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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 865 records · Page 48
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Nonadiabatic excited-state intramolecular proton transfer in 3-hydroxyflavone: S2 state involvement via multi-mode effect

The excited-state intramolecular proton transfer process in 3-hydroxyflavone is investigated based on the computed structural parameters and energetics of stationary points of vibronically coupled S 1 -S 2 potential energy surfaces. A conical intersection close to the Franck-Condon point on S1 is identified. The minimum energy of the conical intersection is found to be near-degenerate with the equilibrium minimum of S 2 . Quantum nuclear wavepacket simulations revealed a small population transfer from the “bright” S 1 to “dark” S 2 on a time scale shorter than the O—H stretching vibrational period. Such a nonadiabatic transition opens up the possibility of new photophysical and photochemical pathways, including the proton transfer via S 2 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

The roles of kinematic constraint and diffusion in non-equilibrium solid state phase transformations of Ti-6Al-4V

A solid state phase transformation of Ti-6Al-4V was studied using high speed in situ x-ray diffraction measurements made during rapid cooling of a cold metal transfer arc weld bead deposited onto a water cooled substrate. Analysis of body centered cubic (BCC) and hexagonal close packed (HCP) lattices revealed an abrupt, nonlinear shift in the lattice parameters of both phases just after the HCP phase had nucleated. Postmortem transmission electron microscopy confirmed that V diffusion was mostly suppressed during cooling. Together, these results indicate that at this cooling rate of approximately 10 4 K/s, which is representative of cooling rates of many additive manufacturing and welding processes, kinematic coherency of the BCC–HCP interfaces gives rise to the anomalous lattice expansion and contraction behaviors of both phases during the initial nucleation and growth stages of (mostly) martensitic transformation from BCC to HCP; the role of diffusion in such lattice anomalies is shown to be minimal.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Comment on ‘Carbon Intensity of corn ethanol in the United States: state of the science’

Abstract In their recent contribution, Scully et al (2021 Environ. Res. Lett. 16 043001) review and revise past life cycle assessments of corn-grain ethanol’s carbon (C) intensity to suggest that a current ‘central best estimate’ is considerably less than all prior estimates. Their conclusion emerges from selection and recombination of sector-specific greenhouse gas emission predictions from disparate studies in a way that disproportionately favors small values and optimistic assumptions without rigorous justification nor empirical support. Their revisions most profoundly reduce predicted land use change (LUC) emissions, for which they propose a central estimate that is roughly half the smallest comparable value they review (figure 1). This LUC estimate represents the midpoint of (a) values retained after filtering the predictions of past studies based on a set of unfounded criteria; and (b) a new estimate they generate for domestic (i.e. U.S.) LUC emissions. The filter the authors apply endorses a singular means of LUC assessment which they assert as the ‘best practice’ despite a recent unacknowledged review (Malins et al 2020 J. Clean. Prod. 258 120716) that shows this method almost certainly underestimates LUC. Moreover, their domestic C intensity estimate surprisingly suggests that cropland expansion newly sequesters soil C, counter to ecological theory and empirical evidence. These issues, among others, prove to grossly underestimate the C intensity of corn-grain ethanol and mischaracterize the state of our science at the risk of perversely affecting policy outcomes.

Spawn-Lee, Seth A. (ORCID:0000000188215345)↗
DOE OSTI2019

Low-energy scattering properties of ground-state and excited-state positronium collisions

Low-energy elastic and inelastic scattering in the Ps(1s)-Ps(2s) channel is treated in a four-body hyperspherical coordinate calculation. Adiabatic potentials are calculated for triplet-triplet, singlet-singlet, and singlet-triplet spin symmetries in the spin representation of coupled electrons and coupled positrons, with total angular momentum L = 0 and parity equal to +1. The s-wave scattering lengths for the asymptotic Ps(1s)-Ps(2s) channel are calculated for each spin configuration. Results obtained for the s-wave scattering lengths are a TT = 7.3(2)a 0 – i0.02(1) a 0 , a SS = 13.2(2) a 0 – i0.9 (2) a 0 , and a ST = 9.7(2) a 0 for each spin configuration. Spin recoupling is implemented to extract the scattering lengths for collisions of Ps in different spin configurations through properly symmetrized unitary transformations. Furthermore, calculations of experimentally relevant scattering lengths and cross sections are carried out for Ps atoms initially prepared in different uncoupled spin states.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Strategies for solving the excited-state self-consistent-field problem for highly excited and multiply ionized states

