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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,171 records · Page 65
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Theoretical and Computational Modeling of Magnetically Ordered Molecules & Electronic Nano-Transport of Spins: State of Art and Unanswered Questions : Workshop

As a culmination of a five-year Nordforsk Network project entitled “Nanospintronics: Theory and Simulations”, Professor Carlo Canali (Linneaus University, Sweden) and members of the network, and Vincenza Benza (Local Organizer Milan) organized a summer workshop in conjunction with the A. Volta Scientific Cultural Exchange program. This workshop took place 24-30 August 2013. Several Basic Energy Scientists from the US conducted lectures and also provided hands-on tutorials to developing materials and chemicals scientists. We have received a total of $10,000 of support to offset the travel expenses of US-based participants for this workshop.

36 MATERIALS SCIENCE↗
NASA NTRS1990

Comparison between analytical models and finite-difference simulations in transmission-line tap resistors and L-type cross-Kelvin resistors

Approximate analytical models of the transmission-line tap resistor and the cross-Kelvin resistor are compared with computer-simulated pseudo-three-dimensional resistor network models. The analytical formulas are in good agreement with the simulations over a useful range of parameters and are readily applied to the extraction of the contact resistivity and the sheet resistances of the semiconducting layer under and outside the contacts. The extraction procedure, which is easily implemented on a personal computer, is carried out for the case of alloyed AuGeNi/GaAs contacts, illustrating the importance of (1) distinguishing between layer sheet resistance under and outside the contacts and (2) considering two-dimensional current flow in the semiconducting layer.

Scorzoni, Andrea↗
DOE OSTI2022

A Multi-Branch Decoder Network Approach to Adaptive Temporal Data Selection and Reconstruction for Big Scientific Simulation Data

A key challenge in scientific simulation is that the simulation outputs often require intensive I/O and storage space to store the results for effective post hoc analysis. This article focuses on a quality-aware adaptive temporal data selection and reconstruction problem where the goal is to adaptively select simulation data samples at certain key timesteps in situ and reconstruct the discarded samples with quality assurance during post hoc analysis. This problem is motivated by the limitation of current solutions that a significant amount of simulation data samples are either discarded or aggregated during the sampling process, leading to inaccurate modeling of the simulated phenomena. Two unique challenges exist: 1) the sampling decisions have to be made in situ and adapted to the dynamics of the complex scientific simulation data; 2) the reconstruction error must be strictly bounded to meet the application requirement. To address the above challenges, we develop DeepSample , an error-controlled convolutional neural network framework, that jointly integrates a set of coherent multi-branch deep decoders to effectively reconstruct the simulation data with rigorous quality assurance. The results on two real-world scientific simulation applications show that DeepSample significantly outperforms other state-of-the-art methods on both sampling efficiency and reconstructed simulation data quality.

Zhang, Yang↗
DOE OSTI2017

Modeling Dynamic Helium Release as a Tracer of Rock Deformation

Here, we use helium released during mechanical deformation of shales as a signal to explore the effects of deformation and failure on material transport properties. A dynamic dual-permeability model with evolving pore and fracture networks is used to simulate gases released from shale during deformation and failure. Changes in material properties required to reproduce experimentally observed gas signals are explored. We model two different experiments of 4He flow rate measured from shale undergoing mechanical deformation, a core parallel to bedding and a core perpendicular to bedding. We also found that the helium signal is sensitive to fracture development and evolution as well as changes in the matrix transport properties. We constrain the timing and effective fracture aperture, as well as the increase in matrix porosity and permeability. Increases in matrix permeability are required to explain gas flow prior to macroscopic failure, and the short-term gas flow postfailure. Increased matrix porosity is required to match the long-term, postfailure gas flow. This model provides the first quantitative interpretation of helium release as a result of mechanical deformation. The sensitivity of this model to changes in the fracture network, as well as to matrix properties during deformation, indicates that helium release can be used as a quantitative tool to evaluate the state of stress and strain in earth materials.

