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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Annihilation-gamma-based diagnostic techniques for magnetically confined electron–positron pair plasma

Efforts are underway to magnetically confine electron–positron pair plasmas to study their unique behaviour, which is characterized by significant changes in plasma time and length scales, supported waves and unstable modes. However, use of conventional plasma diagnostics presents challenges with these low-density and annihilating matter–antimatter plasmas. To address this problem, we propose to develop techniques based on the distinct emission provided by annihilation. This emission exhibits two spatial correlations: the distance attenuation of isotropic sources and the back-to-back propagation of momentum-preserving 2 $\gamma$ annihilation. We present the results of our analysis of the $\gamma$ emission rate and the spatial profile of the annihilation in a magnetized pair plasma from direct pair collisions, from the formation and decay of positronium as well as from transport processes. In order to demonstrate the effectiveness of annihilation-based techniques, we tested them on annular $\gamma$ emission profiles produced by a $\beta ^+$ radioisotope on a rotating turntable. Direct and positronium-mediated annihilation result in overlapping volumetric $\gamma$ sources, and the 2 $\gamma$ emission from these volumetric sources can be tomographically reconstructed from coincident counts in multiple detectors. Transport processes result in localized annihilation where field lines intersect walls, limiters or internal magnets. These localized sources can be identified by the fractional $\gamma$ counts on spatially distributed detectors.

Physics↗
NASA NTRS1975

Nuclear emulsion measurements of the astronauts' radiation exposures on Skylab missions 2, 3, and 4

On the Skylab missions, Ilford G.5 and K.2 emulsions were flown as part of passive dosimeter packs carried by the astronauts on their wrists. Due to the long mission times, latent image fading and track crowing imposed limitations on a quantitative track and grain count analysis. For Skylab 2, the complete proton energy spectrum was determined within reasonable error limits. A combined mission dose equivalent of 2,490 millirems from protons, tissue stars and neutrons was measured on Skylab 2. A stationary emulsion stack, kept in a film vault drawer on the same mission, displayed a highly structured directional distribution of the fluence of low-energy protons (enders) reflecting the local shield distribution. On the 59 and 84-day mission 3 and 4, G.5 emulsions had to be cut on the microtom to 5-7 microns for microscopic examination. Even so, the short track segments in such thin layers precluded a statistically reliable grain count analysis. However, the K.2 emulsions still allowed accurate proton ender counts without special provisions.

Schaefer, H. J.↗
NASA NTRS2014

Integrated Arrival and Departure Schedule Optimization Under Uncertainty

In terminal airspace, integrating arrivals and departures with shared waypoints provides the potential of improving operational efficiency by allowing direct routes when possible. Incorporating stochastic evaluation as a post-analysis process of deterministic optimization, and imposing a safety buffer in deterministic optimization, are two ways to learn and alleviate the impact of uncertainty and to avoid unexpected outcomes. This work presents a third and direct way to take uncertainty into consideration during the optimization. The impact of uncertainty was incorporated into cost evaluations when searching for the optimal solutions. The controller intervention count was computed using a heuristic model and served as another stochastic cost besides total delay. Costs under uncertainty were evaluated using Monte Carlo simulations. The Pareto fronts that contain a set of solutions were identified and the trade-off between delays and controller intervention count was shown. Solutions that shared similar delays but had different intervention counts were investigated. The results showed that optimization under uncertainty could identify compromise solutions on Pareto fonts, which is better than deterministic optimization with extra safety buffers. It helps decision-makers reduce controller intervention while achieving low delays.

