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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 1,495 records · Page 83
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Recent Advancements in the Numerical Simulation of Surface Irradiance for Solar Energy Applications

This paper briefly reviews the National Renewable Energy Laboratory's recent efforts to develop all-sky solar irradiance models for solar energy applications. The Fast All-sky Radiation Model for Solar applications (FARMS) uses the simulation of clear-sky transmittance and reflectance and a parameterization of cloud transmittance and reflectance to rapidly compute broadband irradiances on horizontal surfaces. The accuracy of FARMS is comparable to that of two-stream approximation, but it is approximately 1,000 times faster. A FARMS for Narrowband Irradiance over Tilted surfaces (FARMS-NIT) has been developed to compute spectral irradiances on photovoltaic (PV) panels in 2,002 wavelength bands. FARMS-NIT has been extended to bifacial PV panels by accounting for solar radiation reaching the backside of a PV panel.

14 SOLAR ENERGY↗
DOE OSTI2018

Interaction Between Proppant Compaction and Single-/Multiphase Flows in a Hydraulic Fracture

Understanding proppant-transport and -deposition patterns in a hydraulic fracture is vital for effective and economical production of petroleum hydrocarbons. In this research, a numerical-modeling approach, combining the discrete-element method (DEM) with single-/multiphase lattice Boltzmann (LB) simulation, was adopted to advance understanding of the interaction between reservoir depletion, proppant-particle compaction, and single-/multiphase flows in a hydraulic fracture. DEM was used to simulate effective-stress increase and the resultant proppant-particle movement and rearrangement during the process of reservoir depletion caused by hydrocarbon production. Simulated pore structure of the proppant pack was extracted and used as boundary conditions in the LB simulation to calculate the time-dependent permeability of the proppant pack. We first validated the DEM-LB numerical work flow, and the simulated proppant-pack permeabilities as functions of effective stress were in good agreement with laboratory measurements. Furthermore, three proppant packs with the same average particle diameter but different diameter distributions were generated to study the role of proppant-size heterogeneity (variation in particle diameter). Specifically, we used the coefficient of variation (COV) of diameter, defined as the ratio of standard deviation of diameter to mean diameter, to characterize the heterogeneity of particle size. We obtained proppant-pack porosity, permeability, and fracture-width reduction (closure distance) as functions of effective stress. Under the same effective stress, a proppant pack with a higher diameter COV had lower porosity and permeability and larger fracture-width reduction. This was because the high diameter COV gave rise to a wider diameter distribution of proppant particles; smaller particles were compressed into the pore space between larger particles with increasing stress, leading to larger closure distance and lower porosity and permeability. With multiphase LB simulation, relative permeability curves were obtained, which are critical for larger-scale reservoir simulations under various effective stresses. The relative permeability of the oil phase was more sensitive to changes in geometry and stress, compared with the wetting phase. This was because the oil phase occupied larger pores; compaction of the proppant pack affected the structure of the pores, because the pores were farther from the grain contacts and thus more susceptible to collapse. It is also interesting to note that when effective stress increased continuously, oil relative permeability increased first and then decreased. This nonmonotonic behavior was the result of the nonmonotonic development of pore structure and oil connectivity under increasing stress.

Fan, Ming↗
DOE OSTI2017

(U) Ristra Next Generation Code Report

LANL’s Weapons Physics management (ADX) and ASC program office have defined a strategy for exascale-class application codes that follows two supportive, and mutually risk-mitigating paths: evolution for established codes (with a strong pedigree within the user community) based upon existing programming paradigms (MPI+X); and Ristra (formerly known as NGC), a high-risk/high-reward push for a next-generation multi-physics, multi-scale simulation toolkit based on emerging advanced programming systems (with an initial focus on data-flow task-based models exemplified by Legion [5]). Development along these paths is supported by the ATDM, IC, and CSSE elements of the ASC program, with the resulting codes forming a common ecosystem, and with algorithm and code exchange between them anticipated. Furthermore, solution of some of the more challenging problems of the future will require a federation of codes working together, using established-pedigree codes in partnership with new capabilities as they come on line. The role of Ristra as the high-risk/high-reward path for LANL’s codes is fully consistent with its role in the Advanced Technology Development and Mitigation (ATDM) sub-program of ASC (see Appendix C), in particular its emphasis on evolving ASC capabilities through novel programming models and data management technologies.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Detailed Modeling of Physical Processes in Electron Sources for Accelerator Applications

