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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Real-Sim Flexible Interface for X-in-the-loop Simulation (FIXS)

Real-Sim is a multi-resolution X-in-the-loop simulation framework to support inclusive testing and evaluation of CAVs before actual implementation in the real world. Real-Sim framework connects different simulation components and integrates various traffic and vehicle simulation tools, virtual environments, and XIL systems through a Flexible Interface for XIL Simulation (FIXS). Connections among different tools are transparent to users and handled by the interface behind the scenes. Co-simulation of various vehicle and traffic simulation tools with different XIL systems can be easily achieved and become a transparent "plug-and-play" process to users.

Shao, Yunli (0000000185287925)↗
DOE OSTI2020

Xyce Case Study

With the elimination of underground nuclear testing and declining defense budgets, science-based stockpile stewardship requires increased reliance on high performance modeling and simulation of weapon systems. Today's weapon systems are comprised of various electrical components and systems. As a result, there is a need for tools that will allow the use of massively parallel modeling and simulation techniques on high performance computers in existing and future weapons' electrical systems models. The Xyce Parallel Electronic Simulator is a SPICE (Simulation Program with Integrated Circuit Emphasis)- compatible circuit simulator designed to run on large-scale parallel computing platforms, though it can also execute efficiently on a variety of architectures including single processor workstations. As a mature platform for large-scale parallel circuit simulation, Xyce supports standard capabilities available in commercial simulators, in addition to various devices and models specific to Sandia's needs. Specifically, Xyce aids in the design and verification of electrical and electronic circuits and systems prior to weapons' manufacturing and deployment.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2020

Xyce Case Study

With the elimination of underground nuclear testing and declining defense budgets, science-based stockpile stewardship requires increased reliance on high performance modeling and simulation of weapon systems. Today's weapon systems are comprised of various electrical components and systems. As a result, there is a need for tools that will allow the use of massively parallel modeling and simulation techniques on high performance computers in existing and future weapons' electrical systems models. The Xyce Parallel Electronic Simulator is a SPICE (Simulation Program with Integrated Circuit Emphasis)- compatible circuit simulator designed to run on large-scale parallel computing platforms, though it can also execute efficiently on a variety of architectures including single processor workstations. As a mature platform for large-scale parallel circuit simulation, Xyce supports standard capabilities available in commercial simulators, in addition to various devices and models specific to Sandia's needs. Specifically, Xyce aids in the design and verification of electrical and electronic circuits and systems prior to weapons' manufacturing and deployment.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2011

Designing power system simulators for the smart grid: combining controls, communications, and electro-mechanical dynamics

Open source software has a leading role in research on simulation technology for electrical power systems. Research simulators demonstrate new features for which there is nascent but growing demand not yet provided for by commercial simulators. Of particular interest is the inclusion of models of software-intensive and communication-intensive controls in simulations of power system transients. This paper describes two features of the ORNL power system simulator that help it meet this need. First is its use of discrete event simulation for all aspects of the model: control, communication, and electro-mechanical dynamics. Second is an interoperability interface that enables the ORNL power system simulator to be integrated with existing, discrete event simulators of digital communication systems. The paper concludes with a brief discussion of how these aspects of the ORNL power system simulator might be inserted into production-grade simulation tools.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2014

Simulating signatures of two-dimensional electronic spectra of the Fenna-Matthews-Olson complex: By using a numerical path integral

A framework for simulating electronic spectra from photon-echo experiments is constructed by using a numerical path integral technique. This method is non-Markovian and nonperturbative and, more importantly, is not limited by a fixed form of the spectral density functions of the environment. Next, a two-dimensional (2D) third-order electronic spectrum of a dimer system is simulated. The spectrum is in agreement with the experimental and theoretical results previously reported [for example, M. Khalil, N. Demirdöven, and A. Tokmakoff, Phys. Rev. Lett. 90, 047401 (2003)]. Finally, a 2D third-order electronic spectrum of the Fenna-Matthews-Olson (FMO) complex is simulated by using the Debye, Ohmic, and Adolphs and Renger spectral density functions. It is shown that this method can clearly produce the spectral signatures of the FMO complex by using only the Adolphs and Renger spectral density function. Plots of the evolution of the diagonal and cross-peaks show that they are oscillating with the population time.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Interface design of VSOP'94 computer code for safety analysis