stochastic optimization↗
NASA NTRS1999

Reprocessing Microflare Data

The report concerns work on detecting and cataloging solar microflares using an automated. An accompanying figure represents the solar microflare distribution during the period of April 1991 to November 1992, the height of solar activity after the launch of CGRO. It also shows the distribution extending below the distribution obtained at GSFC by manual means. We have implemented significant refinements in the search algorithm. The algorithm in its simplest form searches for transient events and based upon the distribution of the signal among the different BATSE detectors, we can assign it to be of solar origin if the signal distribution conforms to what one expects from a burst or transient from that direction. One of the major problems in an earlier effort was to search for microflares and large flares simultaneously. The requirement for a dynamic range of almost 10(exp 4) resulted in ambiguous identifications at the low side of the distribution. We have since restricted the search to events with peak count rates under 2000/s. Larger events are easily identified in the manual search, so we have chosen not to duplicate that work. The second problem was that missing counts existed below channel 0 in the BATSE Large Area Detector (LAD) data. These have been recovered and are now included in the search process. This provides data below 20 keV, and as we get closer to the thermal part of the spectrum, it provides greater sensitivity. The third problem was that too many BATSE detectors were used in the search. Detectors with pointing directions far from the Sun, although detecting the event, had poorly known responses. Detectors greater than approximately 60 degrees off the Sun are no longer included in the search process. By reducing the systematic errors with the large off-axis detectors we can conduct more rigorous statistical tests of a candidate event to ascertain whether it originated from the solar direction. We have reprocessed the period in the early mission that covers solar maximum and constructed the microflare distribution shown in the figure. The results of the automated search start to deviate from the manual search results below about 1000/s. Not only do we now have this distribution but we have a database of solar microflares that was used to construct the distribution. This database contains the signal at higher energy channels as well as that in channel zero (and below). From this one can, using software at GSFC, construct a photon spectrum for some of the larger microflares. It can also be used in other solar studies, especially those that correlate the X-ray flux with emission at other wavelengths. With some additional effort we hope to integrate this database into the corresponding one residing at the Solar Data Analysis Center at GSFC. The entire CGRO mission's data can now be reprocessed to obtain the microflare distribution at all phases of the solar cycle. This work is in progress. The results of this work will be presented in forthcoming scientific workshops and conferences.

Ryan, James M.↗
DOE OSTI2025

Evaluation of the absolute single-photon detection efficiency of HRPPD

Pixelated High Rate Picosecond Photon Detectors (HRPPDs) by Incom Inc. are promising photosensors for use in Ring Imaging CHerenkov (RICH) detectors, where a high gain, sub-mm position resolution and sub-100ps timing resolution are required in a single photon mode. Quantum Efficiency (QE) has been measured for the first batch of EIC HRPPDs both by Incom and EIC research groups at Jefferson Lab and Brookhaven Lab, with peak values at ∼365 nm typically exceeding 30%. Furthermore, in this study, we present a first direct measurement of Photon Detection Efficiency being equal to (17.1 ± 0.1 [stat] ± 0.3 [sys])% at 398.6 nm, for a pixel near the center of HRPPD, in a photoelectron pulse counting mode using a picosecond diode laser. HRPPD QE at the same spot and at the same wavelength was evaluated to be (24.4 ± 0.1 [stat] ± 0.3 [sys])%, leading to a Collection Efficiency estimate of (70.3 ± 1.6)%, which is consistent with the expectations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS2012

First Assessments of Predicted ICESat-2 Performance Using Aircraft Data

The Ice, Cloud, and land Elevation Satellite-2 (ICESat-2) is a next-generation laser altimeter designed to continue key observations of ice sheet elevation change, sea ice freeboard, vegetation canopy height, earth surface elevation, and sea surface height. Scheduled for launch in mid-2016, ICESat-2 will use a high repetition rate (10 kHz), small footprint (10 m nominal ground diameter) laser, and a single-photon-sensitive detection strategy (photon counting) to measure precise range to the earth's surface. Using green light (532 nm), the six beams of ICESat-2 will provide improved spatial coverage compared with the single beam of ICESat, while the differences in transmit energy among the beams provide a large dynamic range. The six beams are arranged into three pairs of beams which allow slopes to measured on an orbit-by-orbit basis. In order to evaluate models of predicted ICESat-2 performance and provide ICESat-2-like data for algorithm development, an airborne ICESat-2 simulator was developed and first flown in 2010. This simulator, the Multiple Altimeter Beam Experimental Lidar (MABEL) was most recently deployed to Iceland in April 2012 and collected approx 85 hours of science data over land ice, sea ice, and calibration targets. MABEL uses a similar photon-counting measurement strategy to what will be used on ICESat-2. MABEL collects data in 16 green channels and an additional 8 channels in the infrared aligned across the direction of flight. By using NASA's ER-2 aircraft flying at 20km altitude, MABEL flies as close to space as is practical, and collects data through approx 95% of the atmosphere. We present background on the MABEL instrument, and data from the April 2012 deployment to Iceland. Among the 13 MABEL flights, we collected data over the Greenland ice sheet interior and outlet glaciers in the southwest and western Greenland, sea ice data over the Nares Strait and Greenland Sea, and a number of small glaciers and ice caps in Iceland and Svalbard. Several of the flights were coincident in time and space with NASA's Operation IceBridge, which provides an independent data set for validation. MABEL also collected data along CryoSat track 10482 in north central Greenland approximately one month after CryoSat passed overhead.

