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All sourcesNASA NTRSDOE OSTI
NASA NTRS1998

"CHON" particles: The interstellar component of cometary dust

Interstellar dust is characterized by strong absorption in the ultraviolet and the mid-IR. Current models of interstellar dust are based on three chemically distinct components: a form of carbon (usually graphite), a silicate, and a blend of polycyclic aromatic hydrocarbons or other carbonaceous material. Previous work using effective medium theories to understand the optical properties of cometary dust suggested that an amalgam of materials could reproduce the observed interstellar and cometary dust features. Recently, Lawler and Brownlee (1992) re-analyzed the PIA and PUMA-1 data sets from the Giotto flyby of P/Halley and discovered that the so-called "CHON" particles were actually composed of a blend of carbon-bearing and silicon-bearing materials. Based on effective medium theories, the absorption spectrum of such a material would display the spectral features of each of the components - strong UV absorption from the carbonaceous component and strong absorption in the IR from the silicate component. To test this idea, vapor-deposited samples were created using two different deposition techniques: sputtering with an argon RF magnetron and deposition from an argon plasma torch. Two different compositions were tested: a blend of graphite and silica in a 7:1 ratio and an amalgam of materials whose approximate composition matches the "CHON"-silicate abundances for the uncompressed PIA data set of Lawler and Brownlee: graphite, iron oxide, magnesium oxide, ammonium sulfate, calcium carbonate, and silica in mass ratios of 6:4.3:4:2.2:1:9. The samples were finely ground and pressed into 2" diameter disks using a 40 ton press. In all, four different experiments were performed: one with each of the compositions (C:SiO and "CHON") in both the RF magnetron and the plasma torch chambers. The RF magnetron created a uniform dark thin film on the substrate surface, and the plasma torch created a coating of small (<100 micron) diameter grey particles. The spectra of all four samples show a strong, broad absorption feature at around 220 nm as well as a strong but narrower absorption peak near 10 microns. The RF magnetron sputtered samples showed some sub-structure in the UV, and the peak of the absorption was shifted toward longer wavelengths. The UV absorption in the plasma torch deposited samples have no sub-structure, and the peak absorption is very near 220 nm. Strong absorption near 9 microns is seen in the spectra from both sample preparation techniques, and is consistent with the IR spectra of some terrestrial silicates. Other features, particularly at 6.2 and 8.6 microns, are seen in the interstellar medium. A strong feature near 2 microns is due to absorbed water in the sample. Based on the results of these experiments, there is evidence that a material with a composition similar to that detected in "CHON" particles in the coma of P/Halley have a spectral signature which reproduces the main absorption features of interstellar dust. This suggests that the "CHON" particles could be the interstellar component of cometary dust.

Lien, David J.↗
DOE OSTI2024

Low-energy enhancement in the magnetic dipole γ-ray strength functions of heavy nuclei

A low-energy enhancement (LEE), which was observed experimentally in the gamma-ray strength function (γSF) describing the decay of compound nuclei, would have profound effects on r-process nucleosynthesis if it persists in heavy neutron-rich nuclei. The LEE was shown to be a feature of the magnetic dipole (M1) strength function in configuration-interaction shell-model calculations in medium-mass nuclei. However, its existence in heavy open-shell nuclei remains an open question. Here, using a combination of many-body methods, we identify a LEE in the M1 γSFs of heavy samarium nuclei. In particular, we use the static-path plus random-phase approximation (SPA+RPA), which includes static and small-amplitude quantal fluctuations beyond the mean field. Using the SPA+RPA strength as a prior, we apply the maximum-entropy method (MEM) to obtain finite-temperature M1 γSFs from exact imaginary-time response functions calculated with the shell model Monte Carlo (SMMC) method. We find that the slope of the LEE in samarium isotopes is roughly independent of the average initial energy over a wide range below the neutron separation energy. As the neutron number increases, strength transfers to a low-energy excitation, which we interpret as the scissors mode built on top of excited states.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Date Release Report for Large Surface Explosion Coupling Experiment (LSECE) Nevada National Security Site