Today, most software applications, also in the nuclear field, come with a graphical user interface. VSOP'94 (Very Superior Old Program), was designed to simplify the process of performing reactor simulation. VSOP is a integrated code system to simulate the life history of a nuclear reactor that is devoted in education and research. One advantage of VSOP program is its ability to calculate the neutron spectrum estimation, fuel cycle, 2-D diffusion, resonance integral, estimation of reactors fuel costs, and integrated thermal hydraulics. VSOP also can be used to comparative studies and simulation of reactor safety. However, existing VSOP is a conventional program, which was developed using Fortran 65 and have several problems in using it, for example, it is only operated on Dec Alpha mainframe platforms and provide text-based output, difficult to use, especially in data preparation and interpretation of results. We develop a GUI-VSOP, which is an interface program to facilitate the preparation of data, run the VSOP code and read the results in a more user friendly way and useable on the Personal 'Computer (PC). Modifications include the development of interfaces on preprocessing, processing and postprocessing. GUI-based interface for preprocessing aims to provide a convenience way in preparing data. Processing interface is intended to provide convenience in configuring input files and libraries and do compiling VSOP code. Postprocessing interface designed to visualized the VSOP output in table and graphic forms. GUI-VSOP expected to be useful to simplify and speed up the process and analysis of safety aspects.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2013

THE MASS OF THE FIRST STARS

We perform a three-dimensional radiation hydrodynamics simulation to investigate the formation of the first stars from the initial collapse of a primordial gas cloud to the formation and growth of protostars. The simulation is integrated until {approx}0.1 Myr after the formation of the primary protostar, by which time the protostars have already settled onto the main sequence. This work represents the first attempt at simulating the first episodes of star formation, taking into account the ultraviolet radiative feedback effect from multiple protostars as well as the three-dimensional effects of the fragmentation of the accretion disk. We find that the mass accretion onto Population III protostars is significantly suppressed by their radiative feedback. As a result, we find five stars formed in this particular simulation. The final masses of the stars are {approx}< 60 M{sub Sun }, including a star of 4.4 M{sub Sun }. Formation of such a star hints at the existence of even lower-mass stars that would live today.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Efficient derivative computation for unsteady fatigue-constrained nonlinear aero-structural wind turbine blade optimization

Gradient-based optimization offers significant efficiency advantages for wind turbine blade design, but its application has often been limited by the cost and accuracy of finite-difference derivative calculations, especially when fatigue constraints are considered. In this work, we systematically compare and evaluate four differentiation techniques, namely algorithmic differentiation, implicit differentiation, sparsity exploitation, and parallelization, to determine their effectiveness in computing accurate gradients through time-domain aero-structural simulations. By integrating these techniques with unsteady nonlinear aerodynamic and structural models, we develop software designed for accurate gradient computation. We show that combining these techniques addresses memory and runtime challenges associated with long simulations required by design load cases. Specifically, the most effective combination reduces derivative computation wall time by over an order of magnitude compared to finite differencing while maintaining superior accuracy. We demonstrate this approach in a proof-of-concept aero-structural optimization of a wind turbine blade that improves the cost of energy by 12.78 %. This comparative study establishes a viable approach for fatigue-aware blade design that balances computational efficiency with modeling accuracy.

17 WIND ENERGY↗
DOE OSTI2015

Heat loads to divertor nearby components from secondary radiation evolved during plasma instabilities