58 GEOSCIENCES↗
NASA NTRS1994

Regional and seasonal estimates of fractional storm coverage based on station precipitation observations

Simulated climates using numerical atmospheric general circulation models (GCMs) have been shown to be highly sensitive to the fraction of GCM grid area assumed to be wetted during rain events. The model hydrologic cycle and land-surface water and energy balance are influenced by the parameter bar-kappa, which is the dimensionless fractional wetted area for GCM grids. Hourly precipitation records for over 1700 precipitation stations within the contiguous United States are used to obtain observation-based estimates of fractional wetting that exhibit regional and seasonal variations. The spatial parameter bar-kappa is estimated from the temporal raingauge data using conditional probability relations. Monthly bar-kappa values are estimated for rectangular grid areas over the contiguous United States as defined by the Goddard Institute for Space Studies 4 deg x 5 deg GCM. A bias in the estimates is evident due to the unavoidably sparse raingauge network density, which causes some storms to go undetected by the network. This bias is corrected by deriving the probability of a storm escaping detection by the network. A Monte Carlo simulation study is also conducted that consists of synthetically generated storm arrivals over an artificial grid area. It is used to confirm the bar-kappa estimation procedure and to test the nature of the bias and its correction. These monthly fractional wetting estimates, based on the analysis of station precipitation data, provide an observational basis for assigning the influential parameter bar-kappa in GCM land-surface hydrology parameterizations.

Gong, Gavin↗
DOE OSTI2013

Automatic off-body overset adaptive Cartesian mesh method based on an octree approach

This paper describes a method for generating adaptive structured Cartesian grids within a near-body/off-body mesh partitioning framework for the flow simulation around complex geometries. The off-body Cartesian mesh generation derives from an octree structure, assuming each octree leaf node defines a structured Cartesian block. This enables one to take into account the large scale discrepancies in terms of resolution between the different bodies involved in the simulation, with minimum memory requirements. Two different conversions from the octree to Cartesian grids are proposed: the first one generates Adaptive Mesh Refinement (AMR) type grid systems, and the second one generates abutting or minimally overlapping Cartesian grid set. We also introduce an algorithm to control the number of points at each adaptation, that automatically determines relevant values of the refinement indicator driving the grid refinement and coarsening. An application to a wing tip vortex computation assesses the capability of the method to capture accurately the flow features.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Turbulent field fluctuations in gyrokinetic and fluid plasmas

A key uncertainty in the design and development of magnetic confinement fusion energy reactors is predicting edge plasma turbulence. An essential step in overcoming this uncertainty is the validation in accuracy of reduced turbulent transport models. Drift-reduced Braginskii two-fluid theory is one such set of reduced equations that has for decades simulated boundary plasmas in experiment, but significant questions exist regarding its predictive ability. To this end, using a novel physics-informed deep learning framework, we demonstrate the first ever direct quantitative comparisons of turbulent field fluctuations between electrostatic two-fluid theory and electromagnetic gyrokinetic modeling with good overall agreement found in magnetized helical plasmas at low normalized pressure. This framework presents a new technique for the numerical validation and discovery of reduced global plasma turbulence models.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Establishing capabilities for quantum computing and simulations for energy applications

Quantum information science (QIS) is creating potential transformative opportunities to exploit intricate quantum mechanical phenomena in new ways for obtaining and processing information to advance many areas of science and engineering. Since the National Quantum Initiative Act was signed into law in 2018, developing QIS capability and competency is one of the most urgent tasks of DOE to make sure the US win the quantum race. The QIS contains four pillars: quantum computing, quantum simulations, quantum sensing, and quantum networking. To apply QIS in energy related applications, the key is to develop the capability of quantum computing & simulation tools. In this project, we propose to develop the capability of quantum computing and simulations at NETL to target fossil energy related problems. We will install a simulator (e. g. IBM qiskit) on the NETL supercomputer to simulate the environments of quantum computer. Based on the current available quantum algorithms for quantum chemistry, we will develop quantum computing codes to perform simulation which will focus on fossil energy sector challenges, including CO2 capture & conversion, sensing, and fuel conversion. We then will seek opportunities to run our codes on real quantum computers (such as IBM-Q, google Sycamore, etc.). Through this project, the new capability of quantum computing and simulations will be established at NETL. In addition, the NETL workforce in this area will be trained ready to conduct more complicated tasks in line with NETL missions to enhance the nation’s energy foundation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

