Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “average atom”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
NASA NTRS2020

Plasma-environment effects on K lines of astrophysical interest III. IPs, K thresholds, radiative rates, and Auger widths in Fe ix – Fe xvi

Aims. In the context of black-hole accretion disks, we aim to compute the plasma-environment e ects on the atomic parameters used to model the decay of K-vacancy states in moderately charged iron ions, namely Fe ix – Fe xvi. Methods. We used the fully relativistic multiconfiguration Dirac–Fock method approximating the plasma electron–nucleus and electron–electron screenings with a time-averaged Debye–Hückel potential. Results. We report modified ionization potentials, K-threshold energies, wavelengths, radiative emission rates, and Auger widths for plasmas characterized by electron temperatures and densities in the ranges 10^(5)-10^(7) K and 10^(18)-10^(22)/cu. cm. Conclusions. This study confirms that the high-resolution X-ray spectrometers onboard the future XRISM and Athena space missions will be capable of detecting the lowering of the K edges of these ions due to the extreme plasma conditions occurring in accretion disks around compact objects.

J. Deprince↗
NASA NTRS1975

The effect of intermediate-scale motions on line formation

The problem of LTE and non-LTE line formation in the presence of nonthermal velocity fields with geometric scales between the microscopic and macroscopic limits is investigated in the cases of periodic sinusoidal and sawtooth waves. For a fixed source function (the LTE case), it is shown that time-averaged line profiles progress smoothly from the microscopic to the macroscopic limits as the geometric scale of the motions increases, that the sinusoidal motions produce symmetric time-averaged profiles, and that the sawtooth motions cause a redshift. In several idealized non-LTE cases, it is found that intermediate-scale velocity fields can significantly increase the surface source functions and line-core intensities. Calculations are made for a two-level atom in an isothermal atmosphere for a range of velocity scales and non-LTE coupling parameters and also for a two-level atom and a four-level representation of Na I line formation in the Harvard-Smithsonian Reference Atmosphere (1971) solar model. It is found that intermediate-scale velocity fields in the solar atmosphere could explain the central intensities of the Na I D lines and other strong absorption lines without invoking previously suggested high electron densities.

Shine, R. A.↗
NASA NTRS2005

Electrical Conductivity of Ferritin Proteins by Conductive AFM

Electrical conductivity measurements were performed on single apoferritin and holoferritin molecules by conductive atomic force microscopy. Conductivity of self-assembled monolayer films of ferritin molecules on gold surfaces was also measured. Holoferritin was 5-25 times more conductive than apoferritin, indicating that for holoferritin most electron-transfer goes through the ferrihydrite core. With 1 V applied, the average electrical currents through single holoferritin and apoferritin molecules were 2.6 PA and 0.19 PA, respectively.

