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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 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
NASA NTRS1992

Simulation of the synergistic low Earth orbit effects of vacuum thermal cycling, vacuum UV radiation, and atomic oxygen

In order to assess the low Earth orbit (LEO) durability of candidate space materials, it is necessary to use ground laboratory facilities which provide LEO environmental effects. A facility combining vacuum thermal cycling and vacuum ultraviolet (VUV) radiation has been designed and constructed at NASA Lewis Research Center for this purpose. This facility can also be operated without the VUV lamps. An additional facility can be used to provide VUV exposure only. By utilizing these facilities, followed by atomic oxygen exposure in an RF plasma asher, the effects of the individual vacuum thermal cycling and VUV environments can be compared to the effect of the combined vacuum thermal cycling/VUV environment on the atomic oxygen durability of materials. The synergistic effects of simulated LEO environmental conditions on materials were evaluated by first exposing materials to vacuum thermal cycling, VUV, and vacuum thermal cycling/VUV environments followed by exposure to atomic oxygen in an RP plasma asher. Candidate space power materials such as atomic oxygen protected polyimides and solar concentrator mirrors were evaluated using these facilities. Characteristics of the Vacuum Thermal Cycling/VUV Exposure Facility which simulates the temperature sequences and solar ultraviolet radiation exposure that would be experienced by a spacecraft surface in LEO are discussed. Results of durability evaluations of some candidate space power materials to the simulated LEO environmental conditions will also be discussed. Such results have indicated that for some materials, atomic oxygen durability is affected by previous exposure to thermal cycling and/or VUV exposure.

Dever, Joyce A.↗
DOE OSTI2020

RAS Protein Molecular Dynamics Simulations

This dataset contains 6401 files that describe parameters and other inputs for running molecular dynamics computer simulations of Ras proteins associated with a lipid-based cell membrane model in water, as well as resulting time-trajectories of atomic motion in these simulations. Specifically, the content includes: (a) 21 files containing generalized force field parameters, and (b) 22 files of similar format and content for each of 290 separate molecular dynamics simulations (22 ´ 290 = 6,380). The total size of this data set is 1.0 TB.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Molecular Dynamics Simulation of the Structures, Dynamics, and Aggregation of Dissolved Organic Matter

Dissolved organic matter (DOM) plays a significant role in the transport and transformation of pollutants in the aquatic environment. However, the experimental characterization of DOM has been limited mainly to bulk properties, and the molecular-level interactions among various components of DOM remain to be fully characterized. In this study, we use molecular dynamics (MD) simulations to probe the structural properties of model DOM systems at atomic detail. The 200 ns simulations, validated by available experimental data, reveal processes and mechanisms by which chemical species (cations, peptides, lipids, lignin, carbohydrates, and some low-molecular-weight aliphatic and aromatic compounds) aggregate to form complex DOM. The DOM aggregates are dynamic, consisting of a hydrophobic core and amphiphilic exterior. The lipid tails and other hydrophobic fragments form the core, with hydrophilic and amphiphilic groups exposed to water, making DOM accessible to both polar and nonpolar species. Thus, the lipid component acts as a nucleator, whereas cations (especially Ca 2+ ) connect the molecular fragments on the surface by coordinating with the O-containing functional groups of DOM. The structural details revealed here provide new insights including surface accessible atoms, overall assemblage, and interactions among the molecules of DOM for understanding the kinetics and mechanisms through which DOM interacts with metal and other contaminants.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Comparison of Error Rate Depending on Operator Expertise and Simulator Complexity

This paper analyzes operator's error rate from experiments, depending on the expertise and simulator complexity. This study uses the Rancor Microworld, a simplified simulator developed by INL, and the Compact Nuclear Simulator (CNS), a less simplified simulator developed by the Korea Atomic Energy Research Institute (KAERI). The error rates were measured from simulation data of a total of 72 participants, and the collected error rate data were analyzed using analysis of variance (ANOVA) test.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2020

