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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 1,621 records · Page 90
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Visualization of Jet Impingement and Ignition in a Piston-Cylinder Chamber

The transportation sector accounts for almost a third of the United States energy consumption. We are developing predictive simulations of the complex in-cylinder processes of internal combustion engines to improve performance and decrease pollutant emissions. Using volume rendering, we provide a first look at the jet impingement and ignition inside a piston-cylinder chamber. Through the visualization, we were able to construct a complete 3D picture of the jet impingement on the piston-bowl walls leading to the formation of pockets of auto-ignition of fuel-air mixture. These auto-ignition pockets subsequently lead to flame stabilization releasing the chemical energy for conversion to useful work. A detailed physical picture of flame stabilization as provided by the visualization techniques presented in this study help in the design next-generation internal combustion engines.

91 SC - Advanced Scientific Computing Reseach (ASC↗
DOE OSTI2017

Variance Estimation in Monte Carlo Eigenvalue Simulations Using Spectral Analysis Method

The Monte Carlo (MC) method is the 'gold standard' for performing nuclear reactor calculations and criticality safety analyses because of its ability to handle complex geometries and physics. Reactor and criticality safety analyses require solving eigenvalue problems in complex nuclear systems. Once a stationary fission source distribution is obtained in MC simulations, the sample mean of many stationary cycles is calculated. The MC simulation sample mean is typically referred to as a tally. Variance, or standard deviation, of the sample mean/tally is needed to indicate the level of statistical uncertainty in the simulation and to understand the convergence of the sample mean. Current MC codes typically use sample variance to estimate the statistical uncertainty of the simulation and assume that the MC stationary cycles are independent. However, it is known that cycles are correlated, and estimators of the variance that ignore these correlations systematically underestimate the variance. In this paper, we propose a novel method in the Fourier frequency domain to estimate the variance of the sample mean in MC eigenvalue calculations. Results indicate that the proposed estimator can be unbiased compared to the real variance. The proposed estimator requires minimal additional computing effort.

42 ENGINEERING↗
DOE OSTI2019

Simulation-Based Improvement in the Models for Tool-Inventory Management at Manufacturing Plants

Tool-inventory management at manufacturing plants is of great theoretical and practical importance. The main management problem here is that it is impossible to take precise account of all the changes in the tool stock for the basic production process. The relevant dynamics may be random as a consequence of the simultaneous action of several factors. In the present work, attention focuses on statistical modeling, which allows many factors to be taken into account and permits the creation of a more precise model of planning, production, and tool consumption at an industrial enterprise.

42 ENGINEERING↗
DOE OSTI2023

A taxonomy of constraints in black-box simulation-based optimization

The types of constraints encountered in black-box simulation-based optimization problems differ significantly from those addressed in nonlinear programming. Here, we introduce a characterization of constraints to address this situation. We provide formal definitions for several constraint classes and present illustrative examples in the context of the resulting taxonomy. This taxonomy, denoted KARQ, is useful for modeling and problem formulation, as well as optimization software development and deployment. It can also be used as the basis for a dialog with practitioners in moving problems to increasingly solvable branches of optimization.

42 ENGINEERING↗
DOE OSTI2018

Phase field simulation of martensitic transformation in pre-strained nanocomposite shape memory alloys

We show in this paper how strain engineering alters the fundamental characteristic of a martensitic transformation (MT) and gives it a new set of properties including large quasi-linear elastic strain response with nearly vanishing hysteresis and low elastic modulus. The work is motivated and inspired by a recent experimental study on elastic and inelastic (transformation) strain matching in a pre-strained nano-composite with Nb nanowires embedded in a NiTi shape memory alloy matrix. In particular, we demonstrate by computer simulation that dislocations at Nb/NiTi interfaces produced by the pre-straining are responsible for the unprecedented properties. Microstructural evolution captured in the simulations reveals that local stress fields associated with the dislocations regulate the nucleation and growth of martensite, turning the otherwise sharp, strong first-order transition into a continuous, high-order like transition. The simulations predict that the stress-strain hysteresis and modulus of the composite decrease with increasing amount of pre-strain, which agrees well with the experimental measurement. This study suggests a design strategy by introducing non-uniform stress fields for enhanced properties of shape memory alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2024

