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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 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
NASA NTRS1998

Indium Tin Oxide-Magnesium Fluoride Co-Deposited Films for Spacecraft Applications

Highly transparent coatings with a maximum sheet resistivity between 10(exp 8) and 10(exp 9) ohms/square are desired to prevent charging of solar arrays for low Earth polar orbit and geosynchronous orbit missions. Indium tin oxide (ITO) and magnesium fluoride (MgF2) were ion beam sputter co-deposited onto fused silica substrates and were evaluated for transmittance, sheet resistivity and the effects of simulated space environments including atomic oxygen (AO) and vacuum ultraviolet (VUV) radiation. Optical properties and sheet resistivity as a function of MgF2 content in the films will be presented. Films containing 8.4 wt.% MgF2 were found to be highly transparent and provided sheet resistivity in the required range. These films maintained a high transmittance upon exposure to AO and to VUV radiation, although exposure to AO in the presence of charged species and intense electromagnetic radiation caused significant degradation in film transmittance. Sheet resistivity of the as-fabricated films increased with time in ambient conditions. Vacuum beat treatment following film deposition caused a reduction in sheet resistivity. However, following vacuum heat treatment, sheet resistivity values remained stable during storage in ambient conditions.

Dever, Joycer A.↗
NASA NTRS2004

Atomistic Modeling of Pd Site Preference in NiTi

An analysis of the site subsitution behavior of Pd in NiTi was performed using the BFS method for alloys. Through a combination of Monte Carlo simulations and detailed atom-by-atom energetic analyses of various computational cells, representing compositions of NiTi with up to 10 at% Pd, a detailed understanding of site occupancy of Pd in NiTi was revealed. Pd subsituted at the expense of Ni in a NiTi alloy will prefer the Ni-sites. Pd subsituted at the expense of Ti shows a very weak preference for Ti-sites that diminishes as the amount of Pd in the alloy increases and as the temperature increases.

Bozzolo, Guillermo↗
NASA NTRS2004

Effect of anharmonicity of interatomic potential on strain distribution in semiconductor nanostructures

Experiments and theory have shown that the energy spectrum of nanostructures is extremely sensitive to the built-in strain. Knowledge of the strain distribution is therefore Experiments and theory have shown that the energy spectrum of nanostructures is extremely sensitive to the built-in strain. Knowledge of the strain distribution is therefore of utmost importance for the design of optical devices with prescribed light emission spectrum.

nanostructures↗
NASA NTRS2006

Magnetic effects change our view of the Heliosheath

In this paper we review these recent results, and present an additional simulation with constant neutral atom background. In this case the jet is still present but with reduced intensity. Further study, e.g., including neutrals and the tilt of the solar rotation from the magnetic axis, is required before we can definitively address how the heliosheath behaves. Already we can say that this region presents remarkable dynamics, with turbulent flows, indicating that the heliosheath might be very different from what we previously thought.

turbulent flows↗
DOE OSTI2021

Ab initio and force field molecular dynamics study of bulk organophosphorus and organochlorine liquid structures

Here, we performed ab initio molecular dynamics (AIMD) simulations to benchmark bulk liquid structures and to evaluate results from all-atom force field molecular dynamics (FFMD) simulations with the generalized Amber force field (GAFF) for organophosphorus (OP) and organochlorine (OC) compounds. Our work also addresses the current and important topic of force field validation, applied here to a set of nonaqueous organic liquids. Our approach differs from standard treatments, which validate force fields based on thermodynamic data. Utilizing radial distribution functions (RDFs), our results show that GAFF reproduces the AIMD-predicted asymmetric liquid structures moderately well for OP compounds that contain bulky alkyl groups. Among the OCs, RDFs obtained from FFMD overlap well with AIMD results, with some offsets in position and peak structuring. However, re-parameterization of GAFF for some OCs is needed to reproduce fully the liquid structures predicted by AIMD. The offsets between AIMD and FFMD peak positions suggest inconsistencies in the developed force fields, but, in general, GAFF is able to capture short-ranged and long-ranged interactions of OPs and OCs observed in AIMD. Along with the local coordination structure, we also compared enthalpies of vaporization. Overall, calculated bulk properties from FFMD compared reasonably well with experimental values, suggesting that small improvements within the FF should focus on parameters that adjust the bulk liquid structures of these compounds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Medium-Range Order Resists Deformation in Metallic Liquids and Glasses

