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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Communication: Wigner functions in action-angle variables, Bohr-Sommerfeld quantization, the Heisenberg correspondence principle, and a symmetrical quasi-classical approach to the full electronic density matrix

It is pointed out that the classical phase space distribution in action-angle (a-a) variables obtained from a Wigner function depends on how the calculation is carried out: if one computes the standard Wigner function in Cartesian variables (p, x), and then replaces p and x by their expressions in terms of a-a variables, one obtains a different result than if the Wigner function is computed directly in terms of the a-a variables. Furthermore, the latter procedure gives a result more consistent with classical and semiclassical theory—e.g., by incorporating the Bohr-Sommerfeld quantization condition (quantum states defined by integer values of the action variable) as well as the Heisenberg correspondence principle for matrix elements of an operator between such states—and has also been shown to be more accurate when applied to electronically non-adiabatic applications as implemented within the recently developed symmetrical quasi-classical (SQC) Meyer-Miller (MM) approach. Moreover, use of the Wigner function (obtained directly) in a-a variables shows how our standard SQC/MM approach can be used to obtain off-diagonal elements of the electronic density matrix by processing in a different way the same set of trajectories already used (in the SQC/MM methodology) to obtain the diagonal elements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Refinement of the experimental dynamic structure factor for liquid para-hydrogen and ortho-deuterium using semi-classical quantum simulation

The dynamic structure factor of liquid para-hydrogen and ortho-deuterium in corresponding thermodynamic states (T = 20.0 K, n = 21.24 nm{sup −3}) and (T = 23.0 K, n = 24.61 nm{sup −3}), respectively, has been computed by both the Feynman-Kleinert linearized path-integral (FK-LPI) and Ring-Polymer Molecular Dynamics (RPMD) methods and compared with Inelastic X Ray Scattering spectra. The combined use of computational and experimental methods enabled us to reduce experimental uncertainties in the determination of the true sample spectrum. Furthermore, the refined experimental spectrum of para-hydrogen and ortho-deuterium is consistently reproduced by both FK-LPI and RPMD results at momentum transfers lower than 12.8 nm{sup −1}. At larger momentum transfers the FK-LPI results agree with experiment much better for ortho-deuterium than for para-hydrogen. More specifically we found that for k ∼ 20.0 nm{sup −1} para-hydrogen provides a test case for improved approximations to quantum dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Fate of classical solitons in one-dimensional quantum systems.

We study one-dimensional quantum systems near the classical limit described by the Korteweg-de Vries (KdV) equation. The excitations near this limit are the well-known solitons and phonons. The classical description breaks down at long wavelengths, where quantum effects become dominant. Focusing on the spectra of the elementary excitations, we describe analytically the entire classical-to-quantum crossover. We show that the ultimate quantum fate of the classical KdV excitations is to become fermionic quasiparticles and quasiholes. We discuss in detail two exactly solvable models exhibiting such crossover, the Lieb-Liniger model of bosons with weak contact repulsion and the quantum Toda model, and argue that the results obtained for these models are universally applicable to all quantum one-dimensional systems with a well-defined classical limit described by the KdV equation.

Pustilnik, M.↗
DOE OSTI2018

Water Lone Pair Delocalization in Classical and Quantum Descriptions of the Hydration of Model Ions

Understanding the nature of ionic hydration at a fundamental level has eluded scientists despite intense interest for nearly a century. In particular, the microscopic origins of the asymmetry of ion solvation thermodynamics with respect to the sign of the ionic charge remains a mystery. Here, we determine the response of accurate quantum mechanical water models to strong nanoscale solvation forces arising from excluded volumes and ionic electrostatic fields. This is compared to the predictions of two important limiting classes of classical models of water with fixed point changes, differing in their treatment of “lone pair” electrons. Using the quantum water model as our standard of accuracy, we find that a single fixed classical treatment of lone pair electrons cannot accurately describe solvation of both apolar and cationic solutes, emphasizing the need for a more flexible description of local electronic effects in solvation processes. However, we explicitly show that all water models studied respond to weak long-ranged electrostatic perturbations in a manner that follows macroscopic dielectric continuum models, as would be expected. Here, we emphasize the importance of these findings in the context of realistic ion models, using density functional theory and empirical models, and discuss the implications of our results for quantitatively accurate reduced descriptions of solvation in dielectric media.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Quantum theory of the classical: quantum jumps, Born’s Rule and objective classical reality via quantum Darwinism