The MOOSE fluid properties module

The Fluid Properties module within the Multiphysics Object-Oriented Simulation Environment (MOOSE) is used to compute fluid properties for numerous applications, ranging from nuclear reactor thermal hydraulics to geothermal energy. Those applications drove the development of the module to enable numerous different fluid equations of states, property lookups with primitive and conserved flow variable to cater to pressure and density-driven solvers, and an object-oriented design facilitating expansion and maintenance. Each fluid property is implemented in its own class but inherits capabilities such as automatic differentiation, automated out-of-bounds handling or variable conversion capabilities. Here, this paper presents the module, its design, its user and developer interface, its content in terms of fluids and properties, and several of its applications showing its major role in the MOOSE simulation ecosystem.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

MBX: A many-body energy and force calculator for data-driven many-body simulations

Many-Body eXpansion (MBX) is a C++ library that implements many-body potential energy functions (PEFs) within the “many-body energy” (MB-nrg) formalism. MB-nrg PEFs integrate an underlying polarizable model with explicit machine-learned representations of many-body interactions to achieve chemical accuracy from the gas to the condensed phases. MBX can be employed either as a stand-alone package or as an energy/force engine that can be integrated with generic software for molecular dynamics and Monte Carlo simulations. MBX is parallelized internally using Open Multi-Processing and can utilize Message Passing Interface when available in interfaced molecular simulation software. In this study, MBX enables classical and quantum molecular simulations with MB-nrg PEFs, as well as hybrid simulations that combine conventional force fields and MB-nrg PEFs, for diverse systems ranging from small gas-phase clusters to aqueous solutions and molecular fluids to biomolecular systems and metal-organic frameworks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

American Society of Composites, 32nd Technical Conference

Resin transfer molding (RTM) has become increasingly popular for the manufacturing of composite parts. To enable high volume manufacturing and obtain good quality parts at an acceptable cost to automotive industry, accurate process simulation tools are necessary to optimize the process conditions. Towards that goal, General Motors and the ESI-group are involved in developing a state of the art process simulation tool for composite manufacturing in a project supported by the Department of Energy. This paper describes the modeling of various stages in resin transfer molding such as resin injection, resin curing, and part distortion. An instrumented RTM system located at the General Motors Research and Development center was used to perform flat plaque molding experiments. The experimental measurements of fill time, in-mold pressure versus time, cure variation with time, and part deformation were compared with the model predictions and very good correlations were observed.

42 ENGINEERING↗
DOE OSTI2026

Parametric reduced order models for graded lattice structures

Graded lattice structures, characterized by smoothly varying mechanical properties, hold significant promise for optimizing material distribution in advanced engineering applications. However, accurately modeling these structures poses substantial computational challenges due to the continuous geometric variations within their unit cells. Here, to address these challenges, this paper introduces a novel Efficient Reduced Order Model (EROM) that integrates the Matrix Discrete Empirical Interpolation Method (MDEIM) and Discrete Empirical Interpolation Method (DEIM) with polynomial regression to efficiently manage geometric parametrization in lattice structures. Unlike traditional reduced order models (ROMs) that require extensive precomputed libraries for each geometric configuration, our approach enables continuous geometric variations through a flexible algebraic formulation, significantly reducing computational costs while preserving high accuracy. The method constructs projection matrices for individual unit cells that can be efficiently assembled into global systems, leveraging the repetitive nature of lattice structures. Numerical studies demonstrate that our EROM achieves displacement errors below 1% and von Mises stress prediction errors below 4%, coupled with computational speedups exceeding two orders of magnitude compared to full-order simulations. The proposed method's modularity and scalability make it particularly suitable for design optimization and real-time simulation of functionally graded lattice structures, with applications spanning aerospace to biomedical engineering.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2016

Design of a multi beam klystron cavity from its single beam parameters

The klystron is a well-known microwave amplifier which uses kinetic energy of an electron beam for amplification of the RF signal. There are some limitations of conventional single beam klystron such as high operating voltage, low efficiency and bulky size at higher power levels, which are very effectively handled in Multi Beam Klystron (MBK) that uses multiple low purveyance electron beams for RF interaction. Each beam propagates along its individual transit path through a resonant cavity structure. Multi-Beam klystron cavity design is a critical task due to asymmetric cavity structure and can be simulated by 3D code only. The present paper shall discuss the design of multi beam RF cavities for klystrons operating at 2856 MHz (S-band) and 5 GHz (C-band) respectively. The design approach uses some scaling laws for finding the electron beam parameters of the multi beam device from their single beam counter parts. The scaled beam parameters are then used for finding the design parameters of the multi beam cavities. Design of the desired multi beam cavity can be optimized through iterative simulations in CST Microwave Studio.