Xu, Degao↗
NASA NTRS2005

Research on Spectroscopy, Opacity, and Atmospheres

I propose to continue providing observers with basic data for interpreting spectra from stars, novas, supernovas, clusters, and galaxies. These data will include allowed and forbidden line lists, both laboratory and computed, for the first five to ten ions of all atoms and for all relevant diatomic molecules. I will eventually expand to all ions of the first thirty elements to treat far UV and X-ray spectra, and for envelope opacities. I also include triatomic molecules provided by other researchers. I have also made CDs with Partridge and Schwenke's water data for work on UV stars. The line data also serve as input to my model atmosphere and synthesis programs that generate energy distributions, photometry, limb darkening, and spectra that can be used for planning observations and for fitting observed spectra. The spectrum synthesis programs produce detailed plots with the lines identified. Grids of stellar spectra can be used for radial velocity-, rotation-, or abundance templates and for population synthesis. I am fitting spectra of bright stars to test the data and to produce atlases to guide observers. For each star the whole spectrum is computed from the UV to the far IR. The line data, opacities, models, spectra, and programs are freely distributed on CDs and on my Web site and represent a unique resource for many NASA programs. I am now in full production of new line lists for atoms. I am computing all ions of all elements from H to Zn and the first 5 ions of all the heavier elements, about 800 ions. For each ion I treat as many as 61 even and 61 odd configurations, computing all energy levels and eigenvectors. The Hamiltonian is determined from a scaled-Hartree-Fock starting guess by least squares fitting the observed energy levels. The average energy of each configuration is used in computing scaled-Thomas-Fermi-Dirac wavefunctions for each configuration which in turn are used to compute allowed and forbidden transition integrals. These are multiplied into the LS allowed and forbidden transition arrays. The transition arrays are transformed to the observed coupling to yield the allowed and forbidden line lists. Results are put on the web as they are finished. Provided I get funding,there will be more than 500 million lines. I will then compare ion by ion, to all the laboratory and computed data in the literature and make up a working line list for spectrum synthesis and opacity calculations with the best available data. As the laboratory spectrum analyses are improved, I will redo the calculations with the new energy levels. My original plan when I started the new calculations was to run through all the atoms using my old Cray programs from the 1980's that were limited to 1100 x 1100 arrays in the Hamiltonian for each J. Then I would go back and rerun the more complicated cases with 3000 x 3000 arrays so that I could include many more configurations and more configuration interactions. At present I am limited to 61 even and 61 odd configurations and I try to include everything up through n = 9. The current program runs on Alpha workstations. I decided to test the big program on Fe I and Fe II to see whether there was any great difference in the low configurations compared to those from the Cray program. Besides increasing the number of E1 lines by a factor of 6 to 7.7 million, there was an unexpected result: the electric quadrupole transitions were 10 times stronger than before because the transition integrals are weighted by r(exp 2) ---they become very large for high n, and because there are numerous configuration interactions that mix the low and high configurations. As a check I was able to reproduce Carstang's (1962) lower results by running his three configurations with my program. Since my model atom is still only a subset of a real Fe II ion, the true quadrupole A values are probably larger than mine. The magnetic dipole lines are affected by the mixing but the overall scale does not change. Because of this scovery I decided that there was no point in computing the small array cases. I have been running with as many configurations as I can and with thousands of parameters in the Hamiltonian. The computer runs take much longer to set up and produce than I had expected. I have concentrated on redoing the low iron group spectra, especially to get data for supernova modelers. I have done only Ca I -- Zn I, Ca II -- Zn II, CU I -- Cu XXIX, Zn I - Zn XXX, for practice at high stages of ionization, C I, C II, S I, and CL I and Ag I for people who were working on the laboratory spectra. Check my web site kurucz.harvard.edu for current additions. My latest calculations have been for carbon I and sulphur I, and silicon I is under way using the same elaborate approach as for C I, which took many months to do. These line lists greatly increase the number of lines in the ultraviolet, in the visible, and especially in the infrared. They will increase the opacity in A, F, and G stars. They will account for many unidentified lines in the sun.

Kurucz, Robert L.↗
NASA NTRS2012

Co2(nu2)-o Quenching Rate Coefficient Derived from Coincidental SABER-TIMED and Fort Collins Lidar Observations of the Mesosphere and Lower Thermosphere

Among the processes governing the energy balance in the mesosphere and lower thermosphere (MLT), the quenching of CO2(nu2) vibrational levels by collisions with O atoms plays an important role. However, there is a factor of 3-4 discrepancy between the laboratory measurements of the CO2-O quenching rate coefficient, k(sub VT),and its value estimated from the atmospheric observations. In this study, we retrieve k(sub VT) in the altitude region85-105 km from the coincident SABER/TIMED and Fort Collins sodium lidar observations by minimizing the difference between measured and simulated broadband limb 15 micron radiation. The averaged k(sub VT) value obtained in this work is 6.5 +/- 1.5 X 10(exp -12) cubic cm/s that is close to other estimates of this coefficient from the atmospheric observations.However, the retrieved k(sub VT) also shows altitude dependence and varies from 5.5 1 +/-1 10(exp -12) cubic cm/s at 90 km to 7.9 +/- 1.2 10(exp -12) cubic cm/s at 105 km. Obtained results demonstrate the deficiency in current non-LTE modeling of the atmospheric 15 micron radiation, based on the application of the CO2-O quenching and excitation rates, which are linked by the detailed balance relation. We discuss the possible model improvements, among them accounting for the interaction of the non-thermal oxygen atoms with CO2 molecules.