The DTRA sponsored 2020-2022 Large Surface Explosion Coupling Experiment (LSECE) consists of two large ground surface chemical explosions, data collection, analysis and modeling carried out in 2020-2022. The LSECE chemical explosions were carried out at the site of prior NNSA sponsored buried chemical explosions that were part of the Source Physics Experiment (SPE) Phase II in Dry Alluvium Geology (DAG). This report described the data collected under LSECE that is being made publicly available. The prior buried explosion DAG data are described in a separate report (https://www.osti.gov/biblio/1825534) and are also publicly available. The LSECE explosions, data analysis and numerical modeling work sponsored by DTRA were intended to address three objectives: 1) Generate seismo-acoustic data to test and improve numerical models of explosion energy coupling in dry alluvium geology; 2) To improve seismo-acoustic yield estimation techniques as a function of depth and medium properties; 3) To study and improve acoustic propagation modeling under two different atmospheric conditions. The LSECE data that were collected have expanded the prior DAG buried explosion dataset to include surface chemical explosions recorded on a common set of seismo-acoustic stations. They have allowed a more detailed study of above and below surface seismo-acoustic energy coupling with applications to explosion monitoring and assessment. The two approximately 1-ton TNT equivalent yield LSECE explosions were detonated at different times of the day to explore the effects of the different atmospheric conditions. The first chemical explosion “Artemis” was conducted before dawn when temperature inversions were present. The second chemical explosion “Apollo” was conducted on a sunny afternoon when the temperature gradient was more linear. The LSECE chemical explosion data were also collected across a variety of different sensor types to allow evaluation of their effectiveness in recovering useful information. The LSECE instrumentation included fiber optic or Distributed Acoustic Sensing (DAS), a dense array or Large-N array of seismometers, borehole accelerometers, DAS and a velocity meter, airborne acoustic instruments and a variety of visual and remote sensing data.

58 GEOSCIENCES↗
NASA NTRS1986

The effects of electron scattering opacity in the broad emission-line regions of quasars

It is demonstrated that three observational puzzles in quasars, nearly symmetric Lyman-alpha profiles, weakly asymmetric C IV 1549 A, and offsets between the peaks of these high ionization lines and the systematic velocity, can all be explained by the standard model of the physical state of the broad-line region with the addition of the simplest possible kinematics. Electron scattering in the intercloud medium is the essential ingredient that had been previously neglected. It is shown that the profiles depend at least as sensitively on the run of physical conditions as on the velocity law. Approximate analytic representations of the line emissivities based on detailed photoionization models are used to describe that dependence.

Kallman, T. R.↗
NASA NTRS1990

Evolution of a superbubble blastwave in a magnetized medium

Researchers investigate the effects of interstellar magnetic fields on the evolution and structure of interstellar superbubbles, using both analytic and numerical magnetohydrodynamic (MHD) calculations. These cavities of hot gas, surrounded by shells of cold dense material preceded by a shock wave result from the combined action of stellar winds and supernova explosions in OB associations. If the medium in which a superbubble goes off is homogeneous and unmagnetized, the blast wave expands isotropically. As the interstellar gas flows through the shock, it cools significantly and gets strongly compressed such that thermal pressure remains approximately equal to ram pressure. Hence, the swept up material is confined to a very thin shell. However, if the ambient medium is permeated by a uniform magnetic field B sub o approx. 3 mu G (typical value for the interstellar matter (ISM)), the configuration loses its spherical symmetry, and, due to magnetic pressure, the shell of swept up material does not remain thin. Researchers found the following qualitative differences: (1) Except in the immediate vicinity of the magnetic poles, the shell is supported by magnetic pressure. (2) The refraction of field lines at the shock and the thermal pressure gradient along the shell both contribute to accelerating the gas toward the equator. The resulting mass flux considerably decreases the column density at the magnetic poles. (3) Away from the poles, magnetic tension in the shell causes the field lines (particularly the inner boundary) to elongate in the direction of B sub o. In contrast, the shock wave radius increases with increasing theta. (4) The reduced inertia of a parcel in the polar neighborhood makes it easier to decelerate, and accounts for the dimple which appears at the poles in numerical simulations. This dimple also results from the necessity to call on intermediate shocks in order to insure a smooth transition between a purely thermal shock at the poles and a magnetic shock in the rest of the shell. (5) The shock wave propagates faster than in the absence of magnetic field, except near the poles where the reduced mass of the shell allows it to be more efficiently decelerated.