In crystals, lattice defects, such as dislocations, control mechanical deformation. Similarly, it is widely believed that even in glasses and liquids some kinds of defects, strongly disordered regions, play a major role in deformation. To identify defects researchers focused on the nature of the short-range order (SRO) in the nearest neighbor cage of atoms. However, recent results by experiment, simulation and theory raise serious questions about this assumption. They suggest that the atomic medium-range order (MRO) provides resistance against flow at the atomic level. Because the MRO is a bulk property, it implies that defects play only a limited role. This new insight is supported by the density wave theory which shows that the MRO is driven by a top-down global force, rather than being a consequence of the SRO in the bottom-up manner, and the MRO provides stiffness to resist deformation. We briefly summarize the density wave theory, show that the MRO is related to ductility of metallic glasses, and discuss the implications on the role of the MRO in the atomic-level mechanism of deformation.

36 MATERIALS SCIENCE↗
NASA NTRS1986

Simulation studies for surfaces and materials strength

During this reporting period three investigations were carried out. The first area of research concerned the analysis of the structure-energy relationship in small clusters. This study is very closely related to the improvement of the potential energy functions which are suitable and simple enough to be used in atomistic simulation studies. Parameters obtained from ab initio calculations for dimers and trimers of Al were used to estimate energetics and global minimum energy structures of clusters continuing up to 15 Al atoms. The second research topic addressed modeling of the collision process for atoms impinging on surfaces. In this simulation study qualitative aspects of the O atom collision with a graphite surface were analyzed. Four different O/graphite systems were considered and the aftermath of the impact was analyzed. The final area of investigation was related to the simulation of thin amorphous Si films on crystalline Si substrates. Parameters obtained in an earlier study were used to model an exposed amorphous Si surface and an a-Si/c-Si interface. Structural details for various film thicknesses were investigated at an atomistic level.

Halicioglu, T.↗
DOE OSTI2023

Effect of free surfaces on localized plastic deformation in single-crystal nickel containing helium bubbles and radiation-induced self-interstitial atom clusters

This paper presents molecular dynamics (MD) simulations of plastic deformation in single-crystal Ni models containing internal distributions of helium (He) bubbles and self-interstitial atom (SIA) clusters corresponding to experimental characterization of ex-service Inconel X-750 components. Here, we simulate single crystals with and without free surfaces at room temperature and 588K, the latter temperature corresponding to the Inconel X-750 service conditions. Both models are deformed under multiple slip to a maximum deviatoric strain of ~10 %. A dislocation slip band forms in the model without free surfaces, but not in the model with free surfaces. However, the latter exhibits nano-twin nucleation from surfaces. Helium (He) bubbles that overlap with a slip band or a nano-twinned region deform more severely than other bubbles in the model. Nevertheless, the bubbles do not link up and do not form configurations that resemble incipient cracks.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Machine learning for collective variable discovery and enhanced sampling in biomolecular simulation

Classical molecular dynamics simulates the time evolution of molecular systems through the phase space spanned by the positions and velocities of the constituent atoms. Molecular-level thermodynamic, kinetic, and structural data extracted from the resulting trajectories provide valuable information for the understanding, engineering, and design of biological and molecular materials. The cost of simulating many-body atomic systems makes simulations of large molecules prohibitively expensive, and the high-dimensionality of the resulting trajectories presents a challenge for analysis. Driven by advances in algorithms, hardware, and data availability, there has been a flare of interest in recent years in the applications of machine learning – especially deep learning – to molecular simulation. Furthermore, these techniques have demonstrated great power and flexibility in both extracting mechanistic understanding of the important nonlinear collective variables governing the dynamics of a molecular system, and in furnishing good low-dimensional system representations with which to perform enhanced sampling or develop long-timescale dynamical models. It is the purpose of this article to introduce the key machine learning approaches, describe how they are married with statistical mechanical theory into domain-specific tools, and detail applications of these approaches in understanding and accelerating biomolecular simulation.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Resonant interaction between phonons and PbTe/PbSe (001) misfit dislocation networks