SABER/TIMED↗
DOE OSTI2020

H i asymmetries in LVHIS, VIVA, and HALOGAS galaxies

ABSTRACT We present an analysis of morphological, kinematic, and spectral asymmetries in observations of atomic neutral hydrogen (H i) gas from the Local Volume H i Survey (LVHIS), the VLA Imaging of Virgo in Atomic Gas (VIVA) survey, and the Hydrogen Accretion in Local Galaxies Survey. With the aim of investigating the impact of the local environment density and stellar mass on the measured H i asymmetries in future large H i surveys, we provide recommendations for the most meaningful measures of asymmetry for use in future analysis. After controlling for stellar mass, we find signs of statistically significant trends of increasing asymmetries with local density. The most significant trend we measure is for the normalized flipped spectrum residual (Aspec), with mean LVHIS and VIVA values of 0.204 ± 0.011 and 0.615 ± 0.068 at average weighted 10th nearest-neighbour galaxy number densities of log (ρ10/Mpc−3) = −1.64 and 0.88, respectively. Looking ahead to the Widefield ASKAP L-band Legacy All-sky Blind survey on the Australian Square Kilometre Array Pathfinder, we estimate that the number of detections will be sufficient to provide coverage over 5 orders of magnitude in both local density and stellar mass increasing the dynamic range and accuracy with which we can probe the effect of these properties on the asymmetry in the distribution of atomic gas in galaxies.

Reynolds, T. N.↗
NASA NTRSDate not supplied

In-Lab Rapid Analytical Detection of Lunar Volatiles By Universal Gas Analyzer With Comparison to GC-MS System