Ferriere, Katia M.↗
NASA NTRS2015

Spectral Confusion for Cosmological Surveys of Redshifted C II Emission

Far-infrared cooling lines are ubiquitous features in the spectra of star-forming galaxies. Surveys of redshifted fine-structure lines provide a promising new tool to study structure formation and galactic evolution at redshifts including the epoch of reionization as well as the peak of star formation. Unlike neutral hydrogen surveys, where the 21 cm line is the only bright line, surveys of redshifted fine-structure lines suffer from confusion generated by line broadening, spectral overlap of different lines, and the crowding of sources with redshift. We use simulations to investigate the resulting spectral confusion and derive observing parameters to minimize these effects in pencilbeam surveys of redshifted far-IR line emission. We generate simulated spectra of the 17 brightest far-IR lines in galaxies, covering the 150-1300 μm wavelength region corresponding to redshifts 0 < z < 7, and develop a simple iterative algorithm that successfully identifies the 158 μm [C II] line and other lines. Although the [C II] line is a principal coolant for the interstellar medium, the assumption that the brightest observed lines in a given line of sight are always [C II] lines is a poor approximation to the simulated spectra once other lines are included. Blind line identification requires detection of fainter companion lines from the same host galaxies, driving survey sensitivity requirements. The observations require moderate spectral resolution 700 < R < 4000 with angular resolution between 20″ and 10′, sufficiently narrow to minimize confusion yet sufficiently large to include a statistically meaningful number of sources.

galactic evolution at redshifts↗
NASA NTRS1993

Pinatubo and Pre-Pinatubo Optical-Depth Spectra: Mauna Loa Measurements, Comparisons, Inferred Particle Size Distributions, Radiative Effects, and Relationship to Lidar Data

The Ames airborne tracking sunphotometer was operated at the National Oceanic and Atmospheric Administration (NOAA) Mauna Loa Observatory (MLO) in 1991 and 1992 along with the NOAA Climate Monitoring and Diagnostics Laboratory (CMDL) automated tracking sunphotometer and lidar. June 1991 measurements provided calibrations, optical-depth spectra, and intercomparisons under relatively clean conditions; later measurements provided spectra and comparisons for the Pinatubo cloud plus calibration checks. June 1991 results are similar to previous MLO springtime measurements, with midvisible particle optical depth tau(sub p)(lambda = 0.526 microns) at the near-background level of 0.012 +/- 0.006 and no significant wavelength dependence in the measured range (lambda = 0.38 to 1.06 microns). The arrival of the Pinatubo cloud in July 1991 increased midvisible particle optical depth by more than an order of magnitude and changed the spectral shape of tau(sub p)(lambda) to an approximate power law with an exponent of about -1.4. By early September 1991, the spectrum was broadly peaked near 0.5 microns, and by July 1992, it was peaked near 0.8 microns. Our optical-depth spectra include corrections for diffuse light which increase postvolcanic midvisible tau(sub p) values by 1 to 3% (i.e., 0.0015 to 0.0023). NOAA- and Ames Research Center (ARC)-measured spectra are in good agreement. Columnar size distributions inverted from the spectra show that the initial (July 1991) post-Pinatubo cloud was relatively rich in small particles (r less than 0.25 microns), which were progressively depleted in the August-September 1991 and July 1992 periods. Conversely, both of the later periods had more of the optically efficient medium-sized particles (0.25 less than r less than 1 micron) than did the fresh July 1991 cloud. These changes are consistent with particle growth by condensation and coagulation. The effective, or area-weighted, radius increased from 0.22 +/- 0.06 micron in July 1991 to 0.56 +/- 0.12 micron in August-September 1991 and to 0.86 +/- 0.29 micron in July 1992. Corresponding column mass values were 4.8 +/- 0.7, 9.1 +/- 2.7, and 5.5 +/- 2 micro g/sq cm, and corresponding column surface areas were 4.4 +/- 0.5, 2.9 +/- 0.2, and 1.1 +/- 0.1 sq micron/sq cm,. Photometer-inferred column backscatter values agree with those measured by the CMDL lidar on nearby nights. Combining lidar-measured backscatter profiles with photometer-derived backscatter-to-area ratios gives peak particle areas that could cause rapid heterogeneous loss of ozone, given sufficiently low particle acidity and suitable solar zenith angles (achieved at mid- to high latitudes). Top-of-troposphere radiative forcings for the September 1991 and July 1992 optical depths and size distributions over MLO are about -5 and -3 W 1/sq m, respectively (hence comparable in magnitude but opposite in sign to the radiative forcing caused by the increase in manmade greenhouse gases since the industrial revolution). Heating rates in Pinatubo layer over MLO are 0.55 +/- 0.13 and 0.41 +/- 0.14 K/d for September 1991 and July 1992, respectively.