42 ENGINEERING↗
DOE OSTI2015

Multi-scale Modeling of Plasticity in Tantalum.

In this report, we present a multi-scale computational model to simulate plastic deformation of tantalum and validating experiments. In atomistic/ dislocation level, dislocation kink- pair theory is used to formulate temperature and strain rate dependent constitutive equations. The kink-pair theory is calibrated to available data from single crystal experiments to produce accurate and convenient constitutive laws. The model is then implemented into a BCC crystal plasticity finite element method (CP-FEM) model to predict temperature and strain rate dependent yield stresses of single and polycrystalline tantalum and compared with existing experimental data from the literature. Furthermore, classical continuum constitutive models describing temperature and strain rate dependent flow behaviors are fit to the yield stresses obtained from the CP-FEM polycrystal predictions. The model is then used to conduct hydro- dynamic simulations of Taylor cylinder impact test and compared with experiments. In order to validate the proposed tantalum CP-FEM model with experiments, we introduce a method for quantitative comparison of CP-FEM models with various experimental techniques. To mitigate the effects of unknown subsurface microstructure, tantalum tensile specimens with a pseudo-two-dimensional grain structure and grain sizes on the order of millimeters are used. A technique combining an electron back scatter diffraction (EBSD) and high resolution digital image correlation (HR-DIC) is used to measure the texture and sub-grain strain fields upon uniaxial tensile loading at various applied strains. Deformed specimens are also analyzed with optical profilometry measurements to obtain out-of- plane strain fields. These high resolution measurements are directly compared with large-scale CP-FEM predictions. This computational method directly links fundamental dislocation physics to plastic deformations in the grain-scale and to the engineering-scale applications. Furthermore, direct and quantitative comparisons between experimental measurements and simulation show that the proposed model accurately captures plasticity in deformation of polycrystalline tantalum.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Thermo-Hydro-Mechanical Modeling of Brine Migration in a Heated Borehole Test in Bedded Salt

Abstract This research paper focuses on the thermo-hydro-mechanical (THM) modeling of brine migration in a heated borehole test conducted as part of the ongoing Brine Availability Test in Salt (BATS) at the Waste Isolation Pilot Plant (WIPP) in New Mexico. It is a component of the international collaboration project DECOVALEX-2023 (DEvelopment of COupled models and their VALidation against EXperiments), which aims to understand the THM processes governing brine flow in heated rock salt repositories through collaborative analysis by multiple research teams. Using the TOUGH–FLAC simulator, THM simulations were performed and compared with data from the BATS phase 1a. This experiment involved two identical horizontal-borehole arrays, one heated and one serving as a control, both equipped with sensor arrays. Analysis of measurements revealed water flow rate surges during heater power transitions, with the highest jump observed during cooling. Acoustic emission activity exhibited distinct patterns in response to heater power changes, suggesting that damage to rock salt is particularly pronounced during the cooling phase. The THM simulations successfully captured these phenomena, highlighting the significance of thermal effects, brine migration, and mechanical behavior in predicting brine availability in heated and damaged rock salt. Our modeling also revealed the critical interplay between heating and cooling-induced damage and its influence on flow properties, particularly affecting brine inflow estimation. Notably, we found that cooling-induced brine inflow spikes result from increased permeability due to tensile dilatancy. These findings have important implications for the development of robust containment strategies and enhance our understanding of the complex processes involved in repository performance.

58 GEOSCIENCES↗
DOE OSTI2020

Probing the Core–Shell Organization of Nanoconfined Methane in Cylindrical Silica Pores Using In Situ Small-Angle Neutron Scattering and Molecular Dynamics Simulations

