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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Competitive docking model for prediction of the human nicotinic acetylcholine receptor α7 binding of tobacco constituents

The detrimental health effects associated with tobacco use constitute a major public health concern. The addiction associated with nicotine found in tobacco products has led to difficulty in quitting among users. Nicotinic acetylcholine receptors (nAChRs) are the targets of nicotine and are responsible for addiction to tobacco products. However, it is unknown if the other >8000 tobacco constituents are addictive. Since it is time-consuming and costly to experimentally assess addictive potential of such larger number of chemicals, computationally predicting human nAChRs binding is important for in silico evaluation of addiction potential of tobacco constituents and needs structures of human nAChRs. Therefore, we constructed three dimensional structures of the ligand binding domain of human nAChR α7 subtype and then developed a predictive model based on the constructed structures to predict human nAChR α7 binding activity of tobacco constituents. The predictive model correctly predicted 11 out of 12 test compounds to be binders of nAChR α7. The model is a useful tool for high-throughput screening of potential addictive tobacco constituents. These results could inform regulatory science research by providing a new validated predictive tool using cutting-edge computational methodology to high throughput screen tobacco additives and constituents for their binding interaction with the human α7 nicotinic receptor. The tool represents a prediction model capable of screening thousands of chemicals found in tobacco products for addiction potential, which improves the understanding of the potential effects of additives.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Structures and transitions in tungsten grain boundaries

The objective of this study is to develop a computational methodology to predict structure, energies of tungsten grain boundaries as a function of misorientation and inclination. The energies and the mobilities are the necessary input for thermomechanical model of recrystallization of tungsten for magnetic fusion applications being developed by the Marian Group at UCLA.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Structures and Transitions in BCC Tungsten Grain Boundaries and Their Role in the Absorption of Point Deffects

The objective of this study is to apply a new computational methodology to predict structure and energies of many tungsten grain boundaries, to inform the search for the high-temperature grain boundary phases. Grain boundary properties are needed for thermomechanical model of recrystallization of tungsten for magnetic fusion applications being developed by the Marian Group at UCLA.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Characterization of Disconnection Content Associated with Grain Boundary Motion in Tungsten

The objective of this study is to develop a new computational methodology to predict the motion of grain boundaries in tungsten associated with recrystallization. This approach accounts recently discovered high-temperature grain boundary phases in tungsten and other metals and alloys. This paper reports the initial work in the project that developed a novel technique for molecular dynamics to characterize disconnections, dislocation-like defects in grain boundaries that mediate grain boundary motion. Grain boundary properties are needed for a thermomechanical model of recrystallization of tungsten for magnetic fusion applications.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Phase-Field Modeling of Materials Interfaces and Nanostructures

Nanostructured materials offer unique properties for a wide range of energy applications. Among various known processing methods, liquid metal dealloying (LMD)—the selective dissolution of a base alloy element into a metallic melt—has emerged as a powerful technique to produce a new class of nano-/meso-scale open porous and bicontinuous composite structures with ultra-high interfacial area. LMD has recently been complemented by the advent of vapor phase dealloying (VPD), a novel technique that exploits the selective evaporation of one element from a parent alloy containing elements with very different vapor pressures, thereby enabling to fabricate open nanoporous structures of various elements from less-noble metals to inorganic elements regardless of their chemical activity without requiring high LMD temperatures and chemical etching. Together LMD and VPD have greatly expanded the scope of dealloying techniques, limited by traditional electrochemical means to noble metals, and boosted the design of new functional and structural materials that combine a wide variety of elements. Topologically-connected open porous structures with ultra-high surface area allow mass transport within the structure while preserving structural integrity, enabling them to serve as catalysts, fuel cells, supercapacitors, or high-capacity battery materials. Bicontinuous composite structures in turn can display high strength and high ductility or superior radiation-damage resistance due to the ultra-high interface area between interpenetrating solid phases. This research program makes use of state-of-the-art computational methods to understand at a basic level the self-organizing dealloying process with main focus on dealloying kinetics and interfacial pattern formation at the dealloying front controlling initial structure size, topology, and phase compositions. Phase-field simulation studies of LMD focus on solid solutions, line compounds, and intermetallic systems that can form ternary composites by nucleation and growth of a new phase. Studies of VPD employ phase-field modeling and a hybrid method combining a kinetic Monte Carlo (KMC) model of evaporation and surface diffusion with molecular dynamics for vapor-phase transport inside nanopores. Simulations explore mechanisms of interface- and diffusion-controlled dealloying kinetics, both observed in VPD but not fundamentally understood. In addition, our newly developed multi-physics phase-field approach of large-volume-change phase transformations is being used to model novel 3D anode geometries based on dealloyed nanoporous structures including novel sandwiched graphene/Si/silica for highrate Li ion battery. Those studies are aimed at elucidating geometric design principles that improve mechanical stability. We expect this research to enhance the capability to tailor nano-/mesoscale structures for a wide range of energy-related materials applications and to yield further advances in computational methodologies that benefit a broad materials research community.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Neutronics Calculations for EBR-II Run 137E

