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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Towards string order melting of spin-1 particle chains in superconducting transmons using optimal control

Utilizing optimal control to simulate a model Hamiltonian is an emerging strategy that leverages the intrinsic physics of a device with digital quantum simulation methods. Here we evaluate optimal control for probing the nonequilibrium properties of symmetry-protected topological (SPT) states simulated with superconducting hardware. Assuming a tunable transmon architecture, we cast the evolution of these SPT states as a series of one- and two-site pulse optimization problems that are solved in the presence of leakage constraints. From the generated pulses, we classically simulate the time-dependent melting of the perturbed SPT string order across a six-site model with an average state infidelity of 10 -3 . The feasibility of these pulses as well as their efficient application indicate that high-fidelity simulations of string order melting are within reach of current quantum computing systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

X-ray and Optical Circular Dichroism as Local and Global Ultrafast Chiral Probes of [12]Helicene Racemization

Optical circular dichroism (OCD) is a well-established technique for probing molecular chirality typically in the UV-visible window. Although molecular chirality is usually related to a chiral center, it can alternatively describe a global structure. The electronic transitions are then delocalized and OCD is said to probe the global chirality. Recent advances controlling the polarization and spatial structure of X-ray beams have led to novel spectroscopic techniques such as X-ray circular dichroism (XCD), which can exploit the localized nature of the X-ray electronic transitions. XCD is thus sensitive to local structures and the relevant chirality probed with it can be referred as local. Here, we use the racemization mechanism of the [12]Helicene as a model to assess the capabilities of OCD and XCD as probes of global and local chiralities. In conclusion, our simulations suggest that XCD is a reliable spectroscopic technique for probing the local chirality of molecules, suggesting the further development of this experimental technique.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Validation of NSFsim as a Grad-Shafranov equilibrium solver at DIII-D

Plasma shape is a significant factor that must be considered for any Fusion Pilot Plant (FPP) as it has significant consequences for plasma stability and core confinement. A new simulator, NSFsim, has been developed based on a historically successful code, DINA [1], offering tools to simulate both transport and plasma shape. Specifically, NSFsim is a free boundary equilibrium and transport solver and has been configured to match the properties of the DIII-D tokamak. This paper is focused on validating the Grad-Shafranov (GS) solver of NSFsim by analyzing its ability to recreate the plasma shape, the poloidal flux distribution, and the measurements of the simulated diagnostic signals originating from flux loops and magnetic probes in DIII-D. Five different plasma shapes are simulated to show the robustness of NSFsim to different plasma conditions; these shapes are Lower Single Null (LSN), Upper Single Null (USN), Double Null (DN), Inner Wall Limited (IWL), and Negative Triangularity (NT). The NSFsim results are compared against real measured signals, magnetic profile fits from EFIT [2], and another plasma equilibrium simulator, GSevolve [3]. EFIT reconstructions of shots are readily available at DIII-D, but GSevolve was manually ran by us to provide simulation data to compare against.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRSDate not supplied

The View From Out Here: The Solar System Planets as Exoplanet Analogs

As we begin to characterize planets orbiting other stars, one of the most important tools available to us is the collection of disk-integrated solar system observations. To date, these have been limited in how they match up with expected exoplanet observations in terms of wavelength, time, viewing geometry, and separations. The Interstellar Probe mission could push the boundaries of planetary science by providing a much-needed and unique dataset for the solar system viewed as an extrasolar system in advance of the next generation of ground and space-based telescopes. Viewing the solar system at large separations over a long period serves several purposes. It acts as a practical test directly analogous to exoplanet observations under realistic conditions, including such effects as zodiacal dust (e.g., Roberge et al., 2012). Secondly, it allows for both the validation of forward models (that is, simulating a planet and generating spectra) and retrievals (where some of the planetary properties are not known) (e.g., Robinson et al., 2011; Agarwal and Wettlaufer, 2017). Third, the mission pro le would be able to collect data at both high- and low-phase angles, which are lacking for most of the solar system planets (e.g., Mallama and Hilton, 2018). Lastly, the long duration of the proposed mission would allow not only snapshots, but time resolved observations using the same instrument, highlighting the dynamic nature of the planets (e.g., seasonality, storms). The planets need not be resolved to make these observations, which eases instrumentation requirements. Here, we show simulations of what an Interstellar Probe imager would see, improving on work that was part of a white paper submitted to the Planetary Science and Astrobiology Decadal Survey. The opportunity for multiple full orbits for most of the solar system planets, including a full phase curve of Saturn, is unique and worth pursuing during the development of the Interstellar Probe mission.