The dynamics of molecules exposed to intense x-ray radiation involve a large number of multiply ionized and highly excited electronic configurations. To model these dynamics a reliable and efficient electronic structure model is imperative. Employing the Hartree-Fock-Slater electronic structure model in combination with the maximum overlap method, we quantify the associated convergence failures when calculating electronic states of carbon monoxide with multiple vacancies in the core and valence levels. Here, we characterize these cases and describe strategies to overcome the convergence problems. The described techniques not only eliminate all convergence issues for CO but also result in a significant reduction of convergence failures for simulations of the x-ray-induced multiple ionization dynamics of the phenol molecule.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Equation of state and contact of a strongly interacting Bose gas in the normal state

Here, we theoretically investigate the equation of state and Tan's contact of a nondegenerate three-dimensional Bose gas near a broad Feshbach resonance, within the framework of large-N expansion. Our results agree with the path-integral Monte Carlo simulations in the weak-coupling limit and recover the second-order virial expansion predictions at strong interactions and high temperatures. At resonance, we find that the chemical potential and energy are significantly enhanced by the strong repulsion, while the entropy does not change significantly. With increasing temperature, the two-body contact initially increases and then decreases like T –1 at large temperature, and therefore exhibits a peak structure at about 4T c0 , where T c0 is the Bose-Einstein condensation temperature of an ideal, noninteracting Bose gas. These results may be experimentally examined with a nondegenerate unitary Bose gas, where the three-body recombination rate is substantially reduced. In particular, the nonmonotonic temperature dependence of the two-body contact could be inferred from the momentum distribution measurement.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

Coupled-cluster Green's function: Analysis of properties originating in the exponential parametrization of the ground-state wave function

In this paper we derive basic properties of the Green’s function matrix elements stemming from the exponential coupled cluster (CC) parametrization of the ground-state wave function. We demon- strate that all intermediates used to express retarded (or equivalently, ionized) part of the Green’s function in the ω-representation can be expressed through connected diagrams only. Similar proper- ties are also shared by the first order ω-derivatives of the retarded part of the CC Green’s function. This property can be extended to any order ω-derivatives of the Green’s function. Through the Dyson equation of CC Green’s function, the derivatives of corresponding CC self-energy can be evaluated analytically. In analogy to the CC Green’s function, the corresponding CC self-energy is expressed in terms of connected diagrams only. Moreover, the ionized part of the CC Green’s func- tion satisfies the non-homogeneous linear system of ordinary differential equations, whose solution may be represented in the exponential form. Our analysis can be easily generalized to the advanced part of the CC Green’s function.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Density of states of two-dimensional systems with long-range logarithmic interactions

We investigate a single-particle density of states (DOS) in strongly disordered two- dimensional high dielectric permittivity systems with logarithmic Coulomb interaction between particles. We derive self-consistent DOS at zero temperature and show that it is appreciably suppressed as compared to the DOS expected from the Efros-Shklovskii approach.We carry out zero- and finite-temperature Monte Carlo numerical studies of the DOS and find the perfect agreement between the numerical and analytical results at zero temperature, observing, in particular, a hardening of the Coulomb gap with the increasing electrostatic screening length. At finite temperatures, we reveal a striking scaling of the DOS as a function of energy normalized to the temperature of the system.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Disordered dimer state in electron-doped Sr 3 Ir 2 O 7

Spin excitations are explored in the electron-doped spin-orbit Mott insulator (Sr 1-x La x ) 3 Ir 2 O 7 . As this bilayer square lattice system is doped into the metallic regime, long-range antiferromagnetism vanishes, yet a spectrum of gapped spin excitation remains. Excitation lifetimes are strongly damped with increasing carrier concentration, and the energy-integrated spectral weight becomes nearly momentum independent as static spin order is suppressed. Local magnetic moments, absent in the parent system, grow in metallic samples and approach values consistent with one J=12 impurity per electron doped. Our combined data suggest that the magnetic spectra of metallic (Sr 1-x La x ) 3 Ir 2 O 7 are best described by excitations out of a disordered dimer state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