At present, electron sources are essential in a wide range of applications – from common technical use to exploring the nature of matter. Depending on the application requirements, different methods and materials are used to generate electrons. State of-the-art accelerator applications set a number of often-contradicting requirements for electron sources (e.g., high quantum efficiency vs. high spin-polarization, high current density vs. long lifetime, etc). Development of advanced electron sources includes modeling and design of cathodes, material growth, fabrication of cathodes, and cathode testing. The detailed simulation and modeling of physical processes are required in order to shed light on the exact mechanisms of electron emission and to develop new-generation electron sources with optimized efficiency. The purpose of the present work is to study physical processes in prominent electron sources and to develop scientific tools that could be used to predict electron emission from novel nano-structured materials. In particular, the Monte Carlo model has been implemented and used to study photoemission from Negative Electron Affinity (NEA) GaAs widely used to provide spin-polarized electron beams for many accelerator facilities, including Thomas Jefferson National Accelerator Facility. According to our best knowledge, this is the first to date scientific tool to simulate the complete from-excitation-to-emission-into-vacuum photoemission of spin-polarized electrons from NEA GaAs based on the details of material band structure. Moreover, an effective image-processing algorithm has been developed and used to study field emission properties of Nitrogen-incorporated UltraNanoCrystalline Diamond ((N)UNCD) films. The algorithm processes large sets of image micrographs representing field emission sites formed on the anode plate and therefore provides significant information about the field emission area and the current density. The field emission model from convenient semiconductors has been modified and used to study the influence of the space-charge region and the electric-field-dependent electron mobility on the field emission characteristics of (N)UNCD field emitters.

Chubenko, Oksana↗
DOE OSTI2020

The Ristra Project: FY20/21 Milestone Report

The ASC Advanced Technology Development and Mitigation (ATDM) sub-program was established in 2014 to develop new simulation tools operating on exascale-class computers to serve NNSA (see Appendix B). Over the course of ATDM, LANL management have set a strategy for exascale-class application codes that follows two supportive and mutually risk-mitigating paths: evolution for established production integrated design codes (IDCs) – with a strong pedigree within the user community – based upon existing programming paradigms(MPI+X); and a new start ATDM project, Ristra, a high-risk/high-reward push for a next-generation multi-physics, multi-scale simulation toolkit based on emerging advanced programming systems(with an initial focus on data-flow task-based models exemplified by Legion). The role of Ristra as the high-risk/high-reward path for LANL’s codes was fully consistent with the goals of ATDM as described in Appendix B, in particular its emphasis on evolving ASC capabilities through novel computing programming models and computing technologies.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Surrogate Model Integration with MOOSE XFEM for Creep Crack Growth

Ferritic-martensitic steels are key structural materials for advanced reactors but experience time-dependent deformation and damage under prolonged high temperature and irradiation, leading to creep-driven crack initiation and growth. High-fidelity models—crystal plasticity with irradiation mechanisms, phase-field for microstructural evolution, and continuum-damage viscoplasticity—capture the underlying physics but are too computationally intensive for broad design-space exploration and uncertainty quantification. This milestone advances a scalable alternative by integrating a microstructure-sensitive surrogate creep model into the Multiphysics Object-Oriented Simulation Environment (MOOSE) finite element framework and extending it to fracture via the extended finite element method (XFEM). The surrogate model, developed with collaborators at Sandia and Los Alamos National Laboratories, maps relevant microstructural descriptors to the viscoplastic response of HT9. We embed this surrogate within a coupled deformation-damage workflow in MOOSE/XFEM to simulate creep-driven crack initiation and propagation. Implementation enhancements include updates to the material interface, a plastic correction phase involving microstructure evolution, and fracture criteria to ensure numerical robustness and compatibility with the surrogate structure. Demonstrations on canonical creep benchmarks spanning uniaxial and multiaxial states show that the surrogate reproduces key trends of high-fidelity models while substantially reducing computational cost. The resulting capability bridges physics fidelity and performance, providing a practical path to a predictive, microstructure-aware assessment of creep and fracture in reactor materials.