A multisite decomposition of the tensor network path integrals

Tensor network decompositions of path integrals for simulating open quantum systems have recently been proven to be useful. However, these methods scale exponentially with the system size. This makes it challenging to simulate the non-equilibrium dynamics of extended quantum systems coupled with local dissipative environments. In this work, we extend the tensor network path integral (TNPI) framework to efficiently simulate such extended systems. The Feynman–Vernon influence functional is a popular approach used to account for the effect of environments on the dynamics of the system. In order to facilitate the incorporation of the influence functional into a multisite framework (MS-TNPI), we combine a matrix product state (MPS) decomposition of the reduced density tensor of the system along the sites with a corresponding tensor network representation of the time axis to construct an efficient 2D tensor network. The 2D MS-TNPI network, when contracted, yields the time-dependent reduced density tensor of the extended system as an MPS. The algorithm presented is independent of the system Hamiltonian. We outline an iteration scheme to take the simulation beyond the non-Markovian memory introduced by solvents. Applications to spin chains coupled to local harmonic baths are presented; we consider the Ising, XXZ, and Heisenberg models, demonstrating that the presence of local environments can often dissipate the entanglement between the sites. We discuss three factors causing the system to transition from a coherent oscillatory dynamics to a fully incoherent dynamics. The MS-TNPI method is useful for studying a variety of extended quantum systems coupled with solvents.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Numerical simulation of break flows occurring in the reactor cavity cooling system of a very high temperature reactor using a system CFD approach - 18437

To avoid accidents due to human error or the failure of components, the reactor cavity cooling system (RCCS) of a high temperature reactor must be able to operate naturally or passively safe. The system under consideration in this investigation is an air-cooled system which consists of an annular downcomer which is connected via a bottom-header to riser tubes. The downcomer and riser tubes are connected to the atmosphere via inlet and outlet manifold systems respectively. In this study the entire system is simulated using the 1D network codes GAMMA+ and Flownex. The study investigates the effect that breaks, causing a short circuit between one half of the inlet manifold and the corresponding half of the outlet manifold, will have on the performance of the cooling system. The agreement between the results obtained with the two codes is good. When the break size exceeds a certain value the flow may reverse in the relevant half of the outlet manifold. The critical break size is dependent on the elevation at which the break occurs. The reversal in the flow results in a drop of 10% in the heat removal capacity of the RCCS. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2020

Deep learning for NLTE spectral opacities

Computer simulations of high energy density science experiments are computationally challenging, consisting of multiple physics calculations including radiation transport, hydrodynamics, atomic physics, nuclear reactions, laser–plasma interactions, and more. To simulate inertial confinement fusion (ICF) experiments at high fidelity, each of these physics calculations should be as detailed as possible. However, this quickly becomes too computationally expensive even for modern supercomputers, and thus many simplifying assumptions are made to reduce the required computational time. Much of the research has focused on acceleration techniques for the various packages in multiphysics codes. In this work, we explore a novel method for accelerating physics packages via machine learning. The non-local thermodynamic equilibrium (NLTE) package is one of the most expensive calculations in the simulations of indirect drive inertial confinement fusion, taking several tens of percent of the total wall clock time. We explore the use of machine learning to accelerate this package, by essentially replacing the physics calculation with a deep neural network that has been trained to emulate the physics code. Overall, we demonstrate the feasibility of this approach on a simple problem and perform a side-by-side comparison of the physics calculation and the neural network inline in an ICF Hohlraum simulation. We show that the neural network achieves a 10× speed up in NLTE computational time while achieving good agreement with the physics code for several quantities of interest.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Combining Simulation and Emulation Systems for Smart Grid Planning and Evaluation