Russell, P. B.↗
NASA NTRS1977

Charge-equilibrium and radiation of low-energy cosmic rays passing through interstellar medium

The charge equilibrium and radiation of an oxygen and an iron beam in the MeV per nucleon energy range, representing a typical beam of low-energy cosmic rays passing through the interstellar medium, is considered. Electron loss of the beam has been taken into account by means of the First Born approximation allowing for the target atom to remain unexcited, or to be excited to all possible states. Electron capture cross sections have been calculated by means of the scaled Oppenheimer-Brinkman-Kramers approximation, taking into account all atomic shells of the target atoms. Radiation of the beam due to electron capture into the excited states of the ion, collisional excitation and collisional inner-shell ionization of the ions has been considered. Effective X-ray production cross sections and multiplicities for the most energetic X-ray lines emitted by the Fe and O beams have been calculated.

Rule, D. W.↗
NASA NTRS1994

The quiescent and flaring EUV spectrum of Algol and its relationship to other active coronae. EUV spectroscopy of bright hyades coronae: 71 Tauri and Theta 1 Tauri

This program involves analysis and interpretation of EUVE spectrometer observations of the active stars Algol (beta Per) and 71 Tauri. The EUVE satellite spectrometers observed the prototype eclipsing binary Algol over nearly 1.5 orbital periods. Effective exposure times were 100 ksec and 89 ksec in the short wave (70-180 A) and medium wave (140-370 A) channels. High temperature (up to 20 MK) Fe XVI-XXIV emission lines are clearly detected in the overall spectrum. In addition, a quiescent continuum is present which increases towards shorter wavelengths. Using synthesized spectra of optically thin line and continuum emission folded through the instrumental response, we have examined constraints on the (Fe/H) coronal abundance in Algol. We find that the coronal Fe is underabundant by factors that approximately equal 2-4 relative to solar photospheric values, unless an unreasonably large quantity of coronal plasma at T greater than 30 MK is present in the quiescent spectrum. The latter possibility is, however, inconsistent with available X-ray data. Lightcurves of the high temperature EUV lines compared to line emission at He II 304 A show considerable differences, with much deeper minima present in the He II line during both primary and secondary eclipses. Toward the end of the observation a moderate flare lasting approximately 6 hours was detected in the high temperature Fe emission lines. The 71 Tau observation, for about the same exposure time, revealed only a handful of weak emission lines; however, the strongest lines were also those of Fe XXIII/XX, suggesting a hot coronal plasma. No obvious flaring or other variation was present in the 71 Tau Deep Survey lightcurve.

