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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 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
NASA NTRS1999

Particle Detectors and Data Analysis for Cusp Transient Features Campaign

On December 3, 1997, a rocket payload (36.152) was launched from N(sub y) Alesund into the dark cusp at 0906:00 U (1206:00 LT) during an interval of southward B(sub z) and positive B(sub y). Launch occurred during a time interval of northeastward moving auroral forms observed between 0845 and 0945 UT by ground-based meridian scanning photometers. Ground photometric measurements during the flight show that the payload passed over the poleward portion of the most intense 6300 A emissions of the dayside cusp/cleft region. Electrons of energy up to a few hundred eV were detected immediately upon instrument turn-on at an altitude of 205 km and throughout the flight until the payload reached an altitude of -197 km on the downleg. Electron spectra were either quasithermal with peak energies -100 eV or showed evidence of acceleration along the magnetic field line by potentials of 100-200 V. Precipitating ions were observed throughout much of the flight. Their spectra were broadly peaked in energy with the peak energy decreasing from -500 eV to -250 eV as the payload flew approximately westward over the dayside precipitation region. Structure (spatial or temporal intensity variation) was observed between T + 180 s and T + -400 s. At the rocket altitudes (<450 km) the ions were observed to be precipitating. During the flight, the DMSP F-13 satellite passed through the all-sky imager field-of-view just poleward of the brightest dayside emissions enabling the identification of plasma sheet and boundary layer regions along the orbit. We thus conclude that particle fluxes detected by the rocket flight were either cusp plasma or boundary layer/mantle plasma just poleward of the dayside cusp/cleft. A paper describing the fields and plasmas observed during the flight is now being prepared for publication.

Sharber, James R.↗
NASA NTRS2007

Delta-Doped CCDs as Detector Arrays in Mass Spectrometers

In a conventional mass spectrometer, charged particles (ions) are dispersed through a magnetic sector onto an MCP at an output (focal) plane. In the MCP, the impinging charged particles excite electron cascades that afford signal gain. Electrons leaving the MCP can be read out by any of a variety of means; most commonly, they are post-accelerated onto a solid-state detector array, wherein the electron pulses are converted to photons, which, in turn, are converted to measurable electric-current pulses by photodetectors. Each step in the conversion from the impinging charged particles to the output 26 NASA Tech Briefs, February 2007 current pulses reduces spatial resolution and increases noise, thereby reducing the overall sensitivity and performance of the mass spectrometer. Hence, it would be preferable to make a direct measurement of the spatial distribution of charged particles impinging on the focal plane. The utility of delta-doped CCDs as detectors of charged particles was reported in two articles in NASA Tech Briefs, Vol. 22, No. 7 (July 1998): "Delta-Doped CCDs as Low-Energy-Particle Detectors" (NPO-20178) on page 48 and "Delta- Doped CCDs for Measuring Energies of Positive Ions" (NPO-20253) on page 50. In the present developmental miniature mass spectrometers, the above mentioned miniaturization and performance advantages contributed by the use of delta-doped CCDs are combined with the advantages afforded by the Mattauch-Herzog design. The Mattauch- Herzog design is a double-focusing spectrometer design involving an electric and a magnetic sector, where the ions of different masses are spatially separated along the focal plane of magnetic sector. A delta-doped CCD at the focal plane measures the signals of all the charged-particle species simultaneously at high sensitivity and high resolution, thereby nearly instantaneously providing a complete, high-quality mass spectrum. The simultaneous nature of the measurement of ions stands in contrast to that of a scanning mass spectrometer, in which abundances of different masses are measured at successive times.

Nikzad, Shouleh↗
NASA NTRS2022

Imaging the End-to-End Dynamics of the Global Solar Wind-Magnetosphere Interaction