Chester Harman↗
NASA NTRS2019

Use of Polarimetric Radar Measurements to Constrain Simulated Convective Cell Evolution: A Pilot Study with Lagrangian Tracking

To probe the potential value of a radar-driven field campaign to constrain simulation of isolated convection subject to a strong aerosol perturbation, convective cells observed by the operational KHGX weather radar in the vicinity of Houston, Texas, are examined individually and statistically. Cells observed in a single case study of onshore flow conditions during July 2013 are first examined and compared with cells in a regional model simulation. Observed and simulated cells are objectively identified and tracked from observed or calculated positive specific differential phase (K(sub DP)) above the melting level, which is related to the presence of supercooled liquid water. Several observed and simulated cells are subjectively selected for further examination. Below the melting level, we compare sequential cross sections of retrieved and simulated raindrop size distribution parameters. Above the melting level, we examine time series of KDP and radar differential reflectivity (Z(sub DR)) statistics from observations and calculated from simulated supercooled rain properties, alongside simulated vertical wind and supercooled rain mixing ratio statistics. Results indicate that the operational weather radar measurements offer multiple constraints on the properties of simulated convective cells, with substantial value added from derived K(sub DP) and retrieved rain properties. The value of collocated three-dimensional lightning mapping array measurements, which are relatively rare in the continental US, supports the choice of Houston as a suitable location for future field studies to improve the simulation and understanding of convective updraft physics. However, rapid evolution of cells between routine volume scans motivates consideration of adaptive scan strategies or radar imaging technologies to amend operational weather radar capabilities. A 3-year climatology of isolated cell tracks, prepared using a more efficient algorithm, yields additional relevant information. Isolated cells are found within the KHGX domain on roughly 40 % of days year-round, with greatest concentration in the northwest quadrant, but roughly 5-fold more cells occur during June through September. During this enhanced occurrence period, the cells initiate following a strong diurnal cycle that peaks in the early afternoon, typically follow a south-to-north flow, and dissipate within 1 h, consistent with the case study examples. Statistics indicate that ∼ 150 isolated cells initiate and dissipate within 70 km of the KHGX radar during the enhanced occurrence period annually, and roughly 10 times as many within 200 km, suitable for multi-instrument Lagrangian observation strategies. In addition to ancillary meteorological and aerosol measurements, robust vertical wind speed retrievals would add substantial value to a radar-driven field campaign.

Fridlind, Ann M.↗
DOE OSTI2019

Hysteresis and degaussing of H1 dipole magnets

Hysteresis was observed in the H1 dipole magnets in CBETA SX line. This study is the first step in order to understand and mitigate the effects this has on field reproducibility. Ansys Maxwell 19.2 was used to model the MS1DIP05 magnet with a hysteretic core. The parameter space for a degaussing procedure using the trim coils was explored. It was found that significant degaussing can be obtained with a decaying ringing waveform of magnitudes above 10 A, so long as the frequency ƒ and decay constant w were chosen such that ƒ >> w. The circuit properties of the magnet were simulated and explored using a sinusoidal voltage input. It was found that for low frequencies ƒ << 1 Hz, the magnet behaves as a series LR circuit with R = (28.3 ± 0.5) mΩ and L = (5.7 ± 0.1) mH. At higher frequencies, hysteretic effects become significant, and resistance becomes proportional to the frequency due to hysteretic losses. A drop and saturation in inductance for higher frequencies was observed in the simulation data. Numerical instabilities were found for excitations below small voltages V < 50 mV. Experimental results on degaussing and current corrections were collected with Hall probe measurements. Good qualitative agreement with simulation results was found, but due to B-H curve details quantitative comparisons were inaccurate. Two procedures, MaxOp and MaxNull, were designed to produce repeatable operating field values to within 0.1 G.