A fundamental issue in tokamak operation related to power exhaust during plasma instabilities is the understanding of heat and particle transport from the core plasma into the scrape-off layer and to plasma-facing materials. During abnormal and disruptive operation in tokamaks, radiation transport processes play a critical role in divertor/edge-generated plasma dynamics and are very important in determining overall lifetimes of the divertor and nearby components. This is equivalent to or greater than the effect of the direct impact of escaped core plasma on the divertor plate. We have developed and implemented comprehensive enhanced physical and numerical models in the upgraded HEIGHTS package for simulating detailed photon and particle transport in the evolved edge plasma during various instabilities. The paper describes details of a newly developed 3D Monte Carlo radiation transport model, including optimization methods of generated plasma opacities in the full range of expected photon spectra. Response of the ITER divertor's nearby surfaces due to radiation from the divertor-developed plasma was simulated by using actual full 3D reactor design and magnetic configurations. We analyzed in detail the radiation emission spectra and compared the emission of both carbon and tungsten as divertor plate materials. The integrated 3D simulation predicted unexpectedly high damage risk to the open stainless steel legs of the dome structure in the current ITER design from the intense radiation during a disruption on the tungsten divertor plate.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

THE INFLUENCE OF OUTER SOLAR SYSTEM ARCHITECTURE ON THE STRUCTURE AND EVOLUTION OF THE OORT CLOUD

We study the influence of outer solar system architecture on the structural evolution of the Oort Cloud (OC) and the flux of Earth-crossing comets. In particular, we seek to quantify the role of the giant planets as ''planetary protectors''. To do so, we have run simulations in each of four different planetary mass configurations to understand the significance of each of the giant planets. Because the outer planets modify the structure of the OC throughout its formation, we integrate each simulation over the full age of the solar system. Over this time, we follow the evolution of cometary orbits from their starting point in the protoplanetary disk to their injection into the OC to their possible re-entry into the inner planetary region. We find that the overall structure of the OC, including the location of boundaries and the relative number of comets in the inner and outer parts, does not change significantly between configurations; however, as planetary mass decreases, the trapping efficiency (TE) of comets into the OC and the flux of comets into the observable region increases. We determine that those comets that evolve onto Earth-crossing orbits come primarily from the inner OC but show no preference for initial protoplanetary disk location. We also find that systems that have at least a Saturn-mass object are effective at deflecting possible Earth-crossing comets but the difference in flux between systems with and without such a planet is less than an order of magnitude. We conclude by discussing the individual roles of the planets and the implications of incorporating more realistic planetary accretion and migration scenarios into simulations, particularly on existing discrepancies between low TE and the mass of the protoplanetary disk and on determining the structural boundaries of the OC.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Exploring far-from-equilibrium ultrafast polarization control in ferroelectric oxides with excited-state neural network quantum molecular dynamics

Ferroelectric materials exhibit a rich range of complex polar topologies, but their study under far-from-equilibrium optical excitation has been largely unexplored because of the difficulty in modeling the multiple spatiotemporal scales involved quantum-mechanically. To study optical excitation at spatiotemporal scales where these topologies emerge, we have performed multiscale excited-state neural network quantum molecular dynamics simulations that integrate quantum-mechanical description of electronic excitation and billion-atom machine learning molecular dynamics to describe ultrafast polarization control in an archetypal ferroelectric oxide, lead titanate. Far-from-equilibrium quantum simulations reveal a marked photo-induced change in the electronic energy landscape and resulting cross-over from ferroelectric to octahedral tilting topological dynamics within picoseconds. The coupling and frustration of these dynamics, in turn, create topological defects in the form of polar strings. The demonstrated nexus of multiscale quantum simulation and machine learning will boost not only the emerging field of ferroelectric topotronics but also broader optoelectronic applications.

36 MATERIALS SCIENCE↗
DOE OSTI2018

An Adaptive Timestepping Algorithm for Particle Time Integration in Coupled CFD-DEM Simulations

Coupled Computational Fluid Dynamics(CFD) - Discrete Element Method (DEM) models provide an accurate description of multiphase physical systems where a granular phase exists in an underlying continuous medium. The time integration of the granular phase in these simulations are typically handled using an explicit time integration scheme with a global time step that is much smaller than fluid time scales, in order to resolve inter-particle collisions. An adapative time integration technique that avoids this global constraint for the granular phase is presented in this work. The algorithm involves the use of a local time stepping approach to resolve collisional time scales for only a subset of particles that are in close proximity to potential collision partners, thereby resulting in substantial reduction of computational cost. This approach is observed to be 2-3X faster than traditional explicit methods for problems that involve both dense and dilute regions, while maintaining the same level of accuracy.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Final Report for Project "Framework Application for Core-Edge Transport Simulations (FACETS)"