Much of what we know about the solar wind’s interaction with the Earth’s magnetosphere has been gained from isolated in situ measurements by single or multiple spacecraft. Based on their observations, we know that reconnection, whether on the dayside magnetopause or deep within the Earth’s magnetotail, controls the flow of solar wind energy into and through the global system. We know that nightside activity provides the energized particles that power geomagnetic storms. But by their very nature these isolated in situ measurements cannot provide an instantaneous global view of the entire system or its cross-scale dynamics. As a result, we don’t know which mode of reconnection prevails on the dayside magnetopause or within the magnetotail as a function of solar wind and geomagnetic conditions. We don’t know which mode or modes of nightside activity supply the most energized particles to the ring current. Nor do we know the dominant loss mode for ring current decay: precipitation, magnetopause outflow, or charge exchange with neutrals. Nor do we know how processes deep within the magnetosphere provide feedback to those happening in the outer magnetosphere. The answers to these questions could have an impact far beyond magnetospheric physics, since magnetic reconnection, particle acceleration, and charge-exchange are fundamental plasma processes that operate at other planets and throughout the universe. Comprehensive end-to-end global imaging of the key micro, meso-, and macro-scale plasma structures that comprise the magnetosphere will provide the answers to these questions via observations with a spatial resolution that exceeds anything possible with in situ measurements. Each proposed interaction mechanism generates a diagnostic plasma structure or boundary signature. Global, end-to-end, imaging provides the pathway to understanding the system as a whole, its constituent parts, and its cross-scale processes on a continuous basis, as needed to quantify the flow of solar wind energy through the global magnetospheric system. The significance of each mechanism is the product of its amplitude and occurrence rate. This white paper describes how a comprehensively-instrumented single spacecraft in a high-latitude circular polar orbit can provide the essential observations needed to track and quantify the flow of solar wind energy through the magnetosphere, including the solar wind plasma and magnetic field input, the magnetopause location in soft X-rays, the auroral oval in far ultraviolet, the ring current in energetic neutrals, the plasmasphere in extreme ultraviolet, the exosphere in Lyman-, the microstructure of the nightside auroral oval in ground-based all sky cameras, and the magnetic perturbations of ionospheric current patterns seen by ground-based magnetometers.

D G Sibeck↗
DOE OSTI2026

Measurement of the near-threshold 𝐽/𝜓 photoproduction cross section with the CLAS12 experiment

We present measurements of the total and differential cross sections for near-threshold 𝐽/𝜓 photoproduction obtained with the CLAS12 detector at the Thomas Jefferson National Accelerator Facility. The results are based on data collected during the fall 2018 and spring 2019 running periods, using electron beams with energies of 10.6 and 10.2 GeV, respectively, scattered off a liquid-hydrogen target. Near-threshold 𝐽/𝜓 photoproduction offers a unique sensitivity to the strong interaction in the nonperturbative regime of quantum chromodynamics (QCD). The energy dependence of the cross section constrains the underlying 𝐽/𝜓 production mechanisms, including multigluon exchange and potential baryonic excitations. Additionally, the 𝑡 dependence of the differential cross section can be related to the transverse spatial distribution of gluons in the proton, providing critical input for theoretical descriptions of the gluonic structure of the proton. An interpretation of the results in terms of the gluon content of the proton is presented, providing new experimental constraints on QCD-inspired models of the proton structure and the role of gluonic degrees of freedom in hadronic mass generation.

form factors↗
DOE OSTI2021

Accelerating Finite-Temperature Kohn-Sham Density Functional Theory with Deep Neural Networks

We present a numerical modeling workflow based on machine learning (ML) which reproduces the total energies produced by Kohn-Sham density functional theory (DFT) at finite electronic temperature to within chemical accuracy at negligible computational cost. Based on deep neural networks, our workflow yields the local density of states (LDOS) for a given atomic configuration. From the LDOS, spatially-resolved, energy-resolved, and integrated quantities can be calculated, including the DFT total free energy, which serves as the Born-Oppenheimer potential energy surface for the atoms. We demonstrate the efficacy of this approach for both solid and liquid metals and compare results between independent and unified machine-learning models for solid and liquid aluminum. Our machine-learning density functional theory framework opens up the path towards multiscale materials modeling for matter under ambient and extreme conditions at a computational scale and cost that is unattainable with current algorithms.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1982

Accelerator test of the coded aperture mask technique for gamma-ray astronomy

A prototype gamma-ray telescope employing the coded aperture mask technique has been constructed and its response to a point source of 20 MeV gamma-rays has been measured. The point spread function is approximately a Gaussian with a standard deviation of 12 arc minutes. This resolution is consistent with the cell size of the mask used and the spatial resolution of the detector. In the context of the present experiment, the error radius of the source position (90 percent confidence level) is 6.1 arc minutes.