Here, the emergence of the classical world from the quantum substrate of our Universe is a long-standing conundrum. In this paper, I describe three insights into the transition from quantum to classical that are based on the recognition of the role of the environment. I begin with the derivation of preferred sets of states that help to define what exists—our everyday classical reality. They emerge as a result of the breaking of the unitary symmetry of the Hilbert space which happens when the unitarity of quantum evolutions encounters nonlinearities inherent in the process of amplification—of replicating information. This derivation is accomplished without the usual tools of decoherence, and accounts for the appearance of quantum jumps and the emergence of preferred pointer states consistent with those obtained via environment-induced superselection, or einselection . The pointer states obtained in this way determine what can happen—define events—without appealing to Born’s Rule for probabilities. Therefore, p k = |ψ k | 2 can now be deduced from the entanglement-assisted invariance, or envariance —a symmetry of entangled quantum states. With probabilities at hand, one also gains new insights into the foundations of quantum statistical physics. Moreover, one can now analyse the information flows responsible for decoherence. These information flows explain how the perception of objective classical reality arises from the quantum substrate: the effective amplification that they represent accounts for the objective existence of the einselected states of macroscopic quantum systems through the redundancy of pointer state records in their environment—through quantum Darwinism .

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

FERMI- LAT GAMMA-RAY DETECTIONS OF CLASSICAL NOVAE V1369 CENTAURI 2013 AND V5668 SAGITTARII 2015

We report the Fermi Large Area Telescope (LAT) detections of high-energy (>100 MeV) γ -ray emission from two recent optically bright classical novae, V1369 Centauri 2013 and V5668 Sagittarii 2015. At early times, Fermi target-of-opportunity observations prompted by their optical discoveries provided enhanced LAT exposure that enabled the detections of γ -ray onsets beginning ∼2 days after their first optical peaks. Significant γ -ray emission was found extending to 39–55 days after their initial LAT detections, with systematically fainter and longer-duration emission compared to previous γ -ray-detected classical novae. These novae were distinguished by multiple bright optical peaks that encompassed the time spans of the observed γ -rays. The γ -ray light curves and spectra of the two novae are presented along with representative hadronic and leptonic models, and comparisons with other novae detected by the LAT are discussed.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Floquet dynamics of classical and quantum cavity fields

We show that the time-dependence of electromagnetic field in a periodically modulated cavity can be effectively analyzed using a Floquet map. The map relates the field states separated by one period of the drive; iterative application of the map allows to determine field configuration after arbitrary number of drive periods. For resonant and near-resonant drives, the map has stable and unstable fixed points, which are the loci of infinite energy concentration in the long time limit. The Floquet map method can be applied both to classical and quantum massless field problems, including the dynamical Casimir effect. The stroboscopic time evolution implemented by the map can be interpreted in terms of the wave propagation in a curved space, with the fixed points of the map corresponding to the black hole and white hole horizons. More practically, the map can be used to design protocols for signal compression/decompression, cooling, and sensing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Entanglement entropy converges to classical entropy around periodic orbits

We consider oscillators evolving subject to a periodic driving force that dynamically entangles them, and argue that this gives the linearized evolution around periodic orbits in a general chaotic Hamiltonian dynamical system. We show that the entanglement entropy, after tracing over half of the oscillators, generically asymptotes to linear growth at a rate given by the sum of the positive Lyapunov exponents of the system. These exponents give a classical entropy growth rate, in the sense of Kolmogorov, Sinai and Pesin. We also calculate the dependence of this entropy on linear mixtures of the oscillator Hilbert-space factors, to investigate the dependence of the entanglement entropy on the choice of coarse graining. We find that for almost all choices the asymptotic growth rate is the same.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Mode specific dynamics of the H{sub 2} + CH{sub 3} → H + CH{sub 4} reaction studied using quasi-classical trajectory and eight-dimensional quantum dynamics methods

An eight-dimensional quantum dynamical model is proposed and applied to the title reaction. The reaction probabilities and integral cross sections have been determined for both the ground and excited vibrational states of the two reactants. The results indicate that the H{sub 2} stretching and CH{sub 3} umbrella modes, along with the translational energy, strongly promote the reactivity, while the CH{sub 3} symmetric stretching mode has a negligible effect. The observed mode specificity is confirmed by full-dimensional quasi-classical trajectory calculations. The mode specificity can be interpreted by the recently proposed sudden vector projection model, which attributes the enhancement effects of the reactant modes to their strong couplings with the reaction coordinate at the transition state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Mode specificity in the OH + CHD{sub 3} reaction: Reduced-dimensional quantum and quasi-classical studies on an ab initio based full-dimensional potential energy surface