Stern, Robert A.↗
NASA NTRS1993

Two-dimensional CFD modeling of wave rotor flow dynamics

A two-dimensional Navier-Stokes solver developed for detailed study of wave rotor flow dynamics is described. The CFD model is helping characterize important loss mechanisms within the wave rotor. The wave rotor stationary ports and the moving rotor passages are resolved on multiple computational grid blocks. The finite-volume form of the thin-layer Navier-Stokes equations with laminar viscosity are integrated in time using a four-stage Runge-Kutta scheme. The Roe approximate Riemann solution scheme or the computationally less expensive Advection Upstream Splitting Method (AUSM) flux-splitting scheme are used to effect upwind-differencing of the inviscid flux terms, using cell interface primitive variables set by MUSCL-type interpolation. The diffusion terms are central-differenced. The solver is validated using a steady shock/laminar boundary layer interaction problem and an unsteady, inviscid wave rotor passage gradual opening problem. A model inlet port/passage charging problem is simulated and key features of the unsteady wave rotor flow field are identified. Lastly, the medium pressure inlet port and high pressure outlet port portion of the NASA Lewis Research Center experimental divider cycle is simulated and computed results are compared with experimental measurements. The model accurately predicts the wave timing within the rotor passage and the distribution of flow variables in the stationary inlet port region.

Welch, Gerard E.↗
NASA NTRS1994

Two-dimensional CFD modeling of wave rotor flow dynamics

A two-dimensional Navier-Stokes solver developed for detailed study of wave rotor flow dynamics is described. The CFD model is helping characterize important loss mechanisms within the wave rotor. The wave rotor stationary ports and the moving rotor passages are resolved on multiple computational grid blocks. The finite-volume form of the thin-layer Navier-Stokes equations with laminar viscosity are integrated in time using a four-stage Runge-Kutta scheme. Roe's approximate Riemann solution scheme or the computationally less expensive advection upstream splitting method (AUSM) flux-splitting scheme is used to effect upwind-differencing of the inviscid flux terms, using cell interface primitive variables set by MUSCL-type interpolation. The diffusion terms are central-differenced. The solver is validated using a steady shock/laminar boundary layer interaction problem and an unsteady, inviscid wave rotor passage gradual opening problem. A model inlet port/passage charging problem is simulated and key features of the unsteady wave rotor flow field are identified. Lastly, the medium pressure inlet port and high pressure outlet port portion of the NASA Lewis Research Center experimental divider cycle is simulated and computed results are compared with experimental measurements. The model accurately predicts the wave timing within the rotor passages and the distribution of flow variables in the stationary inlet port region.

Welch, Gerard E.↗
NASA NTRS2002

Controls on Martian Hydrothermal Systems: Application to Valley Network and Magnetic Anomaly Formation

Models of hydrothermal groundwater circulation can quantify limits to the role of hydrothermal activity in Martian crustal processes. We present here the results of numerical simulations of convection in a porous medium due to the presence of a hot intruded magma chamber. The parameter space includes magma chamber depth, volume, aspect ratio, and host rock permeability and porosity. A primary goal of the models is the computation of surface discharge. Discharge increases approximately linearly with chamber volume, decreases weakly with depth (at low geothermal gradients), and is maximized for equant-shaped chambers. Discharge increases linearly with permeability until limited by the energy available from the intrusion. Changes in the average porosity are balanced by changes in flow velocity and therefore have little effect. Water/rock ratios of approximately 0.1, obtained by other workers from models based on the mineralogy of the Shergotty meteorite, imply minimum permeabilities of 10(exp -16) sq m2 during hydrothermal alteration. If substantial vapor volumes are required for soil alteration, the permeability must exceed 10(exp -15) sq m. The principal application of our model is to test the viability of hydrothermal circulation as the primary process responsible for the broad spatial correlation of Martian valley networks with magnetic anomalies. For host rock permeabilities as low as 10(exp -17) sq m and intrusion volumes as low as 50 cu km, the total discharge due to intrusions building that part of the southern highlands crust associated with magnetic anomalies spans a comparable range as the inferred discharge from the overlying valley networks.