Neutronics calculations were performed for EBR-II Run 137E using MC2 -3/TWODANT, DIF3D, and PERSENT codes. Parameters required for system safety analysis such as the reactivity feedback coefficients and core power distribution were evaluated. The detailed results are provided in the accompanying Excel spreadsheet Run_137E_Neutronics_Results.xls. This report describes the core model of EBR-II at the beginning of Run 137E, the computation methodology, and how to interpret the results listed in the Excel spreadsheet.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2023

Monte Carlo Analyses of the FOEHN Experiment

The FOEHN critical experiment, which has been carried out at Cadarache (France) in the reactor EOLE in the early 70s, was designed to verify RHF design analyses. This study focuses on the impact of the FOEHN experiment uncertainties on the calculation of the energy deposition. The latter has been obtained by the Monte Carlo codes Serpent and MCNP. In the calculation of the energy deposition, the first code relies on KERMA factors whereas the latter code relies on Q-values. The two Monte Carlo codes share the same geometry and material specifications. In addition to the design and experiment parameters uncertainties, nuclear data also impacts the calculation of the energy deposition. In this study, the MCNP simulations use three different nuclear data library sets: ENDF/B versions VII.0, VII.1, and VIII.0. Finally, the ksens card of MCNP, using perturbation theory, has been used to identify the cross sections and isotopes with largest impact on the effective multiplication factor. By showing that the use of different software and computational methodologies and design parameters uncertainties do not significantly impact the core power distribution, this work demonstrate the appropriateness of the tools and methods employed for the conversion of involute-plate reactors.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Revolutionizing Materials Design: The Intersection of Quantum Mechanics and Data Modeling

The field of materials design is currently experiencing a notable evolution, driven by the convergence of sophisticated computational methodologies based on first principles and data-driven modeling approaches. I will review our recent endeavors employing AI/ML to expedite first-principles simulations and mitigate traditional methods' temporal and spatial limitations. Central to our efforts is developing and utilizing ML interatomic potentials (MLPs) across a diverse spectrum of materials. We show that MLPs serve as invaluable tools for navigating the complexities of the simulations, such as understanding the behavior of MgO at extreme environments of ~1 terapascal and temperatures >10,000 Kelvin. Moreover, we show that MLPs can provide precise details of the intricate dynamics governing the oxidation processes of binary alloy systems due to the competition between surface segregation and reconstruction tendencies. In summation, advancements in MLPs open the door to fresh possibilities in material modeling and, ultimately, discovery.

Saidi, Wissam↗
DOE OSTI2021

Shedding Light on Primary Donors in Photosynthetic Reaction Centers

Chlorophylls (Chl)s exist in a variety of flavors and are ubiquitous in both the energy and electron transfer processes of photosynthesis. The functions they perform often occur on the ultrafast (fs–ns) time scale and until recently, these have been difficult to measure in real time. Further, the complexity of the binding pockets and the resulting protein-matrix effects that alter the respective electronic properties have rendered theoretical modeling of these states difficult. Recent advances in experimental methodology, computational modeling, and emergence of new reaction center (RC) structures have renewed interest in these processes and allowed researchers to elucidate previously ambiguous functions of Chls and related pheophytins. This is complemented by a wealth of experimental data obtained from decades of prior research. Studying the electronic properties of Chl molecules has advanced our understanding of both the nature of the primary charge separation and subsequent electron transfer processes of RCs. In this review, we examine the structures of primary electron donors in Type I and Type II RCs in relation to the vast body of spectroscopic research that has been performed on them to date. Further, we present density functional theory calculations on each oxidized primary donor to study both their electronic properties and our ability to model experimental spectroscopic data. This allows us to directly compare the electronic properties of hetero- and homodimeric RCs.