This is the final report for the Colorado State University Component of the FACETS Project. FACETS was focused on the development of a multiphysics, parallel framework application that could provide the capability to enable whole-device fusion reactor modeling and, in the process, the development of the modeling infrastructure and computational understanding needed for ITER. It was intended that FACETS be highly flexible, through the use of modern computational methods, including component technology and object oriented design, to facilitate switching from one model to another for a given aspect of the physics, and making it possible to use simplified models for rapid turnaround or high-fidelity models that will take advantage of the largest supercomputer hardware. FACETS was designed in a heterogeneous parallel context, where different parts of the application can take advantage through parallelism based on task farming, domain decomposition, and/or pipelining as needed and applicable. As with all fusion simulations, an integral part of the FACETS project was treatment of the coupling of different physical processes at different scales interacting closely. A primary example for the FACETS project is the coupling of existing core and edge simulations, with the transport and wall interactions described by reduced models. However, core and edge simulations themselves involve significant coupling of different processes with large scale differences. Numerical treatment of coupling is impacted by a number of factors including, scale differences, form of information transferred between processes, implementation of solvers for different codes, and high performance computing concerns. Operator decomposition involving the computation of the individual processes individually using appropriate simulation codes and then linking/synchronizing the component simulations at regular points in space and time, is the defacto approach to high performance simulation of multiphysics, multiscale systems. Various forms of operator decomposition are used in nearly all fusion simulations. However, operator decomposition generally has a complex effect on accuracy and stability of numerical simulations. Yet, these effects can be difficult to detect. The Colorado State University component of the FACETS team led by P.I.D. Estep was focused on analyzing the effects of operator decomposition on fusion simulations. The approach was based on a posteriori error analysis employing adjoint problems, computable residuals, and variational analysis to produce accurate computational error estimates for quantities of interest. Computable residuals are used to quantify the effects of various discretization choices. The generalized Greens function satisfying the adjoint problem quantities the effects of stability. Technical issues to be addressed included: (1) defining appropriate adjoint operators for operator decomposition discretizations; (2) determining the appropriate residuals for the multifaceted aspects involved with multiphysics discretizations; (3) producing the estimates within the computational framework of existing fusion codes; (4) carrying out the analysis for discretizations used in fusion simulations; and (5) devising efficient approaches to mitigating the effects of discretization. This report provides a summary of the accomplished research and a detailed description of personnel, activities, outcomes and achievements.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Design, modeling and simulation of nuclear-powered integrated energy systems with cascaded heating applications

Nuclear-renewable integrated energy systems (IES) consist of a variety of energy generation and conversion technologies and can be used to meet heterogeneous end uses (e.g., electricity, heat, and cooling demands). In addition to supply-demand balance, end-use heat demands usually require heat supply of certain temperature ranges. The effective and efficient utilization of heat produced within an IES is, therefore, a critical challenge. Here, this paper examines design options of an IES that includes heating processes of multiple temperature grades. We investigate a cascaded design configuration, where the remaining residual heat after high-grade heating processes [e.g., hydrogen production through high-temperature steam electrolysis (HTSE)] is recovered to meet the low-grade heating needs [e.g., district heating (DH)]. Additionally, a thermal energy storage system is integrated into the DH system to address the imbalance between heat supply and demand. This paper primarily focuses on the design and modeling of the proposed system and evaluates its operation with a 24-h transient process simulation using a DH demand profile with hourly resolution. The results indicate that the residual heat from the HTSE exhaust is insufficient for the DH demand, and additional topping heat directly from the reactor process steam is needed. Furthermore, the inclusion of thermal energy storage within the DH system provides the necessary balance between thermal generation and demand, thereby ensuring a consistent rated temperature of the DH supply water. This approach helps minimize the control actions needed on the reactor side.