Jenkins, T. L.↗
DOE OSTI2023

Spatio-temporally shaped deep UV laser source for ultrabright photocathodes using novel upconversion techniques (Final Report)

The goal of this project was to take a VUV laser system designed by Kapteyn-Murnane Labs (KMLabs)—the Hyperion VUV, and increase its functionality, efficiency, and applicability by further probing the fundamental physics taking place in the system and optimizing the system performance. More specifically, DOE accelerator applications—particularly for XFELs that require low-emittance electron beams, require precisely controlled ultrashort pulses in the deep-UV at 250-260 nm to drive the photocathode electron source. This is conventionally done using an ultrafast infrared laser, with subsequent stages of nonlinear upconversion in solid-state nonlinear-optical crystal media (principally BBO, which is commonly used for UV upconversion). However, maintaining high spatial mode beam quality, as well as precisely controlled temporal profile, has proven a persistent challenge. As a possible alternative to this approach, KMLabs has demonstrated a system that generates vacuum ultraviolet light (VUV) by upconverting pulses from an infrared ultrafast laser in a gas-filled hollow waveguide, driving a process of highly cascaded harmonic generation (HCHG). Because HCHG upconversion is done in a gas, rather than a solid, at high intensity in a guided-wave geometry, it retains an excellent beam spatial profile as well as a large spectral bandwidth that allows for control over the temperal structure of the pulse. A challenge, however, is in energy scaling of this HCHG technique to the ~1-20 μJ pulses required for photocathode applications. To-date, the pulse energies used in published HCHG work are sub-10-nJ. This project proposed to explore ways to generate higher-energy pulses using HCHG, as well as to investigate spectral and temporal shaping of the deep UV pulses by pulse shaping the infrared laser used to seed the process. Although we showed that our approach works for generating light at 259 nm, the total pulse energy achieved seems limited to approximately the same value as past work. However, the techniques we investigated may well have benefits for extending this source to much shorter wavelength output.

43 PARTICLE ACCELERATORS↗
DOE OSTI2026

Seed-Mediated Colloidal Synthesis of Multimetallic and High-Entropy Alloy Nanocrystal Libraries with Enhanced Catalytic Performance

Engineering colloidally stable multimetallic nanocrystals offers many benefits in a wide range of applications and allows manipulation of physical, chemical, and electronic properties of materials at the nanoscale. Synthesis routes are challenged by the chemical complexity required to temporally and spatially coordinate the reduction and alloying of multiple metal species, which has hampered the development of tunable libraries of colloidal materials to date. Here, in this work, we demonstrate a seed-mediated synthesis method to incorporate five or more metal elements into uniform, colloidally stable nanocrystals. By integrating machine learning-accelerated simulations, the synthesis of shortlisted high-entropy alloy nanocrystals was demonstrated. Multiple seed materials can be used, leading to a library of multimetallic nanocrystals with tunable electronic, physical, and alloy structures. The advantage of this synthetic protocol is highlighted in the preparation of catalytic materials that showed 2 orders of magnitude higher reaction rates than monometallic catalysts and outstanding thermal stability, thus highlighting the promise of this approach for high-performance materials in many areas.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Performance Improvements for the Griffin Transport Solvers

Griffin is a Multiphysics Object-Oriented Simulation Environment based reactor multiphysics analysis application jointly developed by Idaho National Laboratory and Argonne National Laboratory. Griffin includes a variety of deterministic radiation transport solvers for fixed source, k-eigenvalue, adjoint, and subcritical multiplication, as well as transient solvers for point-kinetics, improved quasi-static, and spatial dynamics. A code assessment performed in FY-20 identified two significant issues with the transport solvers in Griffin: first, the primary heterogeneous SN (discrete ordinates) transport solver based on continuous finite element methods required significant mesh refinement and higher memory usage compared to solvers based on the method of characteristic for equivalent accuracy. Second, the homogeneous PN (spherical harmonics expansion) transport solver did not adequately support polynomial refinement, which is a feature usually required for problems with spatial homogenization and pronounced streaming, typical in fast or gas-cooled reactor systems. To address the first issue, the development effort focused on the more promising discontinuous finite element method (DFEM)-based SN transport solver in Griffin. The addition of an asynchronous parallel transport sweeper and coarse mesh finite difference (CMFD) acceleration have rendered a superior heterogeneous SN transport capability for multiphysics problems that requires far less computing resources in terms of both CPU time and memory usage. This is demonstrated with typical thermal- and fast-spectrum reactor benchmark problems, including 2D Transient Reactor Test, 3D Advanced Burner Test Reactor (ABTR), and 2D and 3D Empire microreactor. For the second issue, the development effort focused on a new transport solver based on the hybrid finite element PN method (HFEM-PN), equivalent to the variational nodal method, as well as a new diffusion solver based on HFEM-Diffusion. This solver is intended for homogenized domains with multiphysics coupling (i.e., supports mesh displacement, seamless temperature feedback, etc.). Initial calculations with the HFEM-Diffusion implementation show very good parallel efficiency for the residual evaluations with the 2D ABTR benchmark. A future development effort will be centered on further improvements to the CMFD, HFEM-PN, and DFEM diffusion solvers to ensure Griffin meets performance and software quality assurance requirements for advanced reactor design and analysis.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRS1984