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

ROD INTERNAL PRESSURE QUANTIFICATION AND DISTRIBUTION ANALYSIS USING FRAPCON

The discharge rod internal pressure (RIP) and cladding hoop stress (CHS) distributions are quantified forWatts BarNuclearUnit 1 (WBN1) fuel rods by modeling core cycle design data, intercycle assembly movements, operation data (including modeling significant trips and downpowers), and as-built fuel enrichments and densities of each fuel rod in FRAPCON-3.5. An alternate model for the amount of helium released from zirconium diboride (ZrB2) integral fuel burnable absorber (IFBA) layers is derived and applied to FRAPCON output data to quantify the RIP and CHS for these fuel rods. SCALE/Polaris is used to quantify fuel rod-specific spectral quantities and the amount of gaseous fission products produced in the fuel for use in FRAPCON inputs. Fuel rods with ZrB2 IFBA layers (i.e., IFBA rods) are determined to have RIP predictions that are elevated when compared to fuel rod without IFBA layers (i.e., standard rods) despite the fact that IFBA rods often have reduced fill pressures and annular fuel blankets. Cumulative distribution functions (CDFs) are prepared from the distribution of RIP predictions for all standard and IFBA rods. The provided CDFs allow for the determination of the portion of WBN1 fuel rods that exceed a specified RIP limit. Lastly, improvements to the computational methodology of FRAPCON are proposed.

cladding hoop stress↗
DOE OSTI2017

3D Microstructures for Materials and Damage Models

Many challenges exist with regard to understanding and representing complex physical processes involved with ductile damage and failure in polycrystalline metallic materials. Currently, the ability to accurately predict the macroscale ductile damage and failure response of metallic materials is lacking. Research at Los Alamos National Laboratory (LANL) is aimed at building a coupled experimental and computational methodology that supports the development of predictive damage capabilities by: capturing real distributions of microstructural features from real material and implementing them as digitally generated microstructures in damage model development; and, distilling structure-property information to link microstructural details to damage evolution under a multitude of loading states.

36 MATERIALS SCIENCE↗
DOE OSTI2018

APPLICATION OF THE FAVOR-OCI FRACTURE MECHANICS COMPUTER PROGRAM TO ASME CODE SECTION XI, IWB-3610 FLAW ACCEPTANCE CRITERIA EVALUATIONS

This paper presents an overview of added features in a new version of the FAVOR (Fracture Analysis of Vessels Oak Ridge) computer code called FAVOR-OCI. The original FAVOR code was developed at the US Department of Energy’s Oak Ridge National Laboratory (ORNL) under the sponsorship of the US Nuclear Regulatory Commission (NRC). FAVOR is applied by US and international nuclear power industries to perform deterministic and probabilistic fracture mechanics analyses of commercial nuclear reactor pressure vessels (RPVs). Appli-cations of FAVOR are focused on insuring that the structural integrity of aging, and increasingly embrittled, RPVs is main-tained throughout their licensed service life. Based on the final ORNL release of FAVOR, v16.1, FAVOR-OCI extends existing deterministic features of FAVOR while preserving all prev-iously-existing probabilistic capabilities of FAVOR.The objective of this paper is to describe new deterministic features in FAVOR-OCI that can be applied to analytical evaluations of planar flaws. These evaluations are consistent with the acceptance criteria of ASME Code, Section XI, Article IWB-3610, including Subarticles IWB-3611 (acceptance based on flaw size) and IWB-3612 (acceptance based on applied stress intensity factor). The linear elastic fracture mechanics (LEFM) capabilities of FAVOR-OCI also incorporate the analytical procedures presented in the Nonmandatory Appendix A, Analysis of Flaws, Article A-3000, Method of KI Determination, for both surface and subsurface (embedded) flaws.The paper describes a computational methodology for determining critical values of fracture-related parameters that satisfy ASME Code Section XI acceptance criteria for flaws exposed to multiple thermal-hydraulic transients. These com-pute-intensive analyses can be carried out with a single execution of FAVOR-OCI. The new methodology determines critical values by solving for either the point of tangency or point of intersection between applied KI versus time histories and a user-selected fracture toughness material property (e.g., ASME KIc, FAVOR Weibull KIc, or Master Curve Weibull KJc) for surface or subsurface flaws. Situations where warm prestress conditions apply can also be addressed. The paper highlights a need for this new capability via applications to a recent independent review of safety cases for RPVs in two Belgian nuclear power plants (NPPs). That review required ASME Section XI assessments of several thousand embedded, quasi-laminar flaws in the wall of each RPV. Analysis results provided by the new capability contributed to the technical bases compiled from several sources by the Belgian nuclear regulatory agency (FANC) and eventually used by FANC to justify the restart of these NPPs.