Introduction: The curation of permanently shadowed regions (PSRs) [1] on the lunar surface is centered around studies based upon the observed volatiles from the LCROSS mission [2]. The rapid detection of important volatile gases and vapors present in planetary bodies and Astromaterials by a standalone analytical device is an area of intense research interest in our group and Planetary Exploration & Astromaterials Research Laboratory (PEARL) facility and this work is relevant to the future preparation of viable lunar simulants for testing curation efforts down the road. The groundbreaking results obtained from the LCROSS Mission [2] open the requirements for the direct detection of volatiles present in regolith materials collected from the lunar surface. The mass spectrometry of volatile chemicals is a general technique that utilizes a set of instruments that creates charged ions from a gaseous chemical species and measures the intensities vs. mass-to-charge ratio (m/z) [3]. In this context, we discuss in-lab experimental results and procedures for rapid qualitative analysis of main LCROSS volatiles (water, H2S, NH3, CO2, and CH3OH) by a Universal Gas Analyzer (UGA) instrument. Additionally, the instrument performance was evaluated by measuring the isotopic abundance ratio of atmospheric Ar-40 to Ar-36 present in room air since, argon is a relevant gas in planetary studies as it can provide an insight and reference point to isotope studies [4]. Additional, cross comparisons were attempted and made between the two instruments to develop a robust analytical technique by comparing mass spectral data for H2S headspace samples with a Trace-1310/ ISQ 7000 (ThermoFisher Scientific.) GC-MS system. Background: The benchtop UGA System is equipped with an SRS UGA 300 quadrupole mass spectrometer designed and built by Stanford Research Systems [5]. This system can be configured for several types of gaseous chemical analysis. The inlet line continuously samples gases at low flow rates (several milliliters per minute) through a capillary limiting the intake pressure making the instrument ideal for online analysis of select gases and/or room atmosphere. Moreover, in our current UGA system, a change in composition at the inlet can be detected in about 200 milliseconds and a complete spectrum is acquired (for a range of 1-100 amu) in under 45 sec with masses measured at rates up to 25 msec per point [5]. This system provides a quick upstream analytical data that we can then compare to results obtained by our GC-MS system. Sample Preparation: Small volume (2-4 mL) of analyte sample was taken in a 10 mL glass vial and sealed with a crimped cap and purged with pure Ar or N2 gas to displace air from the top. The headspace sample was scanned by the UGA instrument at analog, histogram, and pressure vs. time modes. The isotopic abundance ratio for 40Ar-to-36Ar was estimated by measuring partial pressure vs. time scans and setting the mass at 40 and 36 respectively. Results and Discussions: In this work, we have investigated the applicability of the UGA system by qualitative analysis of a series of LCROSS volatiles measured individually. Fig. 1 demonstrates a set of vertically offset spectra for the partial pressures measured as a function of mass-to-charge (m/z) ratios. The average acquisition time for each spectrum was less than a minute suggesting that the UGA system is ideal for quick analysis of geochemical volatiles. For the cross-comparison, we analyzed an H2S headspace sample by a Trace-1310/ISQ-7000 system and compared mass spectral data with previously measured UGA histogram scan data (Fig. 2). In both cases, major peak positions are the same, however, the intensities of fragment ions ([1H132S]+ and [32S]+) are higher for UGA suggesting that the fragment ionization process is stronger in UGA compared to that of GC-MS. To investigate how the integrated area under each chromatogram varies with the headspace sample volume, a set of five H2S headspace samples with increasing volumes was analyzed by the GC-MS system (Fig. 3, inset). A small volume (e.g., 200 to 1000 µL) of H2S/H2O vapor was withdrawn from a 20 mL stock sample vial containing ~5 mL of 0.4% H2S in water by a gas-tight syringe and added to another 20 mL vial filled with argon and analyzed by the GC-MS system. Finally, the UGA detector sensitivity was evaluated by calculating the atmospheric 40Ar-to-36Ar isotopic abundance ratio in room air by running a partial pressure vs. time scan with setting the atomic mass at 40, and 36. Fig. 4(a) shows a ~25 min duration “P vs. time” scan for 40Ar (plot for 36Ar is not shown). The partial pressure values (~100 points) were corrected by subtracting the corresponding background pressure value for 37Ar and utilized to calculate 40Ar-to-36Ar isotopic abundance ratios as shown by Fig. 4b. The average isotopic abundance ratio is ~306 with a 2*STDEV ~13. This abundance ratio is significantly close to the previously reported value of 298.56 [6] and the ratio obtained by our GC-MS system (303 for a UHP grade Ar sample). Conclusions: Our study strongly evidenced that the benchtop UGA system is a valuable analytical tool for the detection of major LCROSS volatiles. The rapid scanning capability, the inexpensiveness of the whole system, and impressive detection sensitivity prove its worthiness as an essential device for advanced geochemical applications. Moreover, cross comparisons with the GC-MS provide important bridges into advanced curatorial efforts into the future. References: [1] Bickel, V.T., et al. (2021) Nat Commun 12, 5607. [2] Colaprete, A., et al. (2010) Science, 330, 463-468. [3] Glavin, D. P. et al. (2012) 2012 IEEE Aerospace Conference, 1-11. [4] Willett, C. D., et al. (2022) Geochimica et Cosmochimica Acta 329, 119-134. [5] Operation Manual and Programming Reference. (2018) Universal gas Analyzers, Stanford Research Systems. [6] Lee, J. Y., et al. (2006) Geochimica et Cosmochimica Acta 70, 4507–4512. Notes: (4 figures are attached with text as shown by the attached file)

