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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Computer Simulation of Energy Parameters and Magnetic Effects in Fe-Si-C Ternary Alloys

The paper presents ab initio simulation with the WIEN2k software package of the equilibrium structure and properties of silicon and carbon atoms dissolved in iron with the body-centered cubic crystal system of the lattice. Silicon and carbon atoms manifest a repulsive interaction in the first two nearest neighbors, in the second neighbor the repulsion being stronger than in the first. In the third and next-nearest neighbors a very weak repulsive interaction occurs and tends to zero with increasing distance between atoms. Silicon and carbon dissolution reduces the magnetic moment of iron atoms.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Challenges & Roadmap for Beyond CMOS Computing Simulation.

Simulating HPC systems is a difficult task and the emergence of “Beyond CMOS” architectures and execution models will increase that difficulty. This document presents a “tutorial” on some of the simulation challenges faced by conventional and non-conventional architectures (Section 1) and goals and requirements for simulating Beyond CMOS systems (Section 2). These provide background for proposed short- and long-term roadmaps for simulation efforts at Sandia (Sections 3 and 4). Additionally, a brief explanation of a proof-of-concept integration of a Beyond CMOS architectural simulator is presented (Section 2.3).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

An integrated approach for the knowledge discovery in computer simulation models with a multi-dimensional parameter space

In production industries, parameter identification, sensitivity analysis and multi-dimensional visualization are vital steps in the planning process for achieving optimal designs and gaining valuable information. Sensitivity analysis and visualization can help in identifying the most-influential parameters and quantify their contribution to the model output, reduce the model complexity, and enhance the understanding of the model behavior. Typically, this requires a large number of simulations, which can be both very expensive and time consuming when the simulation models are numerically complex and the number of parameter inputs increases. There are three main constituent parts in this work. The first part is to substitute the numerical, physical model by an accurate surrogate model, the so-called metamodel. The second part includes a multi-dimensional visualization approach for the visual exploration of metamodels. In the third part, the metamodel is used to provide the two global sensitivity measures: i) the Elementary Effect for screening the parameters, and ii) the variance decomposition method for calculating the Sobol indices that quantify both the main and interaction effects. The application of the proposed approach is illustrated with an industrial application with the goal of optimizing a drilling process using a Gaussian laser beam.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Computer simulation of nonstationary thermal fields in design and operation of northern oil and gas fields

A mathematical model, numerical algorithm and program code for simulation and long-term forecasting of changes in permafrost as a result of operation of a multiple well pad of northern oil and gas field are presented. In the model the most significant climatic and physical factors are taken into account such as solar radiation, determined by specific geographical location, heterogeneous structure of frozen soil, thermal stabilization of soil, possible insulation of the objects, seasonal fluctuations in air temperature, and freezing and thawing of the upper soil layer. Results of computing are presented.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Reticular Materials and AI-Driven Computer Simulations for Seawater Mining of Valuable Metals (Final Technical Report)

This Final Technical Report describes our exploratory efforts that combine reticular materials synthesis (hydrolytically robust metal–organic frameworks, MOFs) with AI‑enabled molecular simulations to develop mechanistic, quantitative design rules for recovering lithium and other alkali-metal ions from highly dilute, competitive aqueous resources (e.g., seawater). The central outcome is a joint experimental–computational study of ion uptake in MOF‑808 (Chemical Science, 2025) that quantifies both thermodynamics and kinetics of Li + , Na + , and K + uptake and identifies how pore size, pore hydration state, dehydration penalties, and pore-window transport barriers govern selectivity. Guided by these insights, we synthesized and tested functionalized MOF‑808 and multivariate MOFs incorporating ion-recognition motifs (including carboxylates and crown-ether linkers) and evaluated uptake in synthetic seawater, highlighting framework topology and pore chemistry as levers for improved Li + /Na + discrimination. We also developed transferable simulation models, enhanced-sampling protocols, and automated workflows that enable systematic screening of porous sorbents.

42 ENGINEERING↗
DOE OSTI2015

Computer simulation of the CSPAD, ePix10k, and RayonixMX170HS X-ray detectors

The invention of free-electron lasers (FELs) has opened a door to an entirely new level of scientific research. The Linac Coherent Light Source (LCLS) at SLAC National Accelerator Laboratory is an X-ray FEL that houses several instruments, each with its own unique X-ray applications. This light source is revolutionary in that while its properties allow for a whole new range of scientific opportunities, it also poses numerous challenges. For example, the intensity of a focused X-ray beam is enough to damage a sample in one mere pulse; however, the pulse speed and extreme brightness of the source together are enough to obtain enough information about that sample, so that no further measurements are necessary. An important device in the radiation detection process, particularly for X-ray imaging, is the detector. The power of the LCLS X-rays has instigated a need for better performing detectors. The research conducted for this project consisted of the study of X-ray detectors to imitate their behaviors in a computer program. The analysis of the Rayonix MX170-HS, CSPAD, and ePix10k in particular helped to understand their properties. This program simulated the interaction of X-ray photons with these detectors to discern the patterns of their responses. A scientist’s selection process of a detector for a specific experiment is simplified from the characterization of the detectors in the program.