43 PARTICLE ACCELERATORS↗
NASA NTRS1985

Orbits: Computer simulation

In rotating machinery dynamics an orbit (Lissajous curve) represents the dynamic path of the shaft centerline motion during shaft rotation and resulting precession. The orbit can be observed with an oscilloscope connected to XY promixity probes. The orbits can also be simulated by a computer. The software for HP computer simulates orbits for two cases: (1) Symmetric orbit with four frequency components with different radial amplitudes and relative phase angles; and (2) Nonsymmetric orbit with two frequency components with two different vertical/horizontal amplitudes and two different relative phase angles. Each orbit carries a Keyphasor mark (one-per-turn reference). The frequencies, amplitudes, and phase angles, as well as number of time steps for orbit computation, have to be chosen and introduced to the computer by the user. The orbit graphs can be observed on the computer screen.

Muszynska, A.↗
NASA NTRS1976

Pioneer Venus entry simulator

To assure successful tracking of the four Pioneer Venus probes, it is necessary for the deep space station receiver operators to be familiar with the characteristics of the received signals. As an aid for training the operators for this mission, signal simulators have been developed which completely duplicate the probe signals. This article describes the method used for generating these test signals.

Johns, C. E.↗
NASA NTRS1986

The flight and impact dispersion of the Comet Nucleus Penetrator - A six-degree-of-freedom simulation

The flight dynamics of a Penetrator probe which, as part of a Comet Rendezvous and Asteroid Flyby mission will impact a known periodic comet, possibly Hempel 2, and penetrate beneath the surface to obtain measurements, is discussed. The mission is described, including the penetrator-separation dynamics, the dynamics during initial coast and rocket thrust phase, and the final coast to impact. The effects on the results that may be caused by the comet nucleus gravity field variations, uncertainty in the spacecraft state vector, the spacecraft pointing accuracy, initial separation errors, and rocket motor thrust errors are examined.

Mascy, A. C.↗
NASA NTRS1995

Probing the structure of cometary ice

Computer simulations of bulk and vapor deposited amorphous ices are presented. The structure of the bulk low density amorphous ice is in good agreement with experiments on pressure disordered amorphous ice. Both the low density bulk ice and the vapor deposited ices exhibit strong ordering. Vapor deposition of hot (300 K) water molecules onto a cold (77 K) substrate yields less porous ices than deposition of cold (77 K) water molecules onto a cold substrate. Both vapor deposited ices are more porous than the bulk amorphous ice. The structure of bulk high density amorphous ice is only in fair agreement with experimental results. Attempts to simulate high density amorphous ice via vapor deposition were not successful. Electron diffraction results on vapor deposited amorphous ice indicate that the temperature of the nucleation of the cubic phase depends upon the amount of time between the deposition and the onset of crystallization, suggesting that freshly deposited ice layers reconstruct on time of the order of hours. The temperature dependence of the microporosity of the vapor deposited amorphous ices might affect laboratory experiments that are aimed at simulating astrophysical ices in the context of the origin of prebiotic organic material and its transport to the Earth.

Wilson, Michael A.↗
DOE OSTI2020

Probing the Core–Shell Organization of Nanoconfined Methane in Cylindrical Silica Pores Using In Situ Small-Angle Neutron Scattering and Molecular Dynamics Simulations