Curation↗
DOE OSTI2023

Laboratory study of the PFRC-2's initial plasma densification stages

Initial plasma densification by odd-parity rotating magnetic fields (RMF o ) applied to the linear magnetized Princeton field-reversed configuration (PFRC-2) device with fill gases at pressures near 1 mTorr proceeds through two phases: a slow one, characterized by a rise time $τ_{slow}$ ~ 100 $μ$s, followed by a fast one, characterized by $τ_{fast}$ ~ 10 $μ$s. The transition from slow to fast occurs at a line-integral-averaged electron density, t n e , near 2$\times$ 10 11 cm –3 , independent of magnetic field. Here, over most of the range of experimental parameters investigated, as the PFRC-2 axial magnetic field strength was increased, RMF o power decreased, gas fill pressure lowered, or lower atomic mass unit (AMU) fill gas used, the duration of the slow phase lengthened from 50 $μ$s to longer than 10 ms after the RMF o power began. The post-fast-phase maximum n e increases with the fill-gas AMU, exceeding 5 × 10 13 cm –3 for Ar. The slow phase is consistent with atomic physics processes and field-parallel sound-speed losses. The fast phase may be explained by improved axial confinement, possibly augmented by radial or axial contraction of the plasma. Another possible explanation, a large increase in electron temperature, is inconsistent with x-ray emission. The n e behavior is discussed in relation to the E to H transition.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1978

A continuously pulsed copper halide laser with a cable-capacitor Blumlein discharge circuit

Experimental characteristics of a continuously pulsed copper halide laser with a cable-capacitor Blumlein discharge circuit are reported. Quartz laser tubes 1 m in length and 1.5 and 2.5 cm in diameter were employed to study the effects of the electrical circuit, lasant, and buffer gas on laser performance. Measured properties of the Blumlein circuit are compared with an analytic solution for an idealized circuit. Both CuCl and CuBr with neon and helium buffer gas were studied. A maximum average power of 12.5 W was obtained with a 1.5 nF capacitor charged to 8 kV and discharged at 31 kHz with CuCl and neon buffer gas at 0.7 kPa in a 2.5-cm-diam tube. A maximum efficiency of 0.72 percent was obtained at 9 W average power. Measurements of the radial distribution of the power in the laser beam and the variation of laser power at 510.6 and 578.2 nm with halide vapor density are also reported. Double and continuously pulsed laser characteristics are compared, and the role of copper metastable level atoms in limiting the laser pulse energy density is discussed.

Nerheim, N. M.↗
NASA NTRS1982

High-voltage spark atomic emission detector for gas chromatography

A dc-powered, double-gap, miniature nanosecond spark source for emission spectrochemical analysis of gas chromatographic effluents is described. The spark is formed between two thoriated tungsten electrodes by the discharge of a coaxial capacitor. The spark detector is coupled to the gas chromatograph by a heated transfer line. The gas chromatographic effluent is introduced into the heated spark chamber where atomization and excitation of the effluent occurs upon breakdown of the analytical gap. A microcomputer-controlled data acquisition system allows the implementation of time-resolution techniques to distinguish between the analyte emission and the background continuum produced by the spark discharge. Multiple sparks are computer averaged to improve the signal-to-noise ratio. The application of the spark detector for element-selective detection of metals and nonmetals is reported.