43 PARTICLE ACCELERATORS↗
DOE OSTI2018

Computer simulations unlock the secrets of antibiotic resistance

In a strategy to combat antibiotic resistant bacteria, theoretical biologists at Los Alamos National Laboratory are simulating how some microbes use protein structures to flush out the drugs before they kill the bacteria. At an atom level, the simulations show the efflux pumps in action, giving researchers a new tool for figuring out how to disable the pumps. That would allow some currently powerless antibiotics to once again cure a range of public health threats, including bronchitis, pink eye, ear infections, and sexually transmitted diseases.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

Behavior of P85 and P188 Poloxamer Molecules: Computer Simulations Using United Atom Force Field.

To study the interaction between poloxamer molecules and lipid bilayers using molecular dynamics simulation technique with the united atom resolution, we augmented the GROMOS force field to include poloxamers. We validated the force field by calculating the radii of gyration of two poloxamers, P85 and P188, solvated in water and by considering the poloxamer density distributions at the air/water interface. The emphasis of our simulations was on the study of the interaction between poloxamers and lipid bilayer. At the water/lipid bilayer interface, we observed that both poloxamers studied, P85 and P188, behaved like surfactants: the hydrophilic blocks of poloxamers became adsorbed at the polar interface, while their hydrophobic block penetrated the interface into the aliphatic tail region of the lipid bilayer. We also observed that when P85 and P188 poloxamers interacted with damaged membranes that contained pores, the hydrophobic blocks of copolymers penetrated into the membrane in the vicinity of the pore and compressed the membrane. Lastly, due to this compression, water molecules were evacuated from the pore.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

Computer Simulations of Bottle Brushes: From Melts to Soft Networks

We use a combination of Molecular dynamics simulations and analytical calculations, and study dens bottle-brush systems in a melt and network State. Analysis of our simulation results shows that bottle-brush macromolecules in melt behave as ideal chains with effective Kuhn length b K . Simulations show that the bottle-brush-induced bending rigidity is due to an entropy decrease caused by redistribution of the side chains upon backbone bending. The Kuhn length of the bottle:brushes increases with increasing the side-chain degree of polymerization n sc as b K proportional to n sc 0.46 . Moreover, this model of bottle brush macromolecules is extended to describe mechanical properties of bottle brush networks in linear and nonlinear deformation regimes. In the linear deformation regime, the network shear modulus scales with the degree of polymerization of the side chains as G 0 proportional to (n sc + 1) -1 as long as the ratio of the Kuhn length, b K , to the size of the fully extended bottle-brush backbone between cross-links, R-max, is smaller than unity, b K /R max << 1. Bottle-brush networks With b K /R max proportional to 1 demonstrate behavior similar to that of networks Of semiflexible chains with G 0 proportional to n sc -0.5 . Finally, in the nonlinear network deformation regime, the deformation-dependent shear modulus is a universal function of the first strain invariant I 1 and bottle-brush backbone deformation ratio beta describing stretching ability of the bottle-brush backbone between cross-links.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Concurrent Precipitation of Nb(C,N) and Metastable M 23 C 6 in Alloy 347H at 700°C and 750°C: Computer Simulations and Comparison to Experiment

Here, we present our results for the concurrent precipitation of metastable M 23 C 6 , Nb(C,N) secondary precipitates, and the Nb(C,N) primary crystals in 347H austenitic stainless steel. For precipitation modeling, we have accounted for the elastic contribution to interfacial energy, and for the Fe-spin-polarization for NbC/Fe and M 23 C 6 /Fe interfacial energy values: for NbC/Fe ~ 0.63 J/m 2 . For M 23 C 6 precipitates, an error function was used to describe the interfacial energy growth with particle size. In precipitation simulations, the average size of the primary Nb(C,N) particles remained ~ 1 μm at 700°C and ~ 0.3 μm at 750°C. The M 23 C 6 precipitates at 750°C dissolved after 120 h (our simulations) compared to 300 h (experiments). The Nb(C,N)/Fe interfacial energy was not affected by the nitrogen additions. With these modifications, reasonable agreement with the available experimental data was obtained, which allows using them in the development of the 2nd-phase particle-informed creep theory.

36 MATERIALS SCIENCE↗