Determining the structure of nanoconfined fluids is essential for predicting the fate of these fluids in subsurface geologic formations with nanoporous features and for engineering novel nanoporous materials for storing compressed gases. In this study, we probe the structure of nanoconfined methane at pressures in the range of 15–100 bar using in situ small-angle neutron scattering (SANS) measurements and molecular dynamics (MD) simulations. The structure of methane is probed in MCM-41 and SBA-15 with cylindrical pores and diameters of 3.3 and 6.8 nm, respectively. In situ SANS measurements and MD simulations showed that the confined methane molecules are organized in a core–shell structure, with the shell arising from the adsorption of methane molecules on the silica surface. The shell thicknesses of the adsorbed deuterated methane (CD4) molecules in MCM-41 obtained by SANS measurements are 1.4 ± 0.5, 2.1 ± 0.1, 3.2 ± 0.8, 4.0 ± 0.3, and 6.0 ± 0.7 Å at equilibrated pressures of 15.6, 35.6, 55.5, 73.3, and 95.7 bar, respectively. The shell thicknesses of the adsorbed CD4 layer in SBA-15 pores are 2.7 ± 0.5, 4.3 ± 0.7, 6.6 ± 0.7, 10.2 ± 0.3, and 14.6 ± 0.8 Å at equilibrated pressures of 15.5, 32.7, 52.4, 70, and 99.5 bar, respectively. These experimental results are in close agreement with the results predicted from MD simulations. Adsorption of methane molecules on the silica surfaces is primarily driven by van der Waals interactions between the methane molecules and the hydroxyl groups on the silica surface, while electrostatic interactions play a minor role. In conclusion, the experimental and simulation approaches described in this study provide fundamental insights into the organization of confined gases using methane as a specific example in the context of compressed fluid storage in natural and engineered materials for adaptive energy use.

03 NATURAL GAS↗
NASA NTRS1998

Prediction of Particle Number Density and Particle Properties in the Flow Field Observed by the Nephelometer Experiment on the Galileo Probe

This report summarizes the work performed to assist in the analysis of data returned from the Galileo Probe's Nephelometer instrument. A computation of the flow field around the Galileo Probe during its descent through the Jovian atmosphere was simulated. The behavior of cloud particles that passed around the Galileo probe was then computed and the number density in the vicinity of the Nephelometer instrument was predicted. The results of our analysis support the finding that the number density of cloud particles was not the same in each of the four sampling volumes of the Nephelometer instrument. The number densities calculated in this study are currently being used to assist in the reanalysis of the data returned from the Galileo Probe.

Naughton, Jonathan W.↗
NASA NTRS1998

Prediction of Particle Number Density and Particle Properties in the Flow Field Observed by the Nephelometer Experiment on the Galileo Probe

This report summarizes the work performed to assist in the analysis of data returned from the Galileo Probe's Nephelometer instrument. A computation of the flow field around the Galileo Probe during its descent through the Jovian atmosphere was simulated. The behavior of cloud particles that passed around the Galileo probe was then computed and the number density in the vicinity of the Nephelometer instrument was predicted. The results of our analysis support the finding that the number density of cloud particles was not the same in each of the four sampling volumes of the Nephelometer instrument. The number densities calculated in this study are currently being used to assist in the reanalysis of the data returned from the Galileo Probe.

Naughton, Jonathan W.↗
NASA NTRS1994

Particle kinetic simulation of high altitude hypervelocity flight

Rarefied flows about hypersonic vehicles entering the upper atmosphere or through nozzles expanding into a near vacuum may only be simulated accurately with a direct simulation Monte Carlo (DSMC) method. Under this grant, researchers enhanced the models employed in the DSMC method and performed simulations in support of existing NASA projects or missions. DSMC models were developed and validated for simulating rotational, vibrational, and chemical relaxation in high-temperature flows, including effects of quantized anharmonic oscillators and temperature-dependent relaxation rates. State-of-the-art advancements were made in simulating coupled vibration-dissociation recombination for post-shock flows. Models were also developed to compute vehicle surface temperatures directly in the code rather than requiring isothermal estimates. These codes were instrumental in simulating aerobraking of NASA's Magellan spacecraft during orbital maneuvers to assess heat transfer and aerodynamic properties of the delicate satellite. NASA also depended upon simulations of entry of the Galileo probe into the atmosphere of Jupiter to provide drag and flow field information essential for accurate interpretation of an onboard experiment. Finally, the codes have been used extensively to simulate expanding nozzle flows in low-power thrusters in support of propulsion activities at NASA-Lewis. Detailed comparisons between continuum calculations and DSMC results helped to quantify the limitations of continuum CFD codes in rarefied applications.