Calkin, C. L.↗
NASA NTRS1994

Large-scale characteristics of interstellar dust from COBE DIRBE observations

Observations from the COBE Diffuse Infrared Background Experiment of the 140 and 240 micrometer emissions from the Galatic plane region (absolute value of b less than 10 deg) are combined with radio surveys that trace the molecular (H2), neutral atomic (H I), and extended low-density (n(sub e) approximately 10 to 100/cm(exp 3)) ionized (H II) gas phases of the interstellar medium to derive physical conditions such as the dust temperature, dust-to-gas mass ratio, and far-infrared emissivity (1) averaged over these gas phases along each line of sight and (2) within each of these three gas phases. This analysis shows large-scale longitudinal and latitudinal gradients in the dust temperature and a decrease in dust temperature with increasing Galactocentric distance. The derived dust temperatures are significantly different from those derived in similar analyses using the Infrared Astronomical Satellite (IRAS) 60 and 100 micrometer data, suggesting that small (5 A approximately less than radius approximately less than 200 A) transiently heated dust particles contribute significantly o the Galactic 60 micrometer emission. It is found that 60% to 75% of the far-infrared luminosity arises from cold (approximately 17 to 22 K) dust associated with diffuse H I clouds, 15% to 30% from cold (approximately 19 K) dust associated with molecular gas, and less than 10% from warm (approximately 29 K) dust in extended low-density H II regions, consistent with the results of the IRAS analyses of the Galactic 60 and 100 micrometer emission. Within 2 deg of longitude of the Galactic center, the derived gas-to-dust mass ratio along the line of sight, G(sub d), reverses its general trend of decreasing G(sub d) toward the inner Galaxy and increases by a factor of approximately 2 to 3 toward the Galactic center. One possible explanation for this result is that the ratio of H2 column density to (12)CO intensity is lower in the Galactic center region than in the Galactic disk.

Sodroski, T. J.↗
NASA NTRS2018

Element Abundance Ratios in the Quiet Sun Transition Region

Element abundance ratios of magnesium to neon (Mg/Ne) and neon to oxygen (Ne/O) in the transition region of the quiet Sun have been derived by re-assessing previously published data from the Coronal Diagnostic Spectrometer on board the Solar and Heliospheric Observatory in the light of new atomic data. The quiet Sun Mg/Ne ratio is important for assessing the effect of magnetic activity on the mechanism of the first ionization potential (FIP) effect, while the Ne/O ratio can be used to infer the solar photospheric abundance of neon, which cannot be measured directly. The average Mg/Ne ratio is found to be 0.52+/-0.11, which applies over the temperature region 0.2-0.7MK, and is consistent with the earlier study. The Ne/O ratio is, however, about 40%larger, taking the value 0.24+/-0.05 that applies to the temperature range 0.08-0.40MK. The increase is mostly due to changes in ionization and recombination rates that affect the equilibrium ionization balance. If the Ne/O ratio is interpreted as reflecting the photospheric ratio, then the photospheric neon abundance is 8.08+/-0.09 or 8.15+/-0.10 (on a logarithmic scale for which hydrogen is 12), according to whether the oxygen abundances of M.Asplund et al. or E.Caffau et al. are used. The updated photospheric neon abundance implies a Mg/Ne FIP bias for the quiet Sun of 1.6+/-0.6.

transition region↗
DOE OSTI2024

Atomic Ordering-Induced Ensemble Variation in Alloys Governs Electrocatalyst On/Off States

The catalytic behavior of a material is influenced by ensembles—the geometric configuration of atoms. Traditional approaches, mainly utilizing solid-solution alloys in electrocatalysis, have often overlooked the challenges posed by concurrent changes in the electronic structure (i.e. d-band center) when the composition is altered. Here, this study introduces a methodology that distinctly separates the geometric effects (i.e. ensembles) from the electronic structure. We compare the reactivity of compositionally identical, but structurally different Pd 3 Bi ordered intermetallic and solid-solution alloys. Remarkably, we find that Pd 3 Bi intermetallics display nearly no reactivity for the methanol oxidation (MOR), while their solid-solution counterparts have significant reactivity. This highlights a unique case where materials with identical chemical compositions demonstrate drastically different catalytic behavior underscoring the critical importance of ensembles in electrocatalysis. Specifically, Pd 3 Bi intermetallics form smaller ensembles (average coordination number: 4.5 ± 1.6) with almost no measurable MOR activity at room temperature, in contrast to the solid-solution Pd 3 Bi that exhibit larger ensembles (average coordination number: 6.8 ± 0.9) and considerable MOR reactivity (0.5 mA cm −2 Pd ). An ordered Pd 3 Bi alloy, with an intermediate ensemble size (average coordination number: 5.3 ± 1.2), displays moderate MOR activity (0.1 mA cm −2 Pd ), further confirming the direct correlation between ensemble size and catalytic activity. Notably, all Pd 3 Bi alloys maintain similar electronic structures, because the chemical composition of the alloys is fixed, indicating that the differences in reactivity are predominantly from changes to the ensemble size. Our findings offer an approach for precisely controlling catalytic activity through manipulating the geometric configuration of the atoms within an alloy, paving the way for more efficient catalyst design.

