductive object as a totality of elementary eddy currents. The proposed scanning method includes measurements of only one component of the secondary magnetic field. Reconstruction of the current distribution is performed by deconvolution with regularization. Numerical modeling supported by the field experiments show that this approach is of direct practical relevance.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

The direct-current response of electrically conducting fractures excited by a grounded current source

Hydraulic fracture stimulation of low permeability reservoir rocks is an established and cross–cutting technology for enhancing hydrocarbon production in sedimentary formations and increasing heat exchange in crystalline geothermal systems. Whereas the primary measure of success is the ability to keep the newly generated fractures sufficiently open, long–term reservoir management requires a knowledge of the spatial extent, morphology, and distribution of the fractures — knowledge primarily informed by microseismic and ground deformation monitoring. To minimize the uncertainty associated with interpreting such data, we investigate through numerical simulation the usefulness of direct-current (DC) resistivity data for characterizing subsurface fractures with elevated electrical conductivity by considering a geophysical experiment consisting of a grounded current source deployed in a steel cased borehole. In doing so, the casing efficiently energizes the fractures with steady current. Finite element simulations of this experiment for a horizontal well intersecting a small set of vertical fractures indicate that the fractures manifest electrically in (at least) two ways: (1) a local perturbation in electric potential proximal to the fracture set, with limited farfield expression and (2) an overall reduction in the electric potential along the borehole casing due to enhanced current flow through the fractures into the surrounding formation. The change in casing potential results in a measurable effect that can be observed far from fractures themselves. Under these conditions, our results suggest that farfield, timelapse measurements of DC potentials can be interpreted by simple, linear inversion for a Coulomb charge distribution along the borehole path, including a local charge perturbation due to the fractures. As a result, this approach offers an inexpensive method for detecting and monitoring the time-evolution of electrically conducting fractures while ultimately providing an estimate of their effective conductivity — the latter providing an important measure independent of seismic methods on fracture shape, size, and hydraulic connectivity.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2015

Upgrades for the CMS simulation

Over the past several years, the CMS experiment has made significant changes to its detector simulation application. The geometry has been generalized to include modifications being made to the CMS detector for 2015 operations, as well as model improvements to the simulation geometry of the current CMS detector and the implementation of a number of approved and possible future detector configurations. These include both completely new tracker and calorimetry systems. We have completed the transition to Geant4 version 10, we have made significant progress in reducing the CPU resources required to run our Geant4 simulation. These have been achieved through both technical improvements and through numerical techniques. Substantial speed improvements have been achieved without changing the physics validation benchmarks that the experiment uses to validate our simulation application for use in production. As a result, we will discuss the methods that we implemented and the corresponding demonstrated performance improvements deployed for our 2015 simulation application.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2012

Reactor Subsystem Simulation for Nuclear Hybrid Energy Systems

Nuclear Hybrid Energy Systems (NHES) could be a key part of the solution to achieving energy security, may provide reliable power availability even with increasing renewable energy penetration into the power grid, and may allow repurposing excess electricity in times of low demand. Incorporating a fission-based power source in a multi-output system (electricity and process heat) can offer significant advantages over carbon-based production sources, such as coal or natural gas, including reduction in atmospheric carbon emissions. In an integrated multi-output system, thermal energy from the nuclear reactor subsystem can be diverted to industrial applications in times of low electricity demand. High temperature, high quality heat from advanced reactor designs might be used for hydrogen production or synthetic fuel production (coal-to-liquid or natural gas-to-liquid processes). Low temperature heat from advanced reactor designs or the current and future fleet of light water reactors (LWRs) might be applied to desalination processes or be stored for later use in low temperature ammonia or hydrocarbon-based thermal cycles. The NHES research team is currently developing a dynamic simulation of an integrated hybrid energy system. A detailed simulation of proposed NHES architectures will allow initial computational demonstration of a tightly coupled NHES to identify key reactor subsystem requirements, identify candidate reactor technologies for a hybrid system, and identify key challenges to operation of the coupled system. This work will provide a baseline for later coupling of design-specific reactor models through industry collaboration. The modeling capability addressed in this report focuses on the reactor subsystem simulation. Many computational tools and methods are available for modeling a nuclear reactor, power conversion systems and associated process applications. One method is to develop a single program capable of modeling the entire system. Another is to combine two or more existing computer programs, each modeling a portion of the system for which it is validated, where the programs exchange information to compute the solution. The former method requires a lengthy development and verification and validation process. The latter method leverages industry standard software to reduce development and funding requirements. Preliminary system models have been developed by Idaho National Laboratory researchers and are currently being enhanced to assess integrated system performance given multiple sources (e.g., nuclear + wind) and multiple applications (i.e., electricity + process heat). Initial efforts to integrate a Fortran-based simulation of a small modular reactor (SMR) with the balance of plant model have been completed in FY12. This initial effort takes advantage of an existing SMR model developed at North Carolina State University to provide initial integrated system simulation for a relatively low cost. The SMR subsystem simulation details are discussed in this report.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2015