36 - MATERIALS SCIENCE↗
DOE OSTI2026

Modeling The Nucleosynthetic Imprint of Stellar Merger Phenomena - Final Technical Report

This DOE CAREER project developed a comprehensive, multi-physics framework for modeling stellar mergers and their observable consequences. The work successfully integrated analytical models, three-dimensional hydrodynamic simulations, stellar evolution calculations, nucleosynthesis, and radiation transport into a unified pipeline. Key scientific advances include demonstrating stellar mergers as a unifying explanation for systems such as Betelgeuse and R Coronae Borealis stars, quantifying merger-driven chemical signatures, and establishing the connection between merger physics and circumstellar environments. A major outcome of the project is the development of SuperLite, an open-source Monte Carlo radiation transport code that enables the generation of synthetic spectra for astrophysical transients. This work bridges dynamical, thermal, and radiative timescales and provides a powerful, DOE-relevant computational framework for interpreting observations of supernovae and related transient phenomena, while also contributing to workforce development through the training of postdoctoral researchers and graduate students.

Chatzopoulos, Emmanouil [Louisiana State Universit↗
DOE OSTI2016

CASL COBRA-TF improvements for PWR DNB analysis

COBRA-TF (CTF) is a thermal hydraulic (T/H) subchannel code using either three-dimensional (3D) Cartesian or subchannel coordinate formulations for two-phase fluid flow and heat transfer solutions. CTF has been improved under the Consortium for Advanced Simulation of Light Water Reactors (CASL) program for Pressurized Water Reactor (PWR) applications, including software optimization, new closure models, pre- and post-processing and parallelization for modeling full reactor core T/H responses under normal operating and accident conditions. As a result of collaboration among CASL partners including the Westinghouse Electric Company, the Oak Ridge National Laboratory (ORNL), and the Sandia National Laboratories, additional modeling improvements were made to CTF specifically for PWR Departure from Nucleate Boiling (DNB) analysis, including a code option to evaluate fuel thermal margin in terms of DNB Ratio (DNBR) and an axial shape factor to account for effect of non-uniform axial power distribution on DNB. Multiple DNB correlations are now linked with CTF for different applications, including the Westinghouse proprietary WRB-1 correlation for fuel designs containing mixing vane grid spacers. The improved CTF code with the WRB-1 correlation (CTF/WRB-1) was validated using the DNB data from the PWR Subchannel Bundle Tests (PSBT). In addition to the comparison with the test data, the CTF/WRB-1 DNBR results and the associated local fluid conditions were compared to the results of the Westinghouse T/H design code, VIPRE-W, which is an enhanced version of the VIPRE-01 code originally developed by the Electric Power Research Institute (EPRI). The comparisons showed that CTF/WRB-1 DNBR predictions are in good agreement with the VIPRE-W results within the applicable range of the DNB correlation. A model sensitivity study was performed to confirm that the CTF void drift model had an insignificant effect on DNBR under the steam line break (SLB) low pressure condition. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