Here this work aims at a quantitative and mechanistic understanding of the dynamic process of the phonon-dislocation interaction in PbTe/PbSe (001) heterostructures using the Concurrent Atomistic-Continuum (CAC) method as the simulation tool. The misfit dislocation network and the atomic-scale dislocation core structure obtained in the simulations are found to agree reasonably well with the experimental observations of the PbTe/PbSe (001) interface. Through visualizing the dynamic interaction between phonons and dislocations, as well as quantifying the dislocation vibration amplitude, the phonon energy transmission, and the thermal resistance of the misfit interfaces, this work has illustrated and quantified two mechanisms for phonon-dislocation interaction: (1) phonon scattering by the strain field of dislocations, and (2) phonon scattering by dislocations that vibrate via the local modes of a dislocation network; the latter, leads to resonant phonon-dislocation interaction, which is manifested as local maxima of out-of-phase vibration of the atoms on the two sides of the slip plane, leading to local minima of the energy transmission in the heterostructure that contains one interface. The local vibrational modes are found to be excited only by shear stress induced by transverse phonons. Among various resonant modes, the one with the lowest frequency has the strongest effect. This work has also demonstrated the collective motion of dislocations under ultrafast phonon pulses. In addition, the dynamic properties of the misfit dislocation network localized within one interface are found to be significantly altered by the presence of misfit dislocations at other interfaces, thus further confirming the cooperative dynamic nature of the motion of dislocations and phonons.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Defect formation and bending properties in graphite under He atom implantation investigated by molecular dynamics method

The formation and evolution of radiation defects and their effects on bending property of a single graphite under low energy helium atom implantation have been studied at atomic scale through molecular dynamics simulations. Various simple interstitial and vacancy defects are observed during the implantation process, which is a function of incident energy and cross section of helium-carbon interaction. Large defects are observed after continuous helium atom implantations. The effects of incident energy on the density, size and distribution of defects are analyzed in detail. Furthermore, the kinetic evolution process of radiation defects at different annealing temperatures have also been simulated, including the migration, aggregation, transformation, coalescence, and self-healing. Here, the large defect clusters, crossing several carbon layers, have been confirmed to be the primary reasons that affect the bending property of graphite. All these results provide a new understanding for further applications of graphite in nuclear reactors.

Atomic implantation↗
NASA NTRS1992

Single element injector testing for STME injector technology

An oxidizer-swirled coaxial element injector is being developed for application in the liquid oxygen/gaseous hydrogen Space Transportation Main Engine (STME) for the National Launch System (NLS) vehicle. This paper reports on the first two parts of a four part single injector element study for optimization of the STME injector design. Measurements of Rupe mixing efficiency and atomization characteristics are reported for single element versions of injection elements from two multielement injectors that have been recently hot fire tested. Rather than attempting to measure a definitive mixing efficiency or droplet size parameters of these injector elements, the purpose of these experiments was to provide a baseline comparison for evaluating future injector element design modifications. Hence, all the experiments reported here were conducted with cold flow simulants to nonflowing, ambient conditions. Mixing experiments were conducted with liquid/liquid simulants to provide economical trend data. Atomization experiments were conducted with liquid/gas simulants without backpressure. The results, despite significant differences from hot fire conditions, were found to relate to mixing and atomization parameters deduced from the hot fire testing, suggesting that these experiments are valid for trend analyses. Single element and subscale multielement hot fire testing will verify optimized designs before committing to fullscale fabrication.

Hulka, J.↗
DOE OSTI2023

Parallel Implementation of Nonadditive Gaussian Process Potentials for Monte Carlo Simulations

A strategy is presented to implement Gaussian process potentials in molecular simulations through parallel programming. Attention is focused on the three-body nonadditive energy, though all algorithms extend straightforwardly to the additive energy. The method to distribute pairs and triplets between processes is general to all potentials. Results are presented for a simulation box of argon, including full box and atom displacement calculations, which are relevant to Monte Carlo simulation. Data on speed-up are presented for up to 120 processes across four nodes. A 4-fold speed-up is observed over five processes, extending to 20-fold over 40 processes and 30-fold over 120 processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Probing Dipolar Interactions between Rydberg Atoms and Ultracold Polar Molecules

Here, we probe resonant dipolar interactions between ultracold 40 K ⁢ 87 Rb molecules and Rydberg 87 Rb atoms in an optically trapped ensemble. Through state-selective ionization detection of the KRb molecules, we observe resonant energy transfer at 2.227 GHz from Rydberg atoms to molecules under a tunable external electric field. We measure a broadening up to 3.5 MHz, for the Rb Rydberg excitation spectrum, which matches a Monte Carlo simulation that describes a Rydberg atom and neighboring molecules evolving under a dipole-dipole interacting Hamiltonian. The demonstrated interspecies dipolar interaction is a key ingredient for hybrid Rydberg-polar molecule systems, where the advantages of each system can be leveraged and combined.