Neumann, Thomas↗
NASA NTRS1999

Solar Microflare with BATSE

Our work on detecting and cataloging solar microflares using an automated method is illustrated in the accompanying figure. The figure represents the solar microflare distribution during the period of April 1991 to November 1992, the height of solar activity after the launch of The Compton Gamma Ray Observatory (CGRO). It also shows the distribution extending below the distribution obtained at Goddard Space Flight Center (GSFC) by manual means. We have implemented significant refinements in the search algorithm. The algorithm in its simplest form searches for transient events and based upon the distribution of the signal among the different Burst and Transient Source Experiment (BATSE) detectors, we can assign it to be of solar origin if the signal distribution conforms to what one expects from a burst or transient from that direction. One of the major problems in the earlier effort was to search for microflares and large flares simultaneously. The requirement for a dynamic range of almost 10 (exp 4) resulted in ambiguous identifications at the low side of the distribution. We have since restricted the search to events with peak count rates under 2000 s (exp -1). Larger events are easily identified in the manual search, so we have chosen not to duplicate that work. The second problem was that missing counts existed below channel 0 in the Burst and Transient Source Experiment Large Area Detector data (BATSE LAD). These have been recovered and are now included in the search process. This provides data below 20 keV, and as we get closer to the thermal part of the spectrum, it provides greater sensitivity. The third problem was that too many BATSE detector were used in the search. Detectors with pointing directions far from the Sun, although detecting the event, had poorly known responses. Detectors greater than approximately 60 deg. off the Sun are no longer included in the search process. By reducing the systematic errors with the large off-axis detectors we can conduct more rigorous statistical tests of a candidate event to ascertain whether it originated from the solar direction. We have reprocessed the period in the early mission that covers solar maximum and constructed the microflare distribution shown in the figure. The results of the automated search start to deviate from the manual search results below about 1000 s (exp -1). Not only do we now have this distribution but we have a database of solar microflares that was used to construct the distribution. This database contains the signal at higher energy channels as well as that in channel zero (and below). From this one can, using software at GSFC, construct a photon spectrum for some of the larger microflares. It can also be used in other solar studies, especially those that correlate the X-ray flux with emission at other wavelengths. With some additional effort we hope to integrate this database into the corresponding one residing at the Solar Data Analysis Center at GSFC. The entire CGRO mission's data can now be reprocessed to obtain the microflare distribution at all phases of the solar cycle. This work is in progress. The results of this work will be presented in forthcoming scientific workshops and conferences.

Ryan, James M.↗
DOE OSTI2021

Comments on Brane Recombination, Finite Flux Vacua, and the Swampland

The Swampland program relies heavily on the conjecture that there can only be a finite number of flux vacua (FFV conjecture). Stipulating this FFV conjecture and applying it to some older work in flux vacua construction, we show that within a patch of the landscape the FFV conjecture makes predictions on the nonexistence of otherwise viable nonperturbative objects arising from brane recombination. Future gains in the direct nonperturbative analysis could, therefore, not only test this prediction but also test portions of the Swampland program itself. We also discuss implications of a weaker FFV conjecture on the counting of flux vacua which predicts the positivity of the brane central charge if the EFT analysis is to be qualitatively trusted.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1992

Low cost, SPF aluminum cryogenic tank structure for ALS

Past production work has shown that cryogenic tank structure for the Shuttle Booster Rockets and the Titan system have very high life cycle costs for the fuel tank structure. The tanks are machined stiffener-skin combination that are subsequently formed into the required contour after machining. The material scrap rate for these configurations are usually high, and the loss of a tank panel due to forming or heat treatment problems is very costly. The idea of reducing the amount of scrap material and scrapped structural members has prompted the introduction of built-up structure for cryogenic tanks to be explored on the ALS program. A build-up structure approach that has shown improvements in life cycle cost over the conventional built-up approach is the use of superplastically formed (SPF) stiffened panels (reducing the overall part count and weight for the tank) resistance spot welded (RSW) to outer tank skin material. The stiffeners provide for general stability of the tank, while the skin material provides hoop direction continuity for the loads.