All-Atom Biomolecular Simulation in the Exascale Era

Exascale supercomputers have opened the door to dynamic simulations, facilitated by AI/ML techniques, that model biomolecular motions over unprecedented length and time scales. This new capability holds the potential to revolutionize our understanding of fundamental biological processes. Herein we report on some of the major advances that were discussed at a recent CECAM workshop in Pisa, Italy, on the topic with a primary focus on atomic-level simulations. First, we highlight examples of current large-scale biomolecular simulations and the future possibilities enabled by crossing the exascale threshold. Next, we discuss challenges to be overcome in optimizing the usage of these powerful resources. Finally, we close by listing several grand challenge problems that could be investigated with this new computer architecture.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Assessing Regional Scale Variability in Extreme Value Statistics Under Altered Climate Scenarios

Recent studies have suggested that low-frequency modes of climate variability can significantly influence regional climate. The climatology associated with extreme events has been shown to be particularly sensitive. This has profound implications for droughts, heat waves, and food production. We propose to examine regional climate simulations conducted over the continental United States by applying a recently developed technique which combines wavelet multi–resolution analysis with information theory metrics. This research is motivated by two fundamental questions concerning the spatial and temporal structure of extreme events. These questions are 1) what temporal scales of the extreme value distributions are most sensitive to alteration by low-frequency climate forcings and 2) what is the nature of the spatial structure of variation in these timescales? The primary objective is to assess to what extent information theory metrics can be useful in characterizing the nature of extreme weather phenomena. Specifically, we hypothesize that (1) changes in the nature of extreme events will impact the temporal probability density functions and that information theory metrics will be sensitive these changes and (2) via a wavelet multi–resolution analysis, we will be able to characterize the relative contribution of different timescales on the stochastic nature of extreme events. In order to address these hypotheses, we propose a unique combination of an established regional climate modeling approach and advanced statistical techniques to assess the effects of low-frequency modes on climate extremes over North America. The behavior of climate extremes in RCM simulations for the 20th century will be compared with statistics calculated from the United States Historical Climatology Network (USHCN) and simulations from the North American Regional Climate Change Assessment Program (NARCCAP). This effort will serve to establish the baseline behavior of climate extremes, the validity of an innovative multi–resolution information theory approach, and the ability of the RCM modeling framework to represent the low-frequency modulation of extreme climate events. Once the skill of the modeling and analysis methodology has been established, we will apply the same approach for the AR5 (IPCC Fifth Assessment Report) climate change scenarios in order to assess how climate extremes and the the influence of lowfrequency variability on climate extremes might vary under changing climate. The research specifically addresses the DOE focus area 2. Simulation of climate extremes under a changing climate. Specific results will include (1) a better understanding of the spatial and temporal structure of extreme events, (2) a thorough quantification of how extreme values are impacted by low-frequency climate teleconnections, (3) increased knowledge of current regional climate models ability to ascertain these influences, and (4) a detailed examination of the how the distribution of extreme events are likely to change under different climate change scenarios. In addition, this research will assess the ability of the innovative wavelet information theory approach to characterize extreme events. Any and all of these results will greatly enhance society’s ability to understand and mitigate the regional ramifications of future global climate change.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Tutorial: The equations of electron emission and their evaluation

Electron emission and transport through and over potential barriers is an essential process requiring modeling and simulation to meet the design needs and characterization of an exceedingly broad range of technologically important devices and processes. The simulation and description of thermal, field, and photoemission, and the related concerns of space–charge affected electron flow, often make use of specialized formulations developed in the early days of quantum mechanics. Advancements in the utilization of electron sources and particularly the simulation of devices and applications using advanced particle-in-cell and trajectory methods for beam optics codes create a strong need for a pedagogical account of the emission models to ensure correct numerical evaluation of their equations. This Tutorial starts from simple phenomenological accounts and progressively builds to comprehensive models emphasizing straightforward and often rapid calculation. It recommends formulations to supplant the canonical Richardson–Laue–Dushman (thermal), Fowler–Nordheim (field), Fowler–DuBridge (photo), and Baroody (secondary) equations and provides a useful formulation of space–charge affected flow commonly described by the Child–Langmuir relation that takes into account cathode dependence on surface field.