Nonlinear dynamics of the ion Weibel-filamentation instability: An analytical model for the evolution of the plasma and spectral properties

We present a predictive model of the nonlinear phase of the Weibel instability induced by two symmetric, counter-streaming ion beams in the non-relativistic regime. This self-consistent model combines the quasilinear kinetic theory of Davidson et al. [Phys. Fluids 15, 317 (1972)] with a simple description of current filament coalescence. It allows us to follow the evolution of the ion parameters up to a stage close to complete isotropization, and is thus of prime interest to understand the dynamics of collisionless shock formation. Its predictions are supported by 2-D and 3-D particle-in-cell simulations of the ion Weibel instability. The derived approximate analytical solutions reveal the various dependencies of the ion relaxation to isotropy. In particular, it is found that the influence of the electron screening can affect the results of simulations using an unphysical electron mass.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Simulations of coherent scattering experiments at storage ring synchrotron radiation sources in the hard x-ray range

Detailed simulations of experiments carried out at modern light sources are directly related to the most efficient and productive use of these facilities for research in multiple branches of science and technology. The “Synchrotron Radiation Workshop” computer code with its Python interface, and Sirepo web-browser-based graphical user interface, currently supports physical optics simulations of coherent X-ray scattering and imaging experiments on user-defined virtual samples. We present examples of simulations of coherent scattering experiments that are typically performed at the Coherent Hard X-ray beamline at Brookhaven National Laboratory’s (BNL) National Synchrotron Light Source II. We also present several comparisons of the simulations with the results of actual coherent X-ray scattering experiments with nano-fabricated test samples produced at BNL’s Center for Functional Nanomaterials.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Nonlinear evolution of three-dimensional instabilities of thin and thick electron scale current sheets: Plasmoid formation and current filamentation

Nonlinear evolution of three dimensional electron shear flow instabilities of an electron current sheet (ECS) is studied using electron-magnetohydrodynamic simulations. The dependence of the evolution on current sheet thickness is examined. For thin current sheets (half thickness =d{sub e}=c/ω{sub pe}), tearing mode instability dominates. In its nonlinear evolution, it leads to the formation of oblique current channels. Magnetic field lines form 3-D magnetic spirals. Even in the absence of initial guide field, the out-of-reconnection-plane magnetic field generated by the tearing instability itself may play the role of guide field in the growth of secondary finite-guide-field instabilities. For thicker current sheets (half thickness ∼5 d{sub e}), both tearing and non-tearing modes grow. Due to the non-tearing mode, current sheet becomes corrugated in the beginning of the evolution. In this case, tearing mode lets the magnetic field reconnect in the corrugated ECS. Later thick ECS develops filamentary structures and turbulence in which reconnection occurs. This evolution of thick ECS provides an example of reconnection in self-generated turbulence. The power spectra for both the thin and thick current sheets are anisotropic with respect to the electron flow direction. The cascade towards shorter scales occurs preferentially in the direction perpendicular to the electron flow.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Dynamics of electrical double layer formation in room-temperature ionic liquids under constant-current charging conditions

We report detailed simulation results on the formation dynamics of an electrical double layer (EDL) inside an electrochemical cell featuring room-temperature ionic liquids (RTILs) enclosed between two planar electrodes. Under relatively small charging currents, the evolution of cell potential during charging can be suitably predicted by the Landau-Ginzburg-type continuum model proposed recently (M. Z. Bazant, B. D. Storey, and A. A. Kornyshev, Phys. Rev. Lett., 106, 046102, 2011). Under very large charging currents, the cell potential shows pronounced oscillation during the initial stage of charging, a feature not captured by the continuum model. Such oscillation originates from the sequential growth of the ionic space charge layers near the electrode surface, allowing the evolution of EDLs in RTILs with time, an atomistic process difficult to visualize experimentally, to be studied by analyzing the cell potential under constant current charging conditions. While the continuum model cannot predict the potential oscillation under such far-from-equilibrium charging conditions, it can nevertheless qualitatively capture the growth of cell potential during the later stage of charging. Furthermore, improving the continuum model by introducing frequency-dependent dielectric constant and density-dependent ion diffusion coefficients may help to further extend the applicability of the model. Keywords: ionic

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Reactor Pressure Vessel Fracture Mechanics Development and Concrete Application Testing for Grizzly