An implicit form for the Osher upwind scheme

Conservative upwind schemes for the Euler equations, such as the Osher scheme, accurately resolve flow discontinuities and correctly model the physics of the problem. However, these schemes require many more arithmetic operations per integration step than simple central-difference schemes and hence result in large computing times. An implicit version of the first-order- and second-order-accurate Osher schemes in two spatial dimensions and generalized coordinates is developed in this study. Because implicit schemes permit the use of large integration steps, in many cases they require fewer integration steps to reach steady-state (especially in calculations on grids with widely varying mesh-cell sizes). The implicit scheme developed in this study accelerated convergence speeds by almost an order of magnitude in the problems considered. Test cases include quasi-one-dimensional nozzle flow and supersonic flow past a cylinder.

Rai, M. M.↗
NASA NTRS1984

Correlated observations of impulsive UV and hard X-ray bursts in solar flares from the solar maximum mission

An investigation is conducted of the temporal and spatial structures of UV and hard X-ray bursts in a disk and a limb flare observed with instruments on the Solar Maximum Mission satellite. Attention is given to the transient UV brightening before the flare, the impulsive enhancement of UV continuum emission, the relationship between emission source region and particle acceleration region, and large scale excitations. The most active part of the active region appears to be the most flare-productive region. These regions exhibit high UV activities with numerous UV transient bursts occurring in many small kernels.

Cheng, C.-C.↗
NASA NTRS1998

Particle Detectors and Data Analysis for Cusp Transient Features Campaign

On December 3, 1997, a rocket payload (36.152) was launched from Ny Alesund into the dark cusp at 0906:00 U (1206:00 LT) during an interval of southward B(sub Z), and positive B(sub y). Launch occurred during a time interval of northeastward moving auroral forms observed between 0845 and 0945 UT by ground-based meridian scanning photometers. Ground photometric measurements during the flight show that the payload passed over the poleward portion of the most intense 6300 A emissions of the dayside cusp/cleft region. Electrons of energy up to a few hundred eV were detected immediately upon instrument turn-on at an altitude of 205 km and throughout the flight until the payload reached an altitude of approximately 197 km on the downleg. Electron spectra were either quasithermal with peak energies approximately 100 eV or showed evidence of acceleration along the magnetic field line by potentials of 100-200 V. Precipitating ions were observed throughout much of the flight. Their spectra were broadly peaked in energy with the peak energy decreasing from approximately 500 eV to approximately 250 eV as the payload flew approximately westward over the dayside precipitationregion. Structure(spatial or temporal intensity variation) was observed between T + 180 s and T + approximately 400 s. At the rocket altitudes(less than 450km) the ions were observed to be precipitating. During the flight, the DMSPF-13 satellite passed through the all-sky imager field-of-view just poleward of the brightest dayside emissions enabling the identification of plasma sheet and boundary layer regions along the orbit. We thus conclude that particle fluxes detected by the rocket flight were either cusp plasma or boundary layer/mantle plasmajust poleward of the dayside cusp/cleft. Further investigation of the particle characteristics and their relationship to ionospheric convection patterns is continuing.

Sharber, James R.↗
NASA NTRS1997

Development of coronal mass ejections and association with interplanetary events

Results are presented on the development of two coronal mass ejections (CMEs) obtained by comparing the observations of the large angle spectroscopic coronagraph (LASCO) and the extreme ultraviolet imaging telescope (EIT) instrument onboard the SOHO with those of the Nancay radioheliograph. The radioheliograph provides images at five levels in the corona. An excellent spatial association is found between the position and extent of the type 4 radio sources and the CMEs seen by LASCO. One result is the existence for these two events of discrete successive phases in their development. For these events, Ulysses and SOHO missions measured interplanetary particles of coronal origin. The coronal acceleration site was attempted to be identified, as well as the path of these particles from the corona to the interplanetary medium.