Anton, Claire E.↗
NASA NTRS1984

Fundamental Equations of the LIF Hydroxyl Measurements, Appendix a

The equation relating OH concentration to the observed detector count rate for a given laser flux is defined. That equation, which will be referred to henceforth as the central equation for absolute sensitivity, will be cast in terms of standard spectroscopic quantities such as oscillator strengths, Hoenl-London factors, rotational and vibrational quantum numbers, etc., such that it may be tested directly under laboratory conditions. The working expressions used by each of the OH laser induced fluorescence (LIF) groups will be related to this central equation, thereby establishing a common language for the comparison of experimental results and the definition of LIF system performance. The relevant structural details of the OH radical via a spectroscopic description of the energy levels and transitions employed in the LIF method are detailed. The central equation relating observed count rate to absolute concentration will be derived, and that equation will be related to the observed quantities cited by each of the experimental groups engaged in the measurement of OH in the Earth's atmosphere.

Source record↗
DOE OSTI2025

Neutron production and dosimetry with D(D,n) 3 He, 12 C(D,n) 13 N and 7 Li(p,n) 7 Be reactions at the Sandia Ion Beam Laboratory

Neutrons are produced at the Sandia Ion Beam Laboratory (IBL) using a beam of 280 keV D 2 + ions onto an erbium deuteride target. At test locations in the forward direction these neutrons have energies of about 2.9 MeV and a maximum flux on the flange of the test chamber of about 10 10 n/cm 2 /hour. Dosimetry is done by counting associated charged particles and by nickel foil activation dosimetry. Neutrons with higher energies, up to 6 MeV are produced using higher energy deuterium, up to 3 MeV, from the Pelletron ion accelerator at the IBL on a deuteride target. This report provides detailed information on the methods used for the production and dosimetry of neutrons by the D(D,n) 3 He nuclear reaction at the IBL. Neutron production by the 7 Li(p,n) 7 Be reaction with a proton beam from the Pelletron on a lithium target, such as LiF is also discussed. This produces neutrons with lower energy, in the range from about 0.1 to 1.3 MeV. Neutron production by the 12 C(D,n) 13 N reaction is also discussed. The purpose of this report is to provide information needed to test the effects of neutron irradiation on semiconductor materials and devices at the Sandia IBL.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Pb-Apatite Framework as a Generator of Novel Flat-Band CuO-Based Physics

Based upon density functional theory (DFT) calculations, we present the basic electronic structure of CuPb 9 (PO 4 ) 6 O (Cu-doped lead apatite, aka LK-99), in two scenarios: (1) where the structure is constrained to the P3 symmetry and (2) where no symmetry is imposed. At the DFT level, the former is predicted to be metallic while the latter is found to be a charge-transfer insulator. In both cases the filling of these states is nominally d 9 , consistent with the standard Cu 2+ valence state, and Cu with a local magnetic moment of order 0.7 μ B . In the metallic case we find these states to be unusually flat (∼0.2 eV dispersion), giving a very high density of electronic states (DOS) at the Fermi level that we argue can be a host for novel electronic physics. The flatness of the bands is the likely origin of symmetry-lowering gapping possibilities that would remove the spectral weight from E F . Motivated by some initial experimental observations of metallic or semiconducting behavior, we propose that disorder (likely structural) is responsible for closing the gap. Here, we consider a variety of possibilities that could possibly close the charge-transfer gap but limit consideration to kinds of disorder that preserve electron count. Of the possible kinds we considered (spin disorder, O populating vacancy sites, and Cu on less energetically favorable Pb sites), the local Cu moment, and consequently the charge-transfer gap, remains robust. We conclude that disorder responsible for metallic behavior entails some kind of doping where the electron count changes. Further, we claim that the emergence of the flat bands should be due to weak wave function overlap between the orbitals on Cu and O sites, owing to the directional character of the constituent orbitals. Therefore, finding an appropriate host structure for minimizing hybridization between Cu and O while allowing them to still weakly interact should be a promising route for generating flat bands at E F which can lead to interesting electronic phenomena, regardless of whether LK-99 is a superconductor.