Dickson, Terry L.↗
DOE OSTI2019

Automating Anharmonic Lattice Thermal Conductivity Calculations using Compressed Sensing Lattice Dynamics [Poster]

Engineering heat transfer is critical for applications in heat exchangers, semiconductor devices, thermoelectrics and more. This demand motivates a high-throughput computational methodology for systematically designing materials with improved thermal properties. One emerging method which can rapidly and explicitly consider phonon-phonon interactions even for highly anharmonic materials is Compressive Sensing Lattice Dynamics (CSLD). In fact, CSLD accurately predicts 2nd (harmonic) and 3rd+ order (anharmonic) interatomic force constants (IFCs) with orders of magnitude fewer Density Functional Theory (DFT) calculations than conventional methods. However, doing CSLD can be an exhaustive, many-step process requiring an intimate knowledge of its sensitivity to parameters. Consequently, this work implements an automatic CSLD workflow capable of obtaining the thermal conductivity of potentially thousands of materials, benchmarks the stability of the workflow against materials with a range of anharmonicity, and begins constructing a dataset of thermal conductivity values and phonon dispersion curves to be stored in the Materials Project for public use.

Chang, Rees↗
DOE OSTI2026

Uniting Theory and Experiment to Deliver Flexible MOFS for Superior Methane (NG) Storage

The objective of the project was to use previous insights developed through synthesis and quantitative modeling of rigid metal–organic frameworks (MOFs) in an established synergistic theoretical/experimental team to create, modify, and evaluate flexible MOFs (FlexMOFs) for natural gas (NG) storage and release at practically useful pressures and transform the NG storage economy. The goal was reduced pressure absorbed natural gas (ANG) FlexMOF storage at operating pressures less than 100 bar with physisorption exploiting the favorable thermodynamics and kinetics of flexible porous material opening in response to adsorption. Hydrogen behavior in this context was also considered. The specific aim of the project was to design and develop a standard computational modeling methodology for, first, detailed atomistic retrodiction of FlexMOF gating behavior and ultimately prediction of the effects of functionalization and/or substitution on structural transitioning. The project was also geared towards the establishment of the interaction of methane with the framework and binding sites using modeling and the FlexMOF will be both internally and external validated as a SMART metric. This has value to the scientific community both from the obvious standpoint of providing a better understanding of the promising test case systems (CdIF-13 and the MIL-53(Al) series of MOFs), but also in providing an avenue of obtaining insight into these FlexMOF systems in general, which is of particular interest given the tendency of structure-function correlation to lag behind synthesis methodology (making the latter a hit or miss proposition for applications). This gap remains significant for FlexMOF systems whose gate opening behaviors complicate computational examination. The computational methodologies are relatively inexpensive in terms of both money and computational resources enhancing the general viability of these methodologies. The ultimate gain to the public will be in the application of these techniques to design systems for natural gas storage and use to cut down on green-house emissions.