Harrison, Keith P.↗
NASA NTRS1994

Galactic cosmic ray modulation and interplanetary medium perturbations due to a long-living active region during October 1989

During October 1989, three very energetic flares were ejected by the same active region at longitudes 9 deg E, 32 deg W, and 57 deg W, respectively. The shape of the galactic cosmic ray variations suggests the presence of large magnetic cloud structures (Nagashima et al., 1990) following the shock-associated perturbations. In spite of long data gaps the interplanetary observations at Interplanetary Monitoring Platform (IMP) 8 (near the Earth) and International Cometary Explorer (ICE)(approximately 1 AU, approximately 65 deg W) confirm this possibility for the event related to the 9 deg E flare; the principal axes analysis shows that the interplanetary magnetic field variations at both spacecraft locations are mainly confined on a meridian plane. This result suggests that the western longitudinal extension of this cloud is indeed very large (greater than or equal to 5 deg). The nonnegligible depression in the cosmic ray intensity observed inside the possible cloud related to the 57 deg W flare indicates that also the eastern extension could be very wide. The analysis of neutron monitor data shows clearly the cosmic ray trapping effect of magnetic clouds; this mechanism seems to be responsible for the enhanced diurnal effect often observed during the recovery phase of Forbush decreases. We give an interpretation for the anisotropic cosmic ray peak occurring in the third event, and, related to that, we suggest that the Forbush decrease modulated region at the Earth's orbit could be somewhat wider than the magnetic cloud, as already anticipated by Nagashima et al. (1990). By this analysis, based mainly on cosmic ray data, we show that it is possible to do reasonable inferences on the large-scale structure of flare-related interplanetary perturbations when interplanetary medium data are not completely present.

Bavassano, B.↗
NASA NTRS1995

Galactic cosmic-ray mediation of a spherical solar wind flow. 1: The steady state cold gas hydrodynamical approximation

Realistic models of the outer heliosphere should consider that the interstellar cosmic-ray pressure becomes comparable to pressures in the solar wind at distances more than 100 AU from the Sun. The cosmic-ray pressure dynamically affects solar wind flow through deceleration. This effect, which occurs over a scale length of the order of the effective diffusion length at large radial distances, has important implications for cosmic-ray modulation and acceleration. As a first step toward solution of this nonlinear problem, a steady state numerical model was developed for a relatively cold spherical solar wind flow which encounters the confining isotropic pressure of the surrounding Galactic medium. This pressure is assumed to be dominated by energetic particles (Galactic cosmic rays). The system of equations, which are solved self-consistently, includes the relevant hydrodynamical equations for the solar wind flow and the spherical cosmic-ray transport equation. To avoid the closure parameter problem of the two-fluid model, the latter equation is solved for the energy-dependent cosmic-ray distribution function.

Le Roux, J. A.↗
DOE OSTI2025

Thermodynamics and collisionality in firehose-susceptible high- β plasmas

We study the evolution of collisionless plasmas that, due to their macroscopic evolution, are susceptible to the firehose instability, using both analytic theory and hybrid-kinetic particle-in-cell simulations. We establish that, depending on the relative magnitude of the plasma β, the characteristic time scale of macroscopic evolution and the ion-Larmor frequency, the saturation of the firehose instability in high-β plasmas can result in three qualitatively distinct thermodynamic (and electromagnetic) states. By contrast with the previously identified ‘ultra-high-beta’ and ‘Alfvén-inhibiting’ states, the newly identified ‘Alfvén-enabling’ state, which is realised when the macroscopic evolution time τ exceeds the ion-Larmor frequency by a β-dependent critical parameter, can support linear Alfvén waves and Alfvénic turbulence because the magnetic tension associated with the plasma’s macroscopic magnetic field is never completely negated by anisotropic pressure forces. We characterise these states in detail, including their saturated magnetic-energy spectra. The effective collision operator associated with the firehose fluctuations is also described; we find it to be well approximated in the Alfvén-enabling state by a simple quasi-linear pitch-angle scattering operator. The box-averaged collision frequency is ν eff ∼ β/τ, in agreement with previous results, but certain subpopulations of particles scatter at a much larger (or smaller) rate depending on their velocity in the direction parallel to the magnetic field. Our findings are essential for understanding low-collisionality astrophysical plasmas including the solar wind, the intracluster medium of galaxy clusters and black hole accretion flows. We show that all three of these plasmas are in the Alfvén-enabling regime of firehose saturation and discuss the implications of this result.