36 MATERIALS SCIENCE↗
NASA NTRS2016

Recurrence Rate and Magma Effusion Rate for the Latest Volcanism on Arsia Mons, Mars

Magmatism and volcanism have evolved the Martian lithosphere, surface, and climate throughout the history of Mars. Constraining the rates of magma generation and timing of volcanism on the surface clarifies the ways in which magma and volcanic activity have shaped these Martian systems. The ages of lava flows on other planets are often estimated using impact crater counts, assuming that the number and size-distribution of impact craters per unit area reflect the time the lava flow has been on the surface and exposed to potential impacts. Here we show that impact crater age model uncertainty is reduced by adding stratigraphic information observed at locations where neighboring lavas abut each other, and demonstrate the significance of this reduction in age uncertainty for understanding the history of a volcanic field comprising 29 vents in the 110-kilometer-diameter caldera of Arsia Mons, Mars. Each vent within this caldera produced lava flows several to tens of kilometers in length; these vents are likely among the youngest on Mars, since no impact craters in their lava flows are larger than 1 kilometer in diameter. First, we modeled the age of each vent with impact crater counts performed on their corresponding lava flows and found very large age uncertainties for the ages of individual vents, often spanning the estimated age for the entire volcanic field. The age model derived from impact crater counts alone is broad and unimodal, with estimated peak activity in the field around 130Ma (megaannum, 1 million years). Next we applied our volcano event age model (VEAM), which uses a directed graph of stratigraphic relationships and random sampling of the impact crater age determinations to create alternative age models. Monte Carlo simulation was used to create 10,000 possible vent age sets. The recurrence rate of volcanism is calculated for each possible age set, and these rates are combined to calculate the median recurrence rate of all simulations. Applying this approach to the 29 volcanic vents, volcanism likely began around 200-300Ma then first peaked around 150Ma, with an average production rate of 0.4 vents per Myr (million years). The recurrence rate estimated including stratigraphic data is distinctly bimodal, with a second, lower peak in activity around 100Ma. Volcanism then waned until the final vents were produced 10-90Ma. Based on this model, volume flux is also bimodal, reached a peak rate of 1-8 cubic kilometers per million years by 150Ma and remained above half this rate until about 90Ma, after which the volume flux diminished greatly. The onset of effusive volcanism from 200-150Ma might be due to a transition of volcanic style away from explosive volcanism that emplaced tephra on the western flank of Arsia Mons, while the waning of volcanism after the 150Ma peak might represent a larger-scale diminishing of volcanic activity at Arsia Mons related to the emplacement of flank apron lavas.

Richardson, Jacob A.↗
NASA NTRS2024

A Review of Twenty-Six Years of U.S. Weather Radar Detection of Meteorite Falls

Weather radars have proven to be a valuable tool for detection, rapid recovery, and analysis of meteorite falls and fall statistics. The U.S. operates a nationwide weather radar network (NEXRAD) which will be discussed here, but it is important to acknowledge that weather radars operate worldwide and efforts are underway to utilize this rich resource. By the author’s count, since the NEXRAD system came online in the late 1990s it has detected 34 recovered meteorite falls and another 33 unrecovered probable falls. Weather radars are powerful tools because they directly detect meteorites falling after the end of their luminous flight, during the "dark flight" period. This allows rapid recovery through detection and modeling of fall locations down to as little as tens of meters. They are also the only tool that analyzes meteorites that survive their parent fireball, before many or all of them are lost to terrain. This allows direct measurement of meteorite mass, particle size distribution, and with additional work should allow calculation of pre-atmospheric mass and a measure of whole-body strength.

M D Fries↗
DOE OSTI2026

High sensitivity measurement of femtogram-level 238 Pu by thermal ionization mass spectrometry with correction of background 238 U

Low-concentration plutonium isotopic measurements provide a valuable fingerprint to identify possible material origins in the context of environmental contamination monitoring, environmental tracing, nuclear safeguards, nuclear forensics, and treaty monitoring. Thermal ionization mass spectrometry (TIMS) has long been recognized as one of the most sensitive techniques for plutonium isotopic measurement, but has not generally been utilized for 238 Pu determination, especially at low concentrations, due to an isobaric interference from 238 U, prevalent as background. Here, this work demonstrates a new analytical technique for correction of background 238 U from the 238 Pu counts collected during a TIMS analysis. The technique takes advantage of the higher ionization temperature of U relative to Pu and uses a 235 U tracer added after plutonium purification chemistry for 238 U semi-quantitative determination. This technique has been successfully applied to the determination of 238 Pu concentration and the 238 Pu/ 239 Pu ratio in sample types including single-isotope standards, isotopic certified reference materials, matrix-containing environmental reference materials, and simulated nuclear detonation debris. The results have been directly compared on a sample-by-sample basis to alpha spectrometry results. The detection limit by this new technique is 0.23 fg 238 Pu, which was previously unachievable by mass spectrometry and is possible in around 1 h of analysis time post-chemistry compared to weeks of required counting time by alpha spectrometry (at the same atom amount). We also present original, high precision data for Pu isotope concentrations in IAEA-384, Fangataufa Sediment, including 242 Pu results for the first time. The new technique allows measurement of a key isotope, 238 Pu, that was previously not measured in small environmental or nuclear forensics collections.