Physics↗
DOE OSTI2016

Simulation of nucleation and growth of atomic layer deposition phosphorus for doping of advanced FinFETs

Simulations for the nucleation and growth of phosphorus films were carried out using density functional theory. The surface was represented by a Si{sub 9}H{sub 12} truncated cluster surface model with 2 × 1-reconstructured (100) Si-OH terminations for the initial reaction sites. Chemistries included phosphorous halides (PF{sub 3}, PCl{sub 3}, and PBr{sub 3}) and disilane (Si{sub 2}H{sub 6}). Atomic layer deposition (ALD) reaction sequences were illustrated with three-dimensional molecular models using sequential PF{sub 3} and Si{sub 2}H{sub 6} reactions and featuring SiFH{sub 3} as a byproduct. Exothermic reaction pathways were developed for both nucleation and growth for a Si-OH surface. Energetically favorable reactions for the deposition of four phosphorus atoms including lateral P–P bonding were simulated. This paper suggests energetically favorable thermodynamic reactions for the growth of elemental phosphorus on (100) silicon. Phosphorus layers made by ALD are an option for doping advanced fin field-effect transistors (FinFETs). Phosphorus may be thermally diffused into the silicon or recoil knocked in; simulations of the recoil profile of phosphorus into a FinFET surface are illustrated.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Using Modeling and Simulation to Complement Testing for Increased Understanding of Weapon Subassembly Response.

As part of Sandia’s nuclear deterrence mission, the B61-12 Life Extension Program (LEP) aims to modernize the aging weapon system. Modernization requires requalification and Sandia is using high performance computing to perform advanced computational simulations to better understand, evaluate, and verify weapon system performance in conjunction with limited physical testing. The Nose Bomb Subassembly (NBSA) of the B61-12 is responsible for producing a fuzing signal upon ground impact. The fuzing signal is dependent upon electromechanical impact sensors producing valid electrical fuzing signals at impact. Computer generated models were used to assess the timing between the impact sensor’s response to the deceleration of impact and damage to major components and system subassemblies. The modeling and simulation team worked alongside the physical test team to design a large-scale reverse ballistic test to not only assess system performance, but to also validate their computational models. The reverse ballistic test conducted at Sandia’s sled test facility sent a rocket sled with a representative target into a stationary B61-12 (NBSA) to characterize the nose crush and functional response of NBSA components. Data obtained from data recorders and high-speed photometrics were integrated with previously generated computer models in order to refine and validate the model’s ability to reliably simulate real-world effects. Large-scale tests are impractical to conduct for every single impact scenario. By creating reliable computer models, we can perform simulations that identify trends and produce estimates of outcomes over the entire range of required impact conditions. Sandia’s HPCs enable geometric resolution that was unachievable before, allowing for more fidelity and detail, and creating simulations that can provide insight to support evaluation of requirements and performance margins. As computing resources continue to improve, researchers at Sandia are hoping to improve these simulations so they provide increasingly credible analysis of the system response and performance over the full range of conditions.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2022

Analytical advances to study the air – water interfacial chemistry in the atmosphere

Formation of aqueous secondary organic aerosol (aqSOA) at the air – liquid interface recently has attracted a lot of attention in atmospheric chemistry. The discrepancies in mass distributions, aerosol oxidative capacity, liquid water content, hygroscopic growth of aerosols, and formation of clouds and fogs suggest that interfacial chemistry play a more important role than previously deemed. However, detailed mechanisms at the air–water interface remain unclear owing to the lack of comprehensive understanding that underpins complicated interfacial phenomena, which are not easily measurable from field campaigns, laboratory measurements, or computational simulations. Here, this review highlights relevant and recent technical advancement employed to study aqSOA encompassing spectroscopy and mass spectrometry. The current knowledge on the aqSOA processes is digested with an emphasis on recent research of interfacial aqSOA formation including laboratory studies and model simulations. Finally, future directions of the interfacial chemistry are recommended for field and laboratory studies as well as theoretical efforts to resolve interfacial challenges in atmospheric chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Numerical investigation of a fueled pre-chamber spark-ignition natural gas engine