Simulating the mechanisms of serrated flow in interstitial alloys with atomic resolution over diffusive timescales

Abstract The Portevin-Le Chatelier (PLC) effect is a phenomenon by which plastic slip in metallic materials becomes unstable, resulting in jerky flow and the onset of inhomogeneous deformation. The PLC effect is thought to be fundamentally caused by the dynamic interplay between dislocations and solute atoms. However, this interplay is almost always inaccessible experimentally due to the extremely fine length and time scales over which it occurs. In this paper, simulations of jerky flow in W-O interstitial solid solutions reveal three dynamic regimes emerging from the simulated strain rate-temperature space: one resembling standard solid solution strengthening, another one mimicking solute cloud formation, and a third one where dislocation/solute coevolution leads to jerky flow as a precursor of dynamic strain aging. The simulations are carried out in a stochastic framework that naturally captures rare events in a rigorous manner, providing atomistic resolution over diffusive time scales using no adjustable parameters.

36 MATERIALS SCIENCE↗
NASA NTRS2005

Simulation of Laser Cooling and Trapping in Engineering Applications

An advanced computer code is undergoing development for numerically simulating laser cooling and trapping of large numbers of atoms. The code is expected to be useful in practical engineering applications and to contribute to understanding of the roles that light, atomic collisions, background pressure, and numbers of particles play in experiments using laser-cooled and -trapped atoms. The code is based on semiclassical theories of the forces exerted on atoms by magnetic and optical fields. Whereas computer codes developed previously for the same purpose account for only a few physical mechanisms, this code incorporates many more physical mechanisms (including atomic collisions, sub-Doppler cooling mechanisms, Stark and Zeeman energy shifts, gravitation, and evanescent-wave phenomena) that affect laser-matter interactions and the cooling of atoms to submillikelvin temperatures. Moreover, whereas the prior codes can simulate the interactions of at most a few atoms with a resonant light field, the number of atoms that can be included in a simulation by the present code is limited only by computer memory. Hence, the present code represents more nearly completely the complex physics involved when using laser-cooled and -trapped atoms in engineering applications. Another advantage that the code incorporates is the possibility to analyze the interaction between cold atoms of different atomic number. Some properties that cold atoms of different atomic species have, like cross sections and the particular excited states they can occupy when interacting with each other and light fields, play important roles not yet completely understood in the new experiments that are under way in laboratories worldwide to form ultracold molecules. Other research efforts use cold atoms as holders of quantum information, and more recent developments in cavity quantum electrodynamics also use ultracold atoms to explore and expand new information-technology ideas. These experiments give a hint on the wide range of applications and technology developments that can be tackled using cold atoms and light fields. From more precise atomic clocks and gravity sensors to the development of quantum computers, there will be a need to completely understand the whole ensemble of physical mechanisms that play a role in the development of such technologies. The code also permits the study of the dynamic and steady-state operations of technologies that use cold atoms. The physical characteristics of lasers and fields can be time-controlled to give a realistic simulation of the processes involved such that the design process can determine the best control features to use. It is expected that with the features incorporated into the code it will become a tool for the useful application of ultracold atoms in engineering applications. Currently, the software is being used for the analysis and understanding of simple experiments using cold atoms, and for the design of a modular compact source of cold atoms to be used in future research and development projects. The results so far indicate that the code is a useful design instrument that shows good agreement with experimental measurements (see figure), and a Windows-based user-friendly interface is also under development.