238Pu↗
NASA NTRS1998

Tropospheric Wind Profile Measurements with a Direct Detection Doppler Lidar

Research has established the importance of global tropospheric wind measurements for large scale improvements in numerical weather prediction. In addition, global wind measurements provide data that are fundamental to the understanding and prediction of global climate change. These tasks are closely linked with the goals of the NASA Earth Science Enterprise and Global Climate Change programs. NASA Goddard has been actively involved in the development of direct detection Doppler lidar methods and technologies to meet the wind observing needs of the atmospheric science community. In this paper we describe a recently developed prototype wind lidar system using a direct detection Doppler technique for measuring wind profiles from the surface through the troposphere. This system uses a pulsed ND:YAG laser operating at 1064 nm as the transmitter. The laser pulse is directed to the atmosphere using a 40 cm diameter scan mirror. The portion of the laser energy backscattered from aerosols and molecules is collected by a 40 cm diameter telescope and coupled via fiber optics into the Doppler receiver. Single photon counting APD's are used to detect the atmospheric backscattered signal. The principle element of the receiver is a dual bandpass tunable Fabry Perot etalon which analyzes the Doppler shift of the incoming laser signal using the double edge technique. The double edge technique uses two high resolution optical filters having bandpasses offset relative to one another such that the 'edge' of the first filter's transmission function crosses that of the second at the half power point. The outgoing laser frequency is located approximately at the crossover point. Due to the opposite going slopes of the edges, a Doppler shift in the atmospheric backscattered laser frequency produces a positive change in signal for one filter and a negative change in the second filter. Taking the ratio of the two edge channel signals yields a result which is directly proportional to the component of the wind along the line-of-sight of the laser. Measuring the radial wind in several directions provides sufficient information to determine the true wind speed and direction. The lidar has operated from our laboratory at Goddard since June, 1997. Wind profiles have been obtained to altitudes of 12 km with a vertical resolution of 330 in. Vector wind data are obtained by rotating the scan mirror to measure line-of-sight wind profiles for at least two azimuth angles at an elevation angle of 45 degrees. The precision of the data as determined from the standard deviation of multiple independent lidar profiles is in the range of 1 to 3 m/sec up to 10 km. Good agreement is obtained when the lidar data are compared with the upper air rawinsonde soundings taken at Dulles airport. Examples of the wind lidar data will be presented along with a description of the instrument and future developments.

Gentry, Bruce M.↗
DOE OSTI2024

IR-finite thermal acceleration radiation

A charge accelerating in a straight line following the Schwarzschild–Planck moving mirror motion emits thermal radiation for a finite period. Such a mirror motion demonstrates quantum purity and serves as a direct analogy of a black hole with unitary evolution and complete evaporation. Extending the analog to classical electron motion, we derive the emission spectrum, power radiated, and finite total energy and particle count, with particular attention to the thermal radiation limit. In conclusion, this potentially opens the possibility of a laboratory analog of black hole evaporation.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Lightweight and effective tensor sensitivity for atomistic neural networks

Atomistic machine learning focuses on the creation of models that obey fundamental symmetries of atomistic configurations, such as permutation, translation, and rotation invariances. In many of these schemes, translation and rotation invariance are achieved by building on scalar invariants, e.g., distances between atom pairs. There is growing interest in molecular representations that work internally with higher rank rotational tensors, e.g., vector displacements between atoms, and tensor products thereof. Here, we present a framework for extending the Hierarchically Interacting Particle Neural Network (HIP-NN) with Tensor Sensitivity information (HIP-NN-TS) from each local atomic environment. Crucially, the method employs a weight tying strategy that allows direct incorporation of many-body information while adding very few model parameters. We show that HIP-NN-TS is more accurate than HIP-NN, with negligible increase in parameter count, for several datasets and network sizes. As the dataset becomes more complex, tensor sensitivities provide greater improvements to model accuracy. In particular, HIP-NN-TS achieves a record mean absolute error of 0.927 $\frac{\text{kcal}}{\text{mol}}$ for conformational energy variation on the challenging COMP6 benchmark, which includes a broad set of organic molecules. We also compare the computational performance of HIP-NN-TS to HIP-NN and other models in the literature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