Pick, M.↗
NASA NTRS1999

Mechanisms of Sensorimotor Adaptation to Centrifugation

We postulate that centripetal acceleration induced by centrifugation can be used as an inflight sensorimotor countermeasure to retain and/or promote appropriate crewmember responses to sustained changes in gravito-inertial force conditions. Active voluntary motion is required to promote vestibular system conditioning, and both visual and graviceptor sensory feedback are critical for evaluating internal representations of spatial orientation. The goal of our investigation is to use centrifugation to develop an analog to the conflicting visual/gravito-inertial force environment experienced during space flight, and to use voluntary head movements during centrifugation to study mechanisms of adaptation to altered gravity environments. We address the following two hypotheses: (1) Discordant canal-otolith feedback during head movements in a hypergravity tilted environment will cause a reorganization of the spatial processing required for multisensory integration and motor control, resulting in decreased postural stability upon return to normal gravity environment. (2) Adaptation to this "gravito-inertial tilt distortion" will result in a negative after-effect, and readaptation will be expressed by return of postural stability to baseline conditions. During the third year of our grant we concentrated on examining changes in balance control following 90-180 min of centrifugation at 1.4 9. We also began a control study in which we exposed subjects to 90 min of sustained roll tilt in a static (non-rotating) chair. This allowed us to examine adaptation to roll tilt without the hypergravity induced by centrifugation. To these ends, we addressed the question: Is gravity an internal calibration reference for postural control? The remainder of this report is limited to presenting preliminary findings from this study.

Paloski, W. H.↗
NASA NTRS2013

Cloud Absorption Radiometer Autonomous Navigation System - CANS

CAR (cloud absorption radiometer) acquires spatial reference data from host aircraft navigation systems. This poses various problems during CAR data reduction, including navigation data format, accuracy of position data, accuracy of airframe inertial data, and navigation data rate. Incorporating its own navigation system, which included GPS (Global Positioning System), roll axis inertia and rates, and three axis acceleration, CANS expedites data reduction and increases the accuracy of the CAR end data product. CANS provides a self-contained navigation system for the CAR, using inertial reference and GPS positional information. The intent of the software application was to correct the sensor with respect to aircraft roll in real time based upon inputs from a precision navigation sensor. In addition, the navigation information (including GPS position), attitude data, and sensor position details are all streamed to a remote system for recording and later analysis. CANS comprises a commercially available inertial navigation system with integral GPS capability (Attitude Heading Reference System AHRS) integrated into the CAR support structure and data system. The unit is attached to the bottom of the tripod support structure. The related GPS antenna is located on the P-3 radome immediately above the CAR. The AHRS unit provides a RS-232 data stream containing global position and inertial attitude and velocity data to the CAR, which is recorded concurrently with the CAR data. This independence from aircraft navigation input provides for position and inertial state data that accounts for very small changes in aircraft attitude and position, sensed at the CAR location as opposed to aircraft state sensors typically installed close to the aircraft center of gravity. More accurate positional data enables quicker CAR data reduction with better resolution. The CANS software operates in two modes: initialization/calibration and operational. In the initialization/calibration mode, the software aligns the precision navigation sensors and initializes the communications interfaces with the sensor and the remote computing system. It also monitors the navigation data state for quality and ensures that the system maintains the required fidelity for attitude and positional information. In the operational mode, the software runs at 12.5 Hz and gathers the required navigation/attitude data, computes the required sensor correction values, and then commands the sensor to the required roll correction. In this manner, the sensor will stay very near to vertical at all times, greatly improving the resulting collected data and imagery. CANS greatly improves quality of resulting imagery and data collected. In addition, the software component of the system outputs a concisely formatted, high-speed data stream that can be used for further science data processing. This precision, time-stamped data also can benefit other instruments on the same aircraft platform by providing extra information from the mission flight.

Kahle, Duncan↗
NASA NTRS2019

Using Science Operations Tools and Methods from NASA for Remote Presence Ocean Exploration on Earth: E/V Nautilus Cruise NA108