Determining the structure of nanoconfined fluids is essential for predicting the fate of these fluids in subsurface geologic formations with nanoporous features and for engineering novel nanoporous materials for storing compressed gases. In this study, we probe the structure of nanoconfined methane at pressures in the range of 15–100 bar using in situ small-angle neutron scattering (SANS) measurements and molecular dynamics (MD) simulations. The structure of methane is probed in MCM-41 and SBA-15 with cylindrical pores and diameters of 3.3 and 6.8 nm, respectively. In situ SANS measurements and MD simulations showed that the confined methane molecules are organized in a core–shell structure, with the shell arising from the adsorption of methane molecules on the silica surface. The shell thicknesses of the adsorbed deuterated methane (CD4) molecules in MCM-41 obtained by SANS measurements are 1.4 ± 0.5, 2.1 ± 0.1, 3.2 ± 0.8, 4.0 ± 0.3, and 6.0 ± 0.7 Å at equilibrated pressures of 15.6, 35.6, 55.5, 73.3, and 95.7 bar, respectively. The shell thicknesses of the adsorbed CD4 layer in SBA-15 pores are 2.7 ± 0.5, 4.3 ± 0.7, 6.6 ± 0.7, 10.2 ± 0.3, and 14.6 ± 0.8 Å at equilibrated pressures of 15.5, 32.7, 52.4, 70, and 99.5 bar, respectively. These experimental results are in close agreement with the results predicted from MD simulations. Adsorption of methane molecules on the silica surfaces is primarily driven by van der Waals interactions between the methane molecules and the hydroxyl groups on the silica surface, while electrostatic interactions play a minor role. In conclusion, the experimental and simulation approaches described in this study provide fundamental insights into the organization of confined gases using methane as a specific example in the context of compressed fluid storage in natural and engineered materials for adaptive energy use.

03 NATURAL GAS↗
DOE OSTI2024

DECOVALEX-2023: Task D Final Report

Task D of DECOVALEX-2023 is focused on the simulation of the coupled thermal hydraulic-mechanical (THM) behaviour in the full-scale engineered barrier system (EBS). The Horonobe EBS experiment is the demonstration of the full-scale EBS in the underground research laboratory (URL) (performed by JAEA in the Horonobe URL in Japan). Task D consisted of the three steps, a preliminary step (Step 0), simulation of the laboratory tests (Step 1) and simulation of the in-situ full-scale EBS experiment (Step 2). Since the Horonobe EBS experiment demonstrates the vertical emplacement option of the EBS, the experiment gallery is also backfilled with the backfill material. Therefore, interaction between the EBS and the backfill material can also be demonstrated, such as deformation (change of density) of the buffer material. The underground water in the Horonobe URL is saline. This fact adds chemical processes to THM behaviour. For example, mechanical properties (such as swelling pressure of the buffer material and backfill material) and hydraulic properties (such as permeability of the buffer material and backfill material) change depending on the water chemistry. Task D was therefore a challenging Task focused on not only the relatively simple THM behaviour but also complex THM behaviour including chemical processes. Six research teams (BGR, CAS, JAEA, KAERI, SNL and Taipower) participated the Task D. BGR, CAS, JAEA, KAERI and Taipower research teams selected a THM approach, while the SNL research team selected a TH approach. Step 1 involved the simulation of laboratory test results and was important to check the numerical codes developed by the research teams. Step 1 was divided into four sub steps. The simulation results through the Step 1 identified the parameters for simulation of the Step 2. Basic parameters of the materials (buffer material, backfill material, rock mass, concrete, sand) were provided by JAEA. Special parameters which research team needed were identified by back analysis of Step 1. Most notably the mechanical behaviour of swelling and displacement depended on the applied model (elastic model or elastoplastic model). Parameters such as Young’s modulus were found to need smaller values than characterised in the fundamental laboratory test results (Step 1-1, 1-2) for the elastic model. Although laboratory experiments are usually simple, test results contained some error. For example, if the saturation level is 100 % or higher, it should be considered an error. This situation was presented in the Step 1-3. A possible reason is that the buffer material is a mixture of bentonite and silica sand. When a specimen is cut to measure volume or weight, sand grains will affect the measurement data. In Step 2, boundary conditions such as temperature on the surface of the simulated overpack, heater power of the electrical heaters installed in the simulated overpack, injection pressure and inflow rate of the test water, were applied. The outer boundary conditions can be selected using measured data (injection pressure and inflow rate of the test water that is controlled by the injection systems installed in the sand layer around the buffer material and in the boundary between backfill material and concrete support). Since such measured data has some noise, research teams developed their own simplified boundary conditions. Inner boundary conditions can be selected using measured data as heater power and temperature on the surface of the simulated overpack. These data also contain some noise, so research teams developed their own simplified developed boundary conditions. Task D validated various approaches thorough the simulation of the in-situ full scale EBS system including backfill of the gallery: variations in the coupling processes (THM or THC), analysis codes, and boundary conditions. Temperature distribution in the buffer material was simulated well by all research teams. This means thermal behaviour is not sensitive to the simulation approaches. Although the water content distribution on the outside of the buffer material was well simulated by all research teams, the simulation results differ from the measured values inside the buffer material (at the centre and inside, near the simulated overpack). The buffer material is made from tap water, but in the in-situ experiment, saline groundwater infiltrates the buffer material. Therefore, the selection of the hydraulic parameters of the buffer material greatly affects the simulation results of the re saturation behaviour of the buffer material. In the Horonobe EBS experiment, measured values suitable for validating the simulation results were not obtained near the simulated overpack. When simulating the pressure and deformation of the buffer material, the measurement data is easily affected by the installation conditions of the measurement sensors, so verifying the measurement data itself remains an issue. Mechanical simulation results differ depending on whether they are considered as elastic or elastoplastic phenomena. The accuracy of measured in-situ data can be assessed by detailed analysis comparing sampling specimen analysis and measured data. The Horonobe EBS experiment is scheduled to be dismantled in the future (FY2026 and 2027). This detailed dismantling investigation will finally confirm the measured data.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