Ramirez-Serrano, Jaime↗
DOE OSTI2020

Displacement of carbon atoms in few-layer graphene

Molecular dynamics simulations were performed to study the susceptibility of carbon atom displacement under electron irradiation. The mapping of threshold displacement energies at different recoiling directions showed that the energies are very sensitive to the layer configurations and positions of neighboring atoms. Carbon atoms on the top and the bottom layers of few-layer graphene are most vulnerable to irradiation damage due to lack of constraints from the neighboring graphene layers. As indirect experiment evidence, transmission electron microscopy was performed on the edge of folded few-layer graphene, which made it possible to reveal “the inside” and compare irradiation tolerance of atoms at different layers, by using an electron analysis beam for both displacement creation and in situ characterization.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Programmable Quantum Simulations of Bosonic Systems with Trapped Ions

Trapped atomic ion crystals are a leading platform for quantum simulations of spin systems, with programmable and long-range spin-spin interactions mediated by excitations of phonons in the crystal. In this study, we describe a complementary approach for quantum simulations of bosonic systems using phonons in trapped-ion crystals, here mediated by excitations of the trapped-ion spins. The scheme enables a high degree of programability across a dense graph of bosonic couplings, utilizing long-lived collective phonon modes in a trapped-ion chain. As such, it is well suited for tackling hard problems such as boson sampling and simulations of long-range bosonic and spin-boson Hamiltonians.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2004

Simulations of Hyperthermal Oxygen Beam Exposures

Pulsed sources of hyper-thermal O-atoms are now being extensively used to simulate low-earth orbit (LEO) surface exposure environments. The peak flux of these sources is many orders of magnitude larger than the corresponding LEO flux. Although it is desirable to accelerate the test by using higher fluxes than found in LEO, even commonly used fluxes are large enough to produce multi-collision effects by causing a build-up of gas at the sample surface. In this paper we characterize the physical consequences to the experiment using the direct simulation Monte Carlo (DSMC) method, DSMC allows us to extract the distributions of energy and impact angle for the O-atoms that reach the surface, and to record how strongly the gas build-up at the target assembly deflects flux from downstream instrumentation. By considering a range of source fluxes, we determine the onset conditions and severity of these multi-collision effects. We find that even at common experimental fluxes with a normally incident beam string a flat surface sample, the energy distribution of incident O-atoms broadens and develops a significant low-energy tail. The angular distributions also broaden significantly. The number of O-atoms that reach downstream instrumentation is decreased by approximately 50%. These simulations will aid in the calibration of ground-based O-atom measurements,a nd provide a model for the energy and angular distributions of O-atoms that actually impinge on surface samples.

Finchum, A.↗
NASA NTRS2003

DSMC Simulations of Hyperthermal Oxygen Beam Exposures

Pulsed sources of hyper-thermal O-atoms are now being extensively used to simulate low-earth orbit (LEO) surface exposure environments. The peak flux of these sources is many orders of magnitude larger than the corresponding LEO flux. Although it is desirable to accelerate the test by using higher fluxes than found in LEO, even commonly used fluxes are large enough to produce multi-collision effects by causing a build-up of gas at the sample surface. In this paper we characterize the physical consequences to the experiment using the direct simulation Monte Carlo (DSMC) method. DSMC allows us to extract the distributions of energy and impact angle for the O-atoms that reach the surface, and to record how strongly the gas build-up at the target assembly deflects flux from downstream instrumentation. By considering a range of source fluxes, we determine the onset conditions and severity of these multi-collision effects. We find that even at common experimental fluxes with a normally incident beam striking a flat surface sample, the energy distribution of incident O-atoms broadens and develops a significant low-energy tail. The angular distributions also broaden significantly. The number of O-atoms that reach downstream instrumentation is decreased by approximately 50%. These simulations will aid in the calibration of ground-based O-atom measurements, and provide a model for the energy and angular distributions of O-atoms that actually impinge on surface samples.