03 NATURAL GAS↗
DOE OSTI2024

First-principles study of the Stark shift effect on the zero-phonon line of the NV center in diamond

Point defects in semiconductors are attractive candidates for quantum information science applications owing to their ability to act as spin-photon interface or single-photon emitters. However, the coupling between the change of dipole moment upon electronic excitation and stray electric fields in the vicinity of the defect, an effect known as Stark shift, can cause significant spectral diffusion in the emitted photons. In this work, using first principles computations, we revisit the methodology to compute the Stark shift of point defects up to the second order. The approach consists of applying an electric field on a defect in a slab and monitoring the changes in the computed zero-phonon line (i.e., difference in energy between the ground and excited state) obtained from constraining the orbital occupations (constrained-DFT). Here, we study the Stark shift of the negatively charged nitrogen-vacancy (NV) center in diamond using this slab approach. We discuss and compare two approaches to ensure a negatively charged defect in a slab and we show that converged values of the Stark shift measured by the change in dipole moment between the ground and excited states (Δ⁢μ) can be obtained. We obtain a Stark shift of Δ⁢μ = 2.68⁢D using the semilocal GGA-PBE functional and of Δ⁢μ = 2.23⁢D using the HSE hybrid functional. These values are in good agreement with experimental results. We also show that modern theory of polarization can be used on constrained-DFT to obtain Stark shifts in very good agreement with the slab computations.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Mitigating Inter-Job Interference via Process-Level Quality-of-Service

Jobs on most high-performance computing (HPC) systems share the network with other concurrently executing jobs. Network sharing leads to contention that can severely degrade performance. Here we investigate the use of Quality of Service (QoS) mechanisms to reduce the negative impacts of network contention. QoS allows users to manage resource sharing between network flows and to provide bandwidth guarantees to specific flows. Our results show that careful use of QoS reduces the impact of network contention for specific jobs, resulting in up to a 40% performance improvement. In some cases, it completely eliminates the impact of contention. It achieves these improvements with limited negative impact to other jobs; any job that experiences performance loss typically degrades less than 5%, and often much less. Our approach can help ensure that HPC machines maintain high levels of throughput as per-node compute power continues to increase faster than network bandwidth.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Impact of solutes on the lattice parameters and elastic stiffness coefficients of hcp Fe from first-principles calculations

The hexagonal close-packed (hcp) -martensite phase in steels nucleates from the -austenite parent phase and can undergo further transformation to the -martensite phase or exist as a metastable phase depending on temperature, mechanical loading, and alloy chemistry. The solute-dependent lattice parameters and elastic stiffness coefficients of hcp Fe influence the mechanical properties of steels containing the -martensite phase, as well as the martensitic transformations between the phases. We use density functional theory to calculate the lattice parameters and of single-crystal hcp Fe as functions of solute concentration in the dilute limit for the substitutional solutes Al, B, Cu, Mn, and Si, and the octahedral interstitial solutes C and N. Our computationally efficient methodology separates the solute dependence of the into lattice strain and chemical bonding contributions. The computed data can be used to estimate the effect of solutes on polycrystalline elastic moduli and the strain energy associated with martensitic transformations. The data can also serve as inputs to microstructure-based models of multiphase steels containing the -martensite phase.

Fellinger, Michael R.↗
DOE OSTI2021

Coupling of regional geophysics and local soil-structure models in the EQSIM fault-to-structure earthquake simulation framework

Accurate understanding and quantification of the risk to critical infrastructure posed by future large earthquakes continues to be a very challenging problem. Earthquake phenomena are quite complex and traditional approaches to predicting ground motions for future earthquake events have historically been empirically based whereby measured ground motion data from historical earthquakes are homogenized into a common data set and the ground motions for future postulated earthquakes are probabilistically derived based on the historical observations. This procedure has recognized significant limitations, principally due to the fact that earthquake ground motions tend to be dictated by the particular earthquake fault rupture and geologic conditions at a given site and are thus very site-specific. Historical earthquakes recorded at different locations are often only marginally representative. There has been strong and increasing interest in utilizing large-scale, physics-based regional simulations to advance the ability to accurately predict ground motions and associated infrastructure response. However, the computational requirements for simulations at frequencies of engineering interest have proven a major barrier to employing regional scale simulations. In a U.S. Department of Energy Exascale Computing Initiative project, the EQSIM application development is underway to create a framework for fault-to-structure simulations. This framework is being prepared to exploit emerging exascale platforms in order to overcome computational limitations. This article presents the essential methodology and computational workflow employed in EQSIM to couple regional-scale geophysics models with local soil-structure models to achieve a fully integrated, complete fault-to-structure simulation framework. Here, the computational workflow, accuracy and performance of the coupling methodology are illustrated through example fault-to-structure simulations.

97 MATHEMATICS AND COMPUTING↗