X-ray diffraction study of laser-driven solid-state diffusional mixing and new phase formation in Ni-Pt multilayers [X-ray diffraction study of laser-driven solid-state diffusional mixing and new phase formation]

An in situ optical pump and x-ray probe technique has been utilized to study photoinitiated solid-state diffusion in a Ni-Pt multilayer system. Hard x-ray diffraction has been used to follow the systematic growth of the NiPt alloy as a function of laser intensity and total energy deposited. It is observed that new phase growth can be driven in as little as one laser pulse, and that repeated photoexcitation can completely convert the entire multilayer structure into a single metallic alloy. In conclusion, the data suggest that lattice strain relaxation takes place prior to atomic diffusion and the formation of a NiPt alloy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Equilibrium properties of superconducting niobium at high magnetic fields: A possible existence of a filamentary state in type-II superconductors [Possible existence of a filamentary state in type-II superconductors]

The standard interpretation of the phase diagram of type-II superconductors was developed in the 1960s and has since been considered a well-established part of classical superconductivity. However, upon closer examination a number of fundamental issues arises that leads one to question this standard picture. To address these issues we studied equilibrium properties of niobium samples near and above the upper critical field H c2 in parallel and perpendicular magnetic fields. The samples investigated were very high quality films and single-crystal disks with the Ginzburg-Landau parameters 0.8 and 1.3, respectively. A range of complementary measurements has been performed, which include dc magnetometry, electrical transport, muon spin rotation spectroscopy, and scanning Hall-probe microscopy. Contrary to the standard scenario, we observed that a superconducting phase is present in the sample bulk above H c2 and the field H c3 is the same in both parallel and perpendicular fields. Our findings suggest that above H c2 the superconducting phase forms filaments parallel to the field regardless of the field orientation. Near H c2 the filaments preserve the hexagonal structure of the preceding vortex lattice of the mixed state, and the filament density continuously falls to zero at H c3 . Finally, our paper has important implications for the correct interpretation of the properties of type-II superconductors and can be essential for practical applications of these materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Shock compression of strongly correlated oxides: A liquid-regime equation of state for cerium(IV) oxide

Here, the shock Hugoniot for full-density and porous CeO 2 was investigated in the liquid regime using ab initio molecular dynamics (AIMD) simulations with Erpenbeck's approach based on the Rankine-Hugoniot jump conditions. The phase space was sampled by carrying out NVT simulations for isotherms between 6000 and 100 000 K and densities ranging from ρ = 2.5 to 20 g/cm 3 . The impact of on-site Coulomb interaction corrections +U on the equation of state (EOS) obtained from AIMD simulations was assessed by direct comparison with results from standard density functional theory simulations. Classical molecular dynamics (CMD) simulations were also performed to model atomic-scale shock compression of larger porous CeO 2 models. Results from AIMD and CMD compression simulations compare favorably with Z-machine shock data to 525 GPa and gas-gun data to 109 GPa for porous CeO 2 samples. Using results from AIMD simulations, an accurate liquid-regime Mie-Grüneisen EOS was built for CeO 2 . In addition, a revised multiphase SESAME-type EOS was constrained using AIMD results and experimental data generated in this work. This study demonstrates the necessity of acquiring data in the porous regime to increase the reliability of existing analytical EOS models.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2013

Search for microscopic black holes in a like-sign dimuon final state using large track multiplicity with the ATLAS detector

A search is presented for microscopic black holes in a like-sign dimuon final state in proton-proton collisions at $ \sqrt{s}$=8 TeV. The data were collected with the ATLAS detector at the Large Hadron Collider in 2012 and correspond to an integrated luminosity of 20.3 fb -1 . Using a high track multiplicity requirement, 0.6±0.2 background events from Standard Model processes are predicted and none observed. This result is interpreted in the context of low-scale gravity models and 95% C.L. lower limits on microscopic black hole masses are set for different model assumptions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