NASA Ames' Exploration Ground Data Systems (xGDS) supports rapid scientific decision making by synchronizing information in time and space, including video and still images, scientific instrument data, and science and operations notes in geographic and temporal context. We have deployed xGDS at multiple NASA field analog missions over the past decade.In the last two years, we have participated in SUBSEA, a multi-institution collaborative project. SUBSEA used the research ship E/V Nautilus along with its two remotely operated vehicles (ROVs), Hercules and Argus, to explore deep ocean volcanic vents as an analog for ocean worlds (e.g. Enceladus). This work allowed us to compare the existing oceanographic operations methods and technologies used for ocean exploration with corresponding tools and approaches developed and used at NASA. In the first year of SUBSEA we observed existing remote science operations from the Inner Space Center (ISC). In the second year, we deployed xGDS at ISC to complement existing capabilities with xGDS tools designed to support remote Nautilus science operations from the ISC. During operations, video, ROV position and instrument telemetry were streamed from the ship to the ISC. As the science team watched dive operations, they could annotate the data with observations that were relevant to their work domain. Later, the team members could review the data at their own pace to collaboratively develop a dive plan for the next day, which had to be delivered on a fixed daily schedule.The opportunity to compare operations under different conditions enabled us to make several key observations about conducting remote science and planning operations efficiently: (i) Reviewing data collaboratively and interactively with temporal and spatial context was critical for the remote science team's ability to plan dive operations on the Nautilus. (ii) Science team members were actively engaged with the remote dive operations because they could interact with the collected data and visualize it as they desired. (iii) Being able to replay past events at accelerated speeds, and jump to points in time and spaced based on search results, provided efficient access to critical points of interest in a massive volume of data, so the remote science team could deliver plans on time. SUBSEA (Systematic Underwater Biogeochemical Science and Exploration Analog) is a multi-institution collaboration supported by NASA, NOAA's Office of Exploration Research (OER), the Ocean Exploration Trust (OET) and the University of Rhode Island's Graduate School of Oceanography (GSO). ISC is GSO's telepresence operations facility.

Lees, David S.↗
NASA NTRS2020

Conducting Efficient Remote Science and Planning Operations for Ocean Exploration Using Exploration Ground Data Systems (xGDS)

NASA Ames’ Exploration Ground Data Systems (xGDS) supports rapid scientific decision making by synchronizing information in time and space, including video and still images, scientific instrument data, and science and operations notes in geographic and temporal context. We have deployed xGDS at multiple NASA field analog missions over the past decade. In the last two years, we have participated in SUBSEA, a multi-institution collaborative project*. SUBSEA used the research ship E/V Nautilus along with its two remotely operated vehicles (ROVs), Hercules and Argus, to explore deep ocean volcanic vents as an analog for ocean worlds (e.g. Enceladus). This work allowed us to compare the existing oceanographic operations methods and technologies used for ocean exploration with corresponding tools and approaches developed and used at NASA. In the first year of SUBSEA we observed existing remote science operations from the Inner Space Center (ISC)**. In the second year, we deployed xGDS at ISC to complement existing capabilities with xGDS tools designed to support remote Nautilus science operations from the ISC. During operations, video, ROV position and instrument telemetry were streamed from the ship to the ISC. As the science team watched dive operations, they could annotate the data with observations that were relevant to their work domain. Later, the team members could review the data at their own pace to collaboratively develop a dive plan for the next day, which had to be delivered on a fixed daily schedule. The opportunity to compare operations under different conditions enabled us to make several key observations about conducting remote science and planning operations efficiently: (i) Reviewing data collaboratively and interactively with temporal and spatial context was critical for the remote science team’s ability to plan dive operations on the Nautilus. (ii) Science team members were actively engaged with the remote dive operations because they could interact with the collected data and visualize it as they desired. (iii) Being able to replay past events at accelerated speeds, and jump to points in time and spaced based on search results, provided efficient access to critical points of interest in a massive volume of data, so the remote science team could deliver plans on time. * SUBSEA (Systematic Underwater Biogeochemical Science and Exploration Analog) is a multi-institution collaboration supported by NASA, NOAA’s Office of Exploration Research (OER), the Ocean Exploration Trust (OET) and the University of Rhode Island’s Graduate School of Oceanography (GSO).

Cohen, Tamar E.↗
DOE OSTI2020

Accelerating Finite-temperature Kohn-Sham Density Functional Theory\ with Deep Neural Networks

We present a numerical modeling workflow based on machine learning (ML) which reproduces the the total energies produced by Kohn-Sham density functional theory (DFT) at finite electronic temperature to within chemical accuracy at negligible computational cost. Based on deep neural networks, our workflow yields the local density of states (LDOS) for a given atomic configuration. From the LDOS, spatially-resolved, energy-resolved, and integrated quantities can be calculated, including the DFT total free energy, which serves as the Born-Oppenheimer potential energy surface for the atoms. We demonstrate the efficacy of this approach for both solid and liquid metals and compare results between independent and unified machine-learning models for solid and liquid aluminum. Our machine-learning density functional theory framework opens up the path towards multiscale materials modeling for matter under ambient and extreme conditions at a computational scale and cost that is unattainable with current algorithms.

36 MATERIALS SCIENCE↗