astrophysical plasmas↗
NASA NTRS1990

Very small grains in the Milky Way and external galaxies

These studies of the infrared colors of reflection nebulae, HL HI clouds, HII regions and external galaxies have shown the following results. Different classes of objects locate in different regions on the R vs F sub v (60)/F sub v (100) diagram. This is determined both by differences in dust properties and by differences in the illuminating radiation field. For example, HL clouds and reflection nebulae almost have the same behavior since both are in the diffuse Interstellar Medium (ISM) and can be expected to have similar grain populations; the small difference in their infrared colors can be explained by the difference of the illuminating radiation field. On the other hand, the dramatic difference of R=vF sub v (12)/F sub v (far IR) between HII region and diffuse ISM may be due to the destruction of the Very Small Grain (VSG) component in the HII regions, although radiation transfer effects may play a part as well. The ratio R=vF sub v (12)/F sub v (far IR) is approximately constant in normal spiral galaxies. This implies that the mass ratio b=Mass (VSG)/Mass (dust) does not vary greatly from one galaxy to another.

Luan, L.↗
DOE OSTI2020

TeraChem Cloud: A High-Performance Computing Service for Scalable Distributed GPU-Accelerated Electronic Structure Calculations

The encapsulation and commoditization of electronic structure arise naturally as interoperability, and the use of nontraditional compute resources (e.g., new hardware accelerators, cloud computing) remains important for the computational chemistry community. Here, we present TERACHEM CLOUD, a high-performance computing service (HPCS) that offers on-demand electronic structure calculations on both traditional HPC clusters and cloud-based hardware. The framework is designed using off-the-shelf web technologies and containerization to be extremely scalable and portable. Within the HPCS model, users can quickly develop new methods and algorithms in an interactive environment on their laptop while allowing TERACHEM CLOUD to distribute ab initio calculations across all available resources. This approach greatly increases the accessibility of hardware accelerators such as graphics processing units (GPUs) and flexibility for the development of new methods as additional electronic structure packages are integrated into the framework as alternative backends. Cost-performance analysis indicates that traditional nodes are the most cost-effective long-term solution, but commercial cloud providers offer cutting-edge hardware with competitive rates for short-term large-scale calculations. We demonstrate the power of the TERACHEM CLOUD framework by carrying out several showcase calculations, including the generation of 300,000 density functional theory energy and gradient evaluations on medium-sized organic molecules and reproducing 300 fs of nonadiabatic dynamics on the B800-B850 antenna complex in LH2, with the latter demonstration using over 50 Tesla V100 GPUs in a commercial cloud environment in 8 h for approximately $1250.

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

Uncertainty quantification for neutrino opacities in core-collapse supernovae and neutron star mergers

We perform an extensive study of the correlations between the neutrino-nucleon inverse mean free paths (IMFPs) and the underlying equation of states (EoSs). Strong interaction uncertainties in the neutrino mean free path are investigated in different density regimes. The nucleon effective mass, the nucleon chemical potentials, and the residual interactions in the medium play an important role in determining neutrino-nucleon interactions in a density-dependent manner. Here we study how the above quantities are constrained by an EoS consistent with (i) nuclear mass measurements, (ii) proton-proton scattering phase shifts, and (iii) neutron star observations. We then study the uncertainties of both the charged current and the neutral current neutrino-nucleon inverse mean free paths due to the variation of these quantities, using the Hartree-Fock+random phase approximation method. Finally, we calculate the Pearson correlation coefficients between (i) the EoS-based quantities and the EoS-based quantities; (ii) the EoS-based quantities and the IMFPs; (iii) the IMFPs and the IMFPs. We find a strong impact of residual interactions on neutrino opacity in the spin and spin-isospin channels, which are not well constrained by current nuclear modelings.

79 ASTRONOMY AND ASTROPHYSICS↗