alloys↗
NASA NTRS1981

Calculation of activation energies for hydrogen-atom abstractions by radicals containing carbon triple bonds

Activation energies are calculated by the bond-energy-bond-order (BEBO) and the bond-strength-bond-length (BSBL) methods for the reactions of C2H radicals with H2, CH4, and C2H6 and for the reactions of CN radicals with H2 and CH4. The BSBL technique accurately predicts the activation energies for these reactions while the BEBO method yields energies averaging 9 kcal higher than those observed. A possible reason for the disagreement is considered.

Brown, R. L.↗
DOE OSTI2024

Radiation induced athermal diffusivity in uranium mononitride

Uranium mononitride (UN) is one of the ceramic nuclear fuel alternatives to oxide fuel considered for light water reactors and advanced reactor designs. Properties like self- and fission gas diffusivity need to be better understood, given that they influence key fuel performance phenomena such as fission gas swelling and release. In particular, the radiation induced athermal (D 3 ) diffusivity remains challenging to accurately predict and has only been sparsely characterized in UN, despite its importance as it likely governs diffusion at the low temperatures this high-thermal-conductivity fuel form may operate. Molecular Dynamics simulations are used to estimate the mean square displacement induced by a primary knock-on atom (PKA) with a given kinetic energy. These results are combined with the PKA energy distributions obtained from binary collision approximation calculations to obtain the displacement due to a particular fission fragment. Finally, this is combined with experimental fission fragment yields to determine the displacement due to an average fission event and, thus, express the athermal diffusivity as a function of the fission rate density. These results are in excellent agreement with available experimental data. In conclusion, a particular importance is given to the understanding and the quantification of the variability of these results.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Probing High-Pressure Structural Evolution in Polyurea with In Situ Energy-Dispersive X-ray Diffraction and Molecular Dynamics Simulations

Polyurea, an elastomer with a phase-segregated microstructure, has been proven as an effective coating in defense applications. To gain a more complete understanding of the high-pressure atomic-level morphology of these phases and to validate molecular dynamics (MD) simulations, multi-angle energy-dispersive X-ray diffraction experiments were performed in situ up to pressures of ~6 GPa at room temperature. Structure factors were obtained and compared to MD simulations with an average error of less than 5% between major peak positions. The first sharp diffraction peak shifted from 4.56 Å to lower d-spacing with pressure, indicating compression between hard segments. This was further supported by the behavior of a peak at ~3.86 Å from the pair distribution function (PDF), suspected to represent π-stacking and separation between soft segments. Compression within the hard segments themselves is minimal as low-r peaks in the PDF are not greatly affected by pressure.

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

Diffusion quantum Monte Carlo approach to the polaritonic ground state

Making and using polaritonic states (i.e., hybrid electron-photon states) for chemical applications has recently become one of the most prominent and active fields that connects the communities of chemistry and quantum optics. Modeling of such polaritonic phenomena using ab initio approaches calls for new methodologies, leading to the reinvention of many commonly used electronic structure methods, such as Hartree-Fock, density functional, and coupled cluster theories. Here in this work, we explore the formally exact diffusion quantum Monte Carlo approach to obtain numerical solutions to the polaritonic ground state during the dissociation of the H 2 molecular system. Here, we examine various electron-nuclear-photon properties throughout the dissociation, such as changes to the minimum of the cavity Born-Oppenheimer surface, the localization of the electronic wave function, and the average mode occupation. Finally, we directly compare our results to that obtained with state-of-the-art, yet approximate, polaritonic coupled cluster approaches.

74 ATOMIC AND MOLECULAR PHYSICS↗