Software-defined networking (SDN) enables efficient network management. As the technology matures, utilities are looking to integrate those benefits to their operations technology (OT) networks. To help the community to better understand and evaluate the effects of such integration, we develop DSSnet, a testing platform that combines a power distribution system simulator and an SDN-based network emulator for smart grid planning and evaluation. DSSnet relies on a container-based virtual time system to achieve efficient synchronization between the simulation and emulation systems. To enhance the system scalability and usability, we extend DSSnet to support a distributed controller environment. To enhance system fidelity, we extend the virtual time system to support kernel-based switches. In conclusion, we also evaluate the system performance of DSSnet and demonstrate the usability of DSSnet with a resilient demand response application case study.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Sparsified time-dependent Fourier neural operators for fusion simulations

This paper presents a sparsified Fourier neural operator for coupled time-dependent partial differential equations (ST-FNO) as an efficient machine learning surrogate for fluid and particle-based fusion codes such as NIMROD (Non-Ideal Magnetohydrodynamics with Rotation - Open Discussion) and GTC (Gyrokinetic Toroidal Code). ST-FNO leverages the structures in the governing equations and utilizes neural operators to represent Green's function-like numerical operators in the corresponding numerical solvers. Once trained, ST-FNO can rapidly and accurately predict dynamics in fusion devices compared with first-principle numerical algorithms. In general, ST-FNO represents an efficient and accurate machine learning surrogate for numerical simulators for multi-variable nonlinear time-dependent partial differential equations, with the proposed architectures and loss functions. The efficacy of ST-FNO has been demonstrated using quiescent H-mode simulation data from NIMROD and kink-mode simulation data from GTC. The ST-FNO H-mode results show orders of magnitude reduction in memory and central processing unit usage in comparison with the numerical solvers in NIMROD when computing fields over a selected poloidal plane. The ST-FNO kink-mode results achieve a factor of 2 reduction in the number of parameters compared to baseline FNO models without accuracy loss.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Compact Ferroelectric Programmable Majority Gate for Compute-in-Memory Applications

In this study, a compact and novel ferroelectric (FE) programmable majority gate is proposed and its novel application in Binary Neural Network (BNNs) is investigated. We demonstrate: i) by integrating N metal-ferroelectric-metal (MFM) capacitors on the gate of a transistor (1T-N-MFM structure), a nonvolatile and programmable majority (MAJ) gate that performs MAJ of AND between the gate input and polarization is realized; ii) validation the functionality of our 3-input MAJ of AND gate through comprehensive theoretical and experimental investigations; iii) a compact implementation of 3-input MAJ of XNOR gate that leverages only five of our 3-input MAJ of AND gates connected in parallel; iv) application of MAJ of XNOR gates to replace the XNOR gates and the first layer of the adder tree in the BNNs for up to 21x area saving on top of eliminating the energy-hungry memory accesses due to the compute-in-memory nature.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2013

High Fidelity Computational Analysis of CO2 Trapping at Pore Scales (Final Technical Report)

With an alarming rise in carbon dioxide (CO2) emission from anthropogenic sources, CO2 sequestration has become an attractive choice to mitigate the emission. Some popular storage media for CO 2 are oil reservoirs, deep coal-bed, and deep oceanic-beds. These have been used for the long term CO 2 storage. Due to special lowering viscosity and surface tension property of CO 2 , it has been widely used for enhanced oil recovery. The sites for CO 2 sequestration or enhanced oil recovery mostly consist of porous rocks. Lack of knowledge of molecular mobility under confinement and molecule-surface interactions between CO2 and natural porous media results in generally governed by unpredictable absorption kinetics and total absorption capacity for injected fluids, and therefore, constitutes barriers to the deployment of this technology. Therefore, it is important to understand the flow dynamics of CO 2 through the porous microstructures at the finest scale (pore-scale) to accurately predict the storage potential and long-term dynamics of the sequestered CO 2 . This report discusses about pore-network flow modeling approach using variational method and analyzes simulated results this method simulations at pore-scales for idealized network and using Berea Sandstone CT scanned images. Variational method provides a promising way to study the kinetic behavior and storage potential at the pore scale in the presence of other phases. The current study validates variational solutions for single and two-phase Newtonian and single phase non-Newtonian flow through angular pores for special geometries whose analytical and/or empirical solutions are known. The hydraulic conductance for single phase flow through a triangular duct was also validated against empirical results derived from lubricant theory.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Networked Microgrids Scoping Study