The Grizzly code is being developed to address degradation issues in nuclear reactor structures and components. For light-water reactors, Grizzly currently has capabilities to simulate degradation processes and their effects on structural integrity in two key areas: reactor pressure vessels (RPVs) and reinforced concrete structures. This report documents improvements made to Grizzly’s ability to address both of these structural systems. For RPVs, the reduced-order models (ROMs) used in fracture mechanics calculations have been expanded to allow their application over a broader range of the parameter space than was permitted by the previous models. The ROMs currently used in Grizzly for the evaluation of flaws that are fully embedded within the RPV (as opposed to surface-breaking flaws) are based on a model that is known to be conservative, indicating higher stress intensity factors than would be obtained from direct simulations. A more accurate model that eliminates these excess conservatisms has been recently included in the American Society of Mechanical Engineers Boiler and Pressure Vessel Code but was not applicable for flaws near the RPV surface, which is where the most critical flaws are usually located. That model has recently been extended for increased applicability in this near-surface region. The ROMs for embedded flaws in the Grizzly code have been expanded to include these recent extensions, which permit their use in a much broader set of cases than previously possible. Direct 3D simulations have been used to check these ROMs and have shown good agreement in most cases, although there are still some cases that need further investigation. There are considerable benefits to using these these more accurate and less conservative ROMs for embedded flaws. On a benchmark probabilistic fracture mechanics problem tested here, the conditional probability of fracture initiation computed for a population of flaws in a single plate in an RPV decreased by over a factor of 3. To address aging in reinforced concrete structures, a capability to simulate multiple degradation mechanisms, including alkali-silica reaction and radiation-induced volumetric expansion has been developed in Grizzly over the past several years. This had previously been demonstrated on laboratory-scale specimens but not on full-scale nuclear concrete structures with reinforcement. To demonstrate the applicability of Grizzly to the analysis of large-scale structures of interest, a full 3D model of a representative reinforced concrete structure, including a complex arrangement of reinforcing bars, was developed and demonstrated in Grizzly.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2013

Digital Full-Scope Simulation of a Conventional Nuclear Power Plant Control Room, Phase 2: Installation of a Reconfigurable Simulator to Support Nuclear Plant Sustainability

The U.S. Department of Energy’s Light Water Reactor Sustainability program has developed a control room simulator in support of control room modernization at nuclear power plants in the U.S. This report highlights the recent completion of this reconfigurable, full-scale, full-scope control room simulator buildout at the Idaho National Laboratory. The simulator is fully reconfigurable, meaning it supports multiple plant models developed by different simulator vendors. The simulator is full-scale, using glasstop virtual panels to display the analog control boards found at current plants. The present installation features 15 glasstop panels, uniquely achieving a complete control room representation. The simulator is also full-scope, meaning it uses the same plant models used for training simulators at actual plants. Unlike in the plant training simulators, the deployment on glasstop panels allows a high degree of customization of the panels, allowing the simulator to be used for research on the design of new digital control systems for control room modernization. This report includes separate sections discussing the glasstop panels, their layout to mimic control rooms at actual plants, technical details on creating a multi-plant and multi-vendor reconfigurable simulator, and current efforts to support control room modernization at U.S. utilities. The glasstop simulator provides an ideal testbed for prototyping and validating new control room concepts. Equally importantly, it is helping create a standardized and vetted human factors engineering process that can be used across the nuclear industry to ensure control room upgrades maintain and even improve current reliability and safety.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2017

Three-dimensional spontaneous magnetic reconnection

Magnetic reconnection is best known from observations of the Sun where it causes solar flares. Observations estimate the reconnection rate as a small, but non-negligible fraction of the Alfvén speed, so-called fast reconnection. Until recently, the prevailing pictures of reconnection were either of resistivity or plasma microscopic effects, which was contradictory to the observed rates. Alternative pictures were either of reconnection due to the stochasticity of magnetic field lines in turbulence or the tearing instability of the thin current sheet. In this paper we simulate long-term three-dimensional nonlinear evolution of a thin, planar current sheet subject to a fast oblique tearing instability using direct numerical simulations of resistive-viscous magnetohydrodynamics. The late-time evolution resembles generic turbulence with a −5/3 power spectrum and scale-dependent anisotropy, so we conclude that the tearing-driven reconnection becomes turbulent reconnection. The turbulence is local in scale, so microscopic diffusivity should not affect large-scale quantities. This is confirmed by convergence of the reconnection rate toward ∼0.015v{sub A} with increasing Lundquist number. In this spontaneous reconnection, with mean field and without driving, the dissipation rate per unit area also converges to ∼0.006ρv{sub A}{sup 3}, and the dimensionless constants 0.015 and 0.006 are governed only by self-driven nonlinear dynamics of the sheared magnetic field. Remarkably, this also means that a thin current sheet has a universal fluid resistance depending only on its length to width ratio and to v{sub A}/c.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Quantum Algorithm for High Energy Physics Simulations