dipolar Rydberg atoms↗
NASA NTRS1994

Atomic Oxygen Treatment for Non-Contact Removal of Organic Protective Coatings from Painting Surfaces

Current techniques for removal of varnish (lacquer) and other organic protective coatings from paintings involve contact with the surface. This contact can remove pigment, or alter the shape and location of paint on the canvas surface. A thermal energy atomic oxygen plasma, developed to simulate the space environment in low Earth orbit, easily removes these organic materials. Uniform removal of organic protective coatings from the surfaces of paintings is accomplished through chemical reaction. Atomic oxygen will not react with oxides so that most paint pigments will not be affected by the reaction. For paintings containing organic pigments, the exposure can be carefully timed so that the removal stops just short of the pigment. Color samples of Alizarin Crimson, Sap Green, and Zinc White coated with Damar lacquer were exposed to atomic oxygen. The lacquer was easily removed from all of the samples. Additionally, no noticeable change in appearance was observed after the lacquer was reapplied. The same observations were made on a painted canvas test sample obtained from the Cleveland Museum of Art. Scanning electron microscope photographs showed a slight microscopic texturing of the vehicle after exposure. However, there was no removal or disturbance of the paint pigment on the surface. It appears that noncontact cleaning using atomic oxygen may provide a viable alternative to other cleaning techniques. It is especially attractive in cases where the organic protective surface cannot be acceptably or safely removed by conventional techniques.

Rutledge, Sharon K.↗
DOE OSTI2025

Energy-efficient, Large-scale Molecular Dynamics Simulations via Hardware- and Algorithm-level Optimization

This work aims to develop a framework for energy-efficient computing that will enable molecular dynamics (MD) simulations of large-scale phenomena with atomic precision and simultaneously remove computational bottlenecks limiting the speed of MD simulations. We seek to implement such an approach through the development of surrogate models for the interatomic force calculation combined with the use of mixed numerical precision formats. For a model system of neutral atoms (only pairwise interactions), significant force calculation efficiency improvements were achieved, without detrimental effects on atomic structures or average energies, using single precision, by developing a surrogate model (deep neural network), and by quantizing this surrogate model. For a model system of charged atoms, the reciprocal-space calculation of electrostatic interactions was identified as the main bottleneck, and the development of a surrogate model should be pursued to achieve an estimated one-order-of-magnitude additional speedup.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Effects of Nonequilibrium Atomic Structure on Ionic Diffusivity in LLZO: A Classical and Machine Learning Molecular Dynamics Study

To improve the performance of electrochemical devices, it is essential to understand the effects of nonequilibrium motifs in solids, such as grain boundaries, amorphous phases, and highly strained regions, on atomic-scale transport and stability. Molecular dynamics simulations are used to explore the combined effect of far-from-equilibrium atomic structures and the choice of interatomic potential on ionic diffusivity predictions for Li 7 La 3 Zr 2 O 12 (LLZO), a promising solid electrolyte for all-solid-state batteries. Amorphization and high strain are considered using both classical Buckingham interatomic potentials and machine learning force fields. Here we find that both crystalline expansion and amorphization tend to slow diffusion, although the different physical encodings in the two potentials impact the properties in different ways. We trace these variations to a combination of structural and transport factors, the contributions of which are deconvoluted computationally. Graph-based analysis reveals that the variations for amorphous LLZO arise from the connectivity of diffusion pathways within the predicted structures, which generally correlates with diffusivity and is notably higher for structures generated by the machine learning force fields. Our study provides additional insight into the relationship between atomic structure and diffusivity in LLZO, while also highlighting the need for care in choosing and validating potentials to simulate far from equilibrium structures.

25 ENERGY STORAGE↗
NASA NTRS2004

Atomic Oxygen Used to Restore Artworks

Techniques developed at the NASA Glenn Research Center to produce atomic oxygen in order to simulate the low-Earth-orbit environment for spacecraft materials testing can also be applied in the field of art restoration. Defaced or fire-damaged artwork can be treated with atomic oxygen to remove the damage and enable restoration that could not be accomplished with conventional methods. The process has been patented (U.S. Patents 5,560,781 and 5,693,241) and has been used to restore several works of art.

Banks, Bruce A.↗