Much like individual microgrids, the range of opportunities and potential architectures of networked microgrids is very diverse. The goals of this scoping study are to provide an early assessment of research and development needs by examining the benefits of, risks created by, and risks to networked microgrids. At this time there are very few, if any, examples of deployed microgrid networks. In addition, there are very few tools to simulate or otherwise analyze the behavior of networked microgrids. In this setting, it is very difficult to evaluate networked microgrids systematically or quantitatively. At this early stage, this study is relying on inputs, estimations, and literature reviews by subject matter experts who are engaged in individual microgrid research and development projects, i.e., the authors of this study The initial step of the study gathered input about the potential opportunities provided by networked microgrids from these subject matter experts. These opportunities were divided between the subject matter experts for further review. Part 2 of this study is comprised of these reviews. Part 1 of this study is a summary of the benefits and risks identified in the reviews in Part 2 and synthesis of the research needs required to enable networked microgrids.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2024

Towards Exascale Astrophysics of Mergers and Supernovae (TEAMS)

The major goals of the TEAMS project are (i) to improve the modeling of many of the suggested astrophysical sites of the r‐process, as well as some potential p‐process sites, (ii) to use our models to support and guide the experimental efforts at FRIB and similar facilities, and (iii) to use our tools to cement our understanding of the roles that massive stars play in galactic chemical evolution. As part of the TEAMS project, Mezzacappa (UTK, Reddy (UW), Surman (ND), and Steiner (UTK) are (i) generating equations of state and neutrino opacities for simulations of core‐collapse supernovae and neutron star mergers which are more faithful to current understanding of the nucleon‐nucleon interaction, (ii) integrating those new equations of state and neutrino opacities into new simulation codes being developed, (iii) performing detailed nuclear reaction network post‐processing to determine abundances from simulations and (iv) quantifying the impact of nuclear physics uncertainties on r‐process abundances.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1995

Adaptive Optimization of Aircraft Engine Performance Using Neural Networks

Preliminary results are presented on the development of an adaptive neural network based control algorithm to enhance aircraft engine performance. This work builds upon a previous National Aeronautics and Space Administration (NASA) effort known as Performance Seeking Control (PSC). PSC is an adaptive control algorithm which contains a model of the aircraft's propulsion system which is updated on-line to match the operation of the aircraft's actual propulsion system. Information from the on-line model is used to adapt the control system during flight to allow optimal operation of the aircraft's propulsion system (inlet, engine, and nozzle) to improve aircraft engine performance without compromising reliability or operability. Performance Seeking Control has been shown to yield reductions in fuel flow, increases in thrust, and reductions in engine fan turbine inlet temperature. The neural network based adaptive control, like PSC, will contain a model of the propulsion system which will be used to calculate optimal control commands on-line. Hopes are that it will be able to provide some additional benefits above and beyond those of PSC. The PSC algorithm is computationally intensive, it is valid only at near steady-state flight conditions, and it has no way to adapt or learn on-line. These issues are being addressed in the development of the optimal neural controller. Specialized neural network processing hardware is being developed to run the software, the algorithm will be valid at steady-state and transient conditions, and will take advantage of the on-line learning capability of neural networks. Future plans include testing the neural network software and hardware prototype against an aircraft engine simulation. In this paper, the proposed neural network software and hardware is described and preliminary neural network training results are presented.

Simon, Donald L.↗