Simulating quantum field theories is a flagship application of quantum computing. However, calculating experimentally relevant high energy scattering amplitudes entirely on a quantum computer is prohibitively difficult. It is well known that such high energy scattering processes can be factored into pieces that can be computed using well established perturbative techniques, and pieces which currently have to be simulated using classical Markov chain algorithms. These classical Markov chain simulation approaches work well to capture many of the salient features, but cannot capture all quantum effects. To exploit quantum resources in the most efficient way, we introduce a new paradigm for quantum algorithms in field theories. This approach uses quantum computers only for those parts of the problem which are not computable using existing techniques. In particular, we develop a polynomial time quantum final state shower that accurately models the effects of intermediate spin states similar to those present in high energy electroweak showers with a global evolution variable. The algorithm is explicitly demonstrated for a simplified quantum field theory on a quantum computer.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

Latitudinal dependence of nonlinear interaction between electromagnetic ion cyclotron wave and terrestrial ring current ions

Electromagnetic ion cyclotron (EMIC) waves can lead to the rapid decay (on a timescale of hours) of the terrestrial ring current. Such decay process is usually investigated in the framework of quasi-linear theory. Here, both theoretical analysis and test-particle simulation are performed to understand the nonlinear interaction between ring current ions and EMIC waves. In particular, the dependence of the nonlinear wave-particle interaction processes on the ion initial latitude is investigated in detail. These nonlinear processes are classified into the phase trapping and phase bunching, and the phase bunching is further divided into the channel and cluster effects. Compared to the prediction of the quasi-linear theory, the ring current decay rate can be reduced by the phase trapping, increased by the channel effect phase bunching, but non-deterministically influenced by the cluster effect phase bunching. The ion initial latitude changes the occurrence of the phase trapping, modulates the transport direction and strength of the cluster effect phase bunching, and only slightly affects the channel effect phase bunching. The current results suggest that the latitudinal dependence of these nonlinear processes should be considered in the evaluation of the ring current decay induced by EMIC waves.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Pressure-induced emergence of unusually high-frequency transverse excitations in a liquid alkali metal: Evidence of two types of collective excitations contributing to the transverse dynamics at high pressures

Unlike phonons in crystals, the collective excitations in liquids cannot be treated as propagation of harmonic displacements of atoms around stable local energy minima. The viscoelasticity of liquids, reflected in transition from the adiabatic to elastic high-frequency speed of sound and in absence of the long-wavelength transverse excitations, results in dispersions of longitudinal (L) and transverse (T) collective excitations essentially different from the typical phonon ones. Practically, nothing is known about the effect of high pressure on the dispersion of collective excitations in liquids, which causes strong changes in liquid structure. Here dispersions of L and T collective excitations in liquid Li in the range of pressures up to 186 GPa were studied by ab initio simulations. Two methodologies for dispersion calculations were used: direct estimation from the peak positions of the L/T current spectral functions and simulation-based calculations of wavenumber-dependent collective eigenmodes. It is found that at ambient pressure, the longitudinal and transverse dynamics are well separated, while at high pressures, the transverse current spectral functions, density of vibrational states, and dispersions of collective excitations yield evidence of two types of propagating modes that contribute strongly to transverse dynamics. Emergence of the unusually high-frequency transverse modes gives evidence of the breakdown of a regular viscoelastic theory of transverse dynamics, which is based on coupling of a single transverse propagating mode with shear relaxation. The explanation of the observed high-frequency shift above the viscoelastic value is given by the presence of another branch of collective excitations. With the pressure increasing, coupling between the two types of collective excitations is rationalized within a proposed extended viscoelastic model of transverse dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Study of the effects of guide field on Hall reconnection

The results from guide field studies on the Magnetic Reconnection Experiment (MRX) are compared with results from Hall magnetohydrodynamic (HMHD) reconnection simulation with guide field. The quadrupole field, a signature of two-fluid reconnection at zero guide field, is modified by the presence of a finite guide field in a manner consistent with HMHD simulation. The modified Hall current profile contains reduced electron flows in the reconnection plane, which quantitatively explains the observed reduction of the reconnection rate. The present results are consistent with the hypothesis that the local reconnection dynamics is dominated by Hall effects in the collisionless regime of the MRX plasmas. While very good agreement is seen between experiment and simulations, we note that an important global feature of the experiments, a compression of the guide field by the reconnecting plasma, is not represented in the simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