Boyd, Iain↗
NASA NTRS1994

Particle kinetic simulation of high altitude hypervelocity flight

Rarefied flows about hypersonic vehicles entering the upper atmosphere or through nozzles expanding into a near vacuum may only be simulated accurately with a direct simulation Monte Carlo (DSMC) method. Under this grant, researchers enhanced the models employed in the DSMC method and performed simulations in support of existing NASA projects or missions. DSMC models were developed and validated for simulating rotational, vibrational, and chemical relaxation in high-temperature flows, including effects of quantized anharmonic oscillators and temperature-dependent relaxation rates. State-of-the-art advancements were made in simulating coupled vibration - dissociation - recombination for post-shock flows. Models were also developed to compute vehicle surface temperatures directly in the code rather than requiring isothermal estimates. These codes were instrumental in simulating aerobraking of NASA's Magellan spacecraft during orbital maneuvers to assess heat transfer and aerodynamic properties of the delicate satellite. NASA also depended upon simulations of entry of the Galileo probe into the atmosphere of Jupiter to provide drag and flow field information essential for accurate interpretation of an onboard experiment. Finally, the codes have been used extensively to simulate expanding nozzle flows in low-power thrusters in support of propulsion activities at NASA-Lewis. Detailed comparisons between continuum calculations and DSMC results helped to quantify the limitations of continuum CFD codes in rarefied applications.

Boyd, Iain↗
DOE OSTI2023

Dynamic Stabilization of Metastable States in Triple-Well Ferroelectric Sn 2 P 2 S 6

Polarization dynamics in ferroelectric materials is governed by the effective potential energy landscape of the order parameter. The unique aspect of ferroelectrics compared to many other transitions is the possibility of more than two potential wells, leading to complicated energy landscapes with new fundamental and functional properties. In this work, direct dynamic evidence is revealed of a triple-well potential in the metal thiophosphate Sn 2 P 2 S 6 compound using multivariate scanning probe microscopy combined with theoretical simulations. The key finding is that the metastable zero polarization state can be accessed through a gradual switching process and is stabilized over a broad range of electric fields. Simulations confirm that the observed zero polarization state originates from a kinetic stabilization of the nonpolar state of the triple-well, as opposed to domain walls. Dynamically, the triple-well of Sn 2 P 2 S 6 becomes equivalent to antiferroelectric hysteresis loops. Therefore, this material combines the robust and well-defined domain structure of a proper ferroelectric with dynamic hysteresis loops present in antiferroelectrics. Moreover, the triple-well enhances mem-capacitive effects in Sn 2 P 2 S 6 , which are forbidden for ideal double-well ferroelectrics. These findings provide a path to tunable electronic elements for beyond binary high-density computing devices and neuromorphic circuits based on dynamic properties of the triple-well.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Generating Protein Structures for Pathway Discovery Using Deep Learning

Resolving the intricate details of biological phenomena at the molecular level is fundamentally limited by both length- and time scales that can be probed experimentally. Molecular dynamics (MD) simulations at various scales are powerful tools frequently employed to offer valuable biological insights beyond experimental resolution. However, while it is relatively simple to observe long-lived, stable configurations of, for example, proteins, at the required spatial resolution, simulating the more interesting rare transitions between such states often takes orders of magnitude longer than what is feasible even on the largest supercomputers available today. One common aspect of this challenge is pathway discovery, where the start and end states of a scientific phenomenon are known or can be approximated, but the mechanistic details in between are unknown. Here, we propose a representation-learning-based solution that uses interpolation and extrapolation in an abstract representation space to synthesize potential transition states, which are automatically validated using MD simulations. The new simulations of the synthesized transition states are subsequently incorporated into the representation learning, leading to an iterative framework for targeted path sampling. Our approach is demonstrated by recovering the transition of a RAS-RAF protein domain (CRD) from membrane-free to interacting with the membrane using coarse-grain MD simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