Mapping the combustion modes of a dual-fuel compression ignition engine

Compression-ignition (CI) engines can produce higher thermal efficiency (TE) and thus lower carbon dioxide (CO 2 ) emissions than spark-ignition (SI) engines. Unfortunately, the overall fuel economy of CI engine vehicles is limited by their emissions of nitrogen oxides (NO x ) and soot, which must be mitigated with costly, resource- and energy-intensive aftertreatment. NO x and soot could also be mitigated by adding premixed gasoline to complement the conventional, non-premixed direct injection (DI) of diesel fuel in CI engines. Several such “dual-fuel” combustion modes have been introduced in recent years, but these modes are usually studied individually at discrete conditions. This paper introduces a mapping system for dual-fuel CI modes that links together several previously studied modes across a continuous two-dimensional diagram. This system includes the conventional diesel combustion (CDC) and conventional dual-fuel (CDF) modes; the well-explored advanced combustion modes of HCCI, RCCI, PCCI, and PPCI; and a previously discovered but relatively unexplored combustion mode that is herein titled “Piston-split Dual-Fuel Combustion” or PDFC. Tests show that dual-fuel CI engines can simultaneously increase TE and lower NO x and/or soot emissions at high loads through the use of Partial HCCI (PHCCI). At low loads, PHCCI is not possible, but either PDFC or RCCI can be used to further improve NO x and/or soot emissions, albeit at slightly lower TE. These results lead to a “partial dual-fuel” multi-mode strategy of PHCCI at high loads and CDC at low loads, linked together by PDFC. Drive cycle simulations show that this strategy, when tuned to balance NO x and soot reductions, can reduce engine-out CO 2 emissions by about 1% while reducing NO x and soot by about 20% each with respect to CDC. This increases emissions of unburnt hydrocarbons (UHC), still in a treatable range (2.0 g/kWh) but five times as high as CDC, requiring changes in aftertreatment strategy.

Engineering↗
DOE OSTI2017

Numerical simulation of a high efficiency combustion-driven HF laser with preheated fuels

We report a simulation calculation of the processes proceeding in a nozzle array and an optical cavity of a combustion-driven cw HF chemical laser with preheated fuels. Investigation results demonstrate that fuel preheating can dramatically improve the output characteristics of combustion-driven HF chemical lasers. The available output power and specific output power are improved by ∼13% and ∼46%, respectively, when fuels are preheated to 1200 K. It is shown that the fuel consumption in the combustor is reduced by ∼36%, which allows one to improve the performance of combustion-driven HF lasers and make them more compact due to fuel preheating. (paper)

42 ENGINEERING↗
DOE OSTI2025

Micropolar deep material network

This study extends the Deep Material Network (DMN), a physics-informed machine learning framework, to predict the homogenized mechanical response of composite materials with micropolar (Cosserat-type) constitutive behavior. This extension incorporates microstructure-dependent size effects, enabling accurate, efficient, and size-aware predictions for composites with complex internal architectures. While traditional, direct numerical simulation micropolar models effectively capture size effects by introducing extra local degrees of freedom, they bring significant computational challenges, particularly for multiscale analyses relevant to engineering applications. The micropolar DMN developed in this paper achieves high accuracy while significantly reducing computation time compared to micropolar direct numerical simulations. This advancement enables multiscale analyses and parameter studies that were previously impractical, such as high-cycle fatigue simulations and comprehensive investigations of internal length scale effects notably in size-dependent plastic response and the optimization of lattice structures. By uniting microstructure-sensitive modeling, physics-driven learning, and scalable surrogate modeling, the micropolar DMN paves the way for accelerated material design, large-scale parametric studies, and the reliable incorporation of size-dependent effects across a wide range of engineering applications, including optimization and next-generation composite design.

36 MATERIALS SCIENCE↗