Cline, Jason A.↗
NASA NTRSDate not supplied

Solid-state Precipitation in Molecular Dynamics: KMC-MD Hybrid Simulations

A critical drawback of molecular dynamics (MD) simulations when modeling physical properties is the limitation to short timescales. Solid state precipitation is one behavior that is not significantly observable at timescales accessible to MD, and thus has been difficult to simulate at an MD scale. Taking inspiration from Kinetic Monte-Carlo (KMC) methods for simulating diffusion on a rigid lattice, we have developed a hybrid KMC-MD approach to enable simulation of solid-state precipitation during MD simulation implemented in LAMMPS. This method incorporates the atomic neighbor hopping behavior utilized by KMC simulations into a MD simulation with a variable local lattice configuration. By accelerating nearest-neighbor atomic hopping with this technique, solid-state precipitation can be observed at an MD timescale. Utilizing theory based on persistent-embryo methods for liquid-solid precipitation in MD we demonstrate the calculation of critical nucleus size for the gamma’ precipitation out of gamma phase in the Ni-Al system.

Molecular Dynamics↗
NASA NTRSDate not supplied

Solid-state Precipitation in Molecular Dynamics: kMC-MD Hybrid Simulations

A critical drawback of molecular dynamics (MD) simulations when modeling physical properties is the limitation to short timescales. Solid state precipitation is one behavior that is not significantly observable at timescales accessible to MD, and thus has been difficult to simulate at an MD scale. Taking inspiration from Kinetic Monte-Carlo (KMC) methods for simulating diffusion on a rigid lattice, we have developed a hybrid KMC-MD approach to enable simulation of solid-state precipitation during MD simulation implemented in LAMMPS. This method incorporates the atomic neighbor hopping behavior utilized by KMC simulations into a MD simulation with a variable local lattice configuration. By accelerating nearest-neighbor atomic hopping with this technique, solid-state precipitation can be observed at an MD timescale. Utilizing theory based on persistent-embryo methods for liquid-solid precipitation in MD we demonstrate the calculation of critical nucleus size for the gamma’ precipitation out of gamma phase in the Ni-Al system.

Molecular Dynamics↗
DOE OSTI2022

1D model of tokamak scrape-off layer and divertor plasmas: Dimensionless parameters and the results of numerical simulations

Solutions of a 1D model of the scrape-off layer and a divertor plasma in a tokamak are analyzed on the basis of dimensionless parameters governing the physics of both plasma and neutral transport and atomic physics processes. Numerical simulations based on fluid plasma and Monte Carlo neutral modeling confirm earlier results obtained with simplified analytic considerations and numerical simulations performed with fluid neutral description and demonstrate bifurcation of plasma parameters. Further, these simulations also confirm that the major physical reasons for the rollover of the plasma flux to the target, which is the key feature of the phenomenon of divertor plasma detachment, are the impurity radiation loss and plasma recombination. It is suggested that simulations of the edge plasma based on dimensionless parameters provide a powerful tool for checking the consistency of the physics incorporated in existing complex 2D codes used for edge plasma modeling.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2005

Atomic Oxygen Treatment and Its Effect on a Variety of Artist's Media

Atomic oxygen treatment has been investigated as an unconventional option for art restoration where conventional methods have not been effective. Exposure of surfaces to atomic oxygen was first performed to investigate the durability of materials in the low Earth orbit environment of space. The use of the ground based environmental simulation chambers, developed for atomic oxygen exposure testing, has been investigated in collaboration with conservators at a variety of institutions, as a method to clean the surfaces of works of art. The atomic oxygen treatment technique has been evaluated as a method to remove soot and char from the surface of oil paint (both varnished and unvarnished), watercolors, acrylic paint, and fabric as well as the removal of graffiti and other marks from surfaces which are too porous to lend themselves to conventional solvent removal techniques. This paper will discuss the treatment of these surfaces giving an example of each and a discussion of the treatment results.