Pre-chamber spark-ignition (PCSI) is a leading advanced ignition concept for internal combustion engines with the potential to enable diesel-like efficiency in medium-duty/heavy-duty (MD/HD) natural gas (NG) engines. By leveraging distributed ignition sources from multiple turbulent jets, the PCSI technology can deliver extremely short combustion duration in ultra-lean mixtures and significantly improve the engine thermal efficiency. However, in the automotive industry there is a lack of adequate science base and predictive simulation tools required for commercial development of PCSI engines. Here, in this study, Reynolds-Average Navier-Stokes simulations are carried out to describe the combustion process in lean-burn NG engines, focusing on the combustion modeling approach. Two combustion models, multi-zone well-stirred reactor (MZ-WSR) and G-equation, are used to simulate the combustion process in an MD NG engine equipped with a fueled-PCSI system for four operating conditions close to the lean operating limit. A skeletal chemical mechanism and a laminar flame speed tabulation are used to compute the combustion accurately. Simulation results are compared with experimental data regarding measured cylinder pressure, heat release rate, and combustion duration. By dividing the PCSI combustion process into four distinct phases, the difference between the two models’ results for each phase is analyzed in detail. The MZ-WSR model overestimates the combustion duration for early flame kernel growth in the pre-chamber due to the lack of a specific formulation to take turbulence-chemistry interaction into account. Despite the prolonged combustion duration and low pressure built-up inside the pre-chamber, the model matches the combustion rate in the main-chamber. In contrast, the G-equation model delivers good agreements for the pre-chamber combustion and turbulent jet-driven combustion processes. However, the model starts to underestimate the combustion rate in the main-chamber, especially under ultra-lean mixture conditions. Finally, improvements are needed for both models to simulate the later combustion stage that occurred in the near-wall regions.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2022

Biorefinery upgrading of herbaceous biomass to renewable hydrocarbon fuels, Part 1: Process modeling and mass balance analysis

Process simulation has long been a well-established tool to track key operational, design, and mass and energy balance metrics for pre-commercial technologies such as advanced lignocellulosic biofuels. While tools such as this are well-documented in the public literature around 2nd-generation cellulosic ethanol technologies (which have been scaled up to commercial deployment to some degree over the past decade), such models and analysis information remain more sparse for more complex biorefinery pathways focused on producing drop-in hydrocarbon fuels and blend-stocks, particularly regarding information required to support air emissions or other environmental analysis. In this work, we summarize key details for an established "design case" modeling the conversion of herbaceous lignocellulosic biomass into a renewable diesel hydrocarbon blend-stock based on a representative lipid pathway from oleaginous yeast. The process is based on a biochemical deconstruction and upgrading approach utilizing deacetylation and dilute acid pretreatment, followed by enzymatic hydrolysis, fermentation, and catalytic upgrading of hydrolysate sugars to fuels. We provide key mass and energy balance outputs from the process models, with accompanying stream tables and component-level flowrates. A total of 12 model scenarios are presented spanning two feedstocks, three biorefinery scales, and two processing approaches for the lignin/residual solids waste streams. This "Part 1" manuscript presents the resulting impacts across the 12 cases on fuel yields and key output streams, focused here on direct biorefinery air emissions for selected components including CO 2 as well as sulfur (SOx) and nitrogen oxides (NOx). In the context of cleaner production, the latter focus on selected biorefinery air emission outputs establishes an initial baseline estimate and accompanying framework of the model cases, upon which an accompanying "Part 2" study will build to refine the values for these and other air pollutants across these scenarios, also considering mitigation options to comply with applicable regulatory standards. We also highlight further optimization opportunities based on potential tradeoffs identified here between air emissions versus life-cycle greenhouse gas profiles attributed to the disposition of lignin/residual solids.

09 BIOMASS FUELS↗