An initial state selected time-dependent wave packet method is applied to study the dynamics of the OH + CHD{sub 3} reaction with a six-dimensional model on a newly developed full-dimensional ab initio potential energy surface (PES). This quantum dynamical (QD) study is complemented by full-dimensional quasi-classical trajectory (QCT) calculations on the same PES. The QD results indicate that both translational energy and the excitation of the CH stretching mode significantly promote the reaction while the excitation of the umbrella mode has a negligible effect on the reactivity. For this early barrier reaction, interestingly, the CH stretching mode is more effective than translational energy in promoting the reaction except at very low collision energies. These QD observations are supported by QCT results. The higher efficacy of the CH stretching model in promoting this early barrier reaction is inconsistent with the prediction of the naively extended Polanyi’s rules, but can be rationalized by the recently proposed sudden vector projection model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice

The MB-pol many-body potential has recently emerged as an accurate molecular model for water simulations from the gas to the condensed phase. In this study, the accuracy of MB-pol is systematically assessed across the three phases of water through extensive comparisons with experimental data and high-level ab initio calculations. Individual many-body contributions to the interaction energies as well as vibrational spectra of water clusters calculated with MB-pol are in excellent agreement with reference data obtained at the coupled cluster level. Several structural, thermodynamic, and dynamical properties of the liquid phase at atmospheric pressure are investigated through classical molecular dynamics simulations as a function of temperature. The structural properties of the liquid phase are in nearly quantitative agreement with X-ray diffraction data available over the temperature range from 268 to 368 K. The analysis of other thermodynamic and dynamical quantities emphasizes the importance of explicitly including nuclear quantum effects in the simulations, especially at low temperature, for a physically correct description of the properties of liquid water. Furthermore, both densities and lattice energies of several ice phases are also correctly reproduced by MB-pol. Following a recent study of DFT models for water, a score is assigned to each computed property, which demonstrates the high and, in many respects, unprecedented accuracy of MB-pol in representing all three phases of water. Published by AIP Publishing.

Reddy, Sandeep K. (ORCID:0000000214586853)↗
DOE OSTI2017

Instability in dynamic fracture and the failure of the classical theory of cracks

Cracks, the major vehicle for material failure, undergo a micro-branching instability at ~40% of their sonic limiting velocity in three dimensions. Recent experiments showed that in thin systems cracks accelerate to nearly their limiting velocity without micro-branching, until undergoing an oscillatory instability. Despite their fundamental importance, these dynamic instabilities are not explained by the classical theory of cracks, which is based on linear elasticity and an extraneous local symmetry criterion to predict crack paths. We develop a two-dimensional theory for predicting arbitrary paths of ultrahigh-speed cracks, which incorporates elastic nonlinearity without extraneous criteria. We show that cracks undergo an oscillatory instability controlled by small-scale, near crack-tip, elastic nonlinearity. This instability occurs above an ultrahigh critical velocity and features an intrinsic wavelength proportional to the ratio of the fracture energy to the elastic modulus, in quantitative agreement with experiments. As a result, this ratio emerges as a fundamental scaling length assumed to play no role in the classical theory of cracks, but shown here to strongly influence crack dynamics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Recent experimental explorations of non-classical nucleation

Nucleation, the early stage of crystallization, is a key step in producing functional materials, but nucleation processes have yet to be understood in detail. Recent advanced characterization techniques, especially atomic force microscopy, liquid-cell transmission electron microscopy (TEM) and cryo-TEM, enable scientists to observe previously inaccessible nucleation details at the nanoscale. In this review, we summarize newly suggested non-classical nucleation models with respect to mechanistic understanding from experimental views, which highlight multi-step nucleation mechanisms. Different intermediated phases such as clusters at the pre-nucleation stage, liquid-like precursors, amorphous phases and even oligomers have been revealed, which play vital roles in nucleation and structure control. Moreover, these intermediated phases practically contribute in general to the structural variances of materials for nanoscience and nanotechnology. Overall, these studies ultimately enable us to control nucleation processes for materials synthesis.

Jin, Biao↗