Miller, Sharon K. R.↗
NASA NTRSDate not supplied

Comparison between Hayabusa 2 Spectral Measurements and Simulations

Recent Hayabusa 2 spectral measurements are compared with state-of-the-art shock-layer radiation simulations resulting from the LAURA/HARA code suite. These simulations include coupled ablation, which accounts for the injection of ablation products into the flowfield, and coupled radiation, which accounts for radiative energy loss in the flowfield. To enable the cou- pled ablation simulations, a best-estimate model is developed for Hayabusa’s carbon-phenolic ablator based on available published information. The comparison between the simulations and measurements focuses on three atomic nitrogen lines, two atomic oxygen lines, one atomic hydrogen line, and the CN Violet band system. Parametric uncertainties are evaluated for these features using a recently developed capability in LAURA/HARA. These uncertainties capture the impact of flowfield and radiation modeling uncertainties on the observed radiation simulations, and include the impact of coupled radiation and ablation product emission. The resulting parametric uncertainties range from 50 to over 100% for the atomic lines, and 80% for CN Violet. Uncertainties in flowfield kinetics and non-Boltzmann modeling provide the dominant contribution to these uncertainties. For the atomic nitrogen and oxygen lines, com- parisons between the nominal simulations and measurements show agreement well within these simulation uncertainty bounds, with the measurements within 20% of the nominal simulation over most of the trajectory, and within 10% at peak emission. This excellent agreement is un- precedented for observed radiation measurements of atomic lines, where previous Stardust and Hayabusa 1 comparisons were significantly worse. The improved agreement for these Hayabusa 2 comparisons is both the result of improved measurement quality and enhanced flowfield and radiation modeling. For the ablation product emission from the 656 nm atomic hydrogen line, the agreement between measurements and simulations is within ±20% for all trajectory points except one outlier. This good comparison is surprising considering this species depends on the ablation rate and is shown to have strong wake contribution, which both contribute to the large ≈±70% parametric uncertainty. For the ablation product emission from CN Violet, the simulations over-predict the measurements by over a factor of two early in the trajectory, with the comparison improving later in the trajectory. This disagreement for CN Violet is consistent with the ≈±80% parametric uncertainty bounds evaluated for the simulations. To utilize the excellent agreement between the atomic line simulations and measurements in the assessment of the radiative heating margin for a future flight vehicle, the flowfield property binning (FPB) approach is applied. Using the Mars Sample Return (MSR) Earth Entry System (EES) as an example, the combination of the excellent Hayabusa comparisons and the FPB analysis justify nearly a 10% reduction in the radiative heating margin from an assumed baseline margin of 30%. This direct quantitative link between observed radiation measurements and the radia- tive heating margin of future flight vehicles demonstrates the value of these observed radiation measurements.

Shock-Layer Radiative Heating↗
DOE OSTI2021

Programmable interactions and emergent geometry in an array of atom clouds

Interactions govern the flow of information and the formation of correlations between constituents of many-body quantum systems, dictating phases of matter found in nature and forms of entanglement generated in the laboratory. Typical interactions decay with distance and thus produce a network of connectivity governed by geometry—such as the crystalline structure of a material or the trapping sites of atoms in a quantum simulator. However, many envisioned applications in quantum simulation and computation require more complex coupling graphs including non-local interactions, which feature in models of information scrambling in black hole, and mappings of hard optimization problems onto frustrated classical magnets. Here we describe the realization of programmable non-local interactions in an array of atomic ensembles within an optical cavity, in which photons carry information between atomic spins. By programming the distance dependence of the interactions, we access effective geometries for which the dimensionality, topology and metric are entirely distinct from the physical geometry of the array. As examples, we engineer an antiferromagnetic triangular ladder, a Möbius strip with sign-changing interactions and a treelike geometry inspired by concepts of quantum gravity. The tree graph constitutes a toy model of holographic duality, in which the quantum system lies on the boundary of a higher-dimensional geometry that emerges from measured correlations. Overall, our work provides broader prospects for simulating frustrated magnets and topological phases, investigating quantum optimization paradigms and engineering entangled resource states for sensing and computation.

74 ATOMIC AND MOLECULAR PHYSICS↗