08 HYDROGEN↗
DOE OSTI2013

A Mechanistic Understanding of Allosteric Immune Escape Pathways in the HIV-1 Envelope Glycoprotein

The HIV-1 envelope (Env) spike, which consists of a compact, heterodimeric trimer of the glycoproteins gp120 and gp41, is the target of neutralizing antibodies. However, the high mutation rate of HIV-1 and plasticity of Env facilitates viral evasion from neutralizing antibodies through various mechanisms. Mutations that are distant from the antibody binding site can lead to escape, probably by changing the conformation or dynamics of Env; however, these changes are difficult to identify and define mechanistically. Here we describe a network analysis-based approach to identify potential allosteric immune evasion mechanisms using three known HIV-1 Env gp120 protein structures from two different clades, B and C. First, correlation and principal component analyses of molecular dynamics (MD) simulations identified a high degree of longdistance coupled motions that exist between functionally distant regions within the intrinsic dynamics of the gp120 core, supporting the presence of long-distance communication in the protein. Then, by integrating MD simulations with network theory, we identified the optimal and suboptimal communication pathways and modules within the gp120 core. The results unveil both strain-dependent and -independent characteristics of the communication pathways in gp120. We show that within the context of three structurally homologous gp120 cores, the optimal pathway for communication is sequence sensitive, i.e. a suboptimal pathway in one strain becomes the optimal pathway in another strain. Yet the identification of conserved elements within these communication pathways, termed inter-modular hotspots, could present a new opportunity for immunogen design, as this could be an additional mechanism that HIV-1 uses to shield vulnerable antibody targets in Env that induce neutralizing antibody breadth.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Interface capturing simulations of bubble population effects in PWR subchannels

As the computational power of high-performance computing (HPC) facilities grows, so too does the feasibility of using first principle based simulation to study turbulent two-phase flows within complex pressurized water reactor (PWR) geometries. Direct numerical simulation (DNS), integrated with an interface capturing method, allows for the collection of high-fidelity numerical data using advanced analysis techniques. The research presented here employs the massively parallel, finite-element based, unstructured mesh code, PHASTA, to simulate a set of two-phase bubbly flows through PWR subchannel geometries including auxiliary structures (spacer grids and mixing vanes). The main objective of the presented work is to analyze bubble dynamics and turbulence interactions at varying bubble concentrations to support the development of advanced two-phase flow closure models. Turbulent two-phase flows in PWR subchannels were simulated at hydraulic Reynolds numbers of 81,000 with bubble concentrations of 3%–15% by gas volume fraction (768–3928 resolved bubbles, respectively) and compared against a 1% void fraction case (262 bubbles) that had been previously simulated. The finite element mesh utilized for the study at higher bubble concentrations was composed of 1.55 billion elements, compared to the previous study which employed 1.11 billion elements, ensuring all turbulence scales and individual bubbles within the flow are fully resolved. For each case, the resolved initial bubble size was 0.65 mm in diameter (resolved with 25 grid points across the diameter). The simulations were analyzed to find flow features such as the mean velocity profile, bubble relative velocity and the effect of the bubbles on the turbulent conditions.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Improved Weld Residual Stress Modeling System in BlackBear

This report presents enhancements to the MOOSE-based BlackBear application aimed at improving its capability to simulate welding and other thermo-mechanical manufacturing processes. Two primary avenues of improvement are pursued. First, to enhance user accessibility, we introduce a centralized default block restriction mechanism that ensures coverage checks are performed within user-specified default blocks. This default setting is applied consistently to all block-describable objects, such as variables, kernels, and more. In addition, we develop a modular action for moving heat source simulations, which integrates path file parsing, subdomain modification, and heat source kernel enforcement into a single, streamlined configuration. Second, to improve solver robustness, we implement an alternative method for assigning initial conditions to the updated active domain during the simulation, thereby enhancing convergence behavior. To validate the framework, we design and conduct several benchmark simulations, including heat conduction with progressive material addition, linear elasticity with time-dependent material deposition, and viscoplasticity model with isotropic hardening under similar conditions. Finally, we demonstrate the effectiveness of the proposed framework through large-scale thermo-mechanical welding simulations in both two and three dimensions.

42 ENGINEERING↗