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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 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Palladium at high pressure and high temperature: A combined experimental and theoretical study

Palladium is one of the most important technological materials, yet its phase diagram remains poorly understood. At ambient conditions, its solid phase is face-centered cubic (fcc). However, another solid phase of Pd, body-centered cubic (bcc), was very recently predicted in two independent theoretical studies to occur at high pressures and temperatures. In this work, we report an experimental study on the room-temperature equation of state (EOS) of Pd to a pressure of 80 GPa, as well as a theoretical study on the phase diagram of Pd including both fcc-Pd and bcc-Pd. Our theoretical approach consists in ab initio quantum molecular dynamics (QMD) simulations based on the Z methodology which combines both direct Z method for the simulation of melting curves and inverse Z method for the calculation of solid–solid phase transition boundaries. We obtain the melting curves of both fcc-Pd and bcc-Pd and an equation for the fcc–bcc solid– solid phase transition boundary as well as the thermal EOS of Pd which is in agreement with experimental data and QMD simulations. We uncover the presence of another solid phase of Pd on its phase diagram, namely, random hexagonal close-packed (rhcp), and estimate the location of the rhcp-bcc solid–solid phase transition boundary and the rhcp–fcc–bcc triple point. We also discuss the topological similarity of the phase diagrams of palladium and silver, the neighbor of Pd in the periodic table. We argue that Pd is a reliable standard for shock-compression studies and present the analytic model of its principal Hugoniot in a wide pressure range.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Large-x partons from Jefferson Lab to the LHC

This project addressed the longitudinal quark and gluon structure of hadrons, a key topic in the 2015 and 2023 NSAC long range plans for nuclear science. The research encompassed and combined theoretical studies with advanced Quantum Chromo Dynamics (QCD) analysis of experimental data, from Jefferson Lab to the Large Hadron Collider. The results have pushed the boundaries in both aspects, and capitalized on the results and methods developed in previous grant renewals.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Completely Positive, Simple, and Possibly Highly Accurate Approximation of the Redfield Equation

Here we present a Lindblad master equation that approximates the Redfield equation, a well known master equation derived from first principles, without significantly compromising the range of applicability of the Redfield equation. Instead of full-scale coarse-graining, this approximation only truncates terms in the Redfield equation that average out over a time-scale typical of the quantum system. The first step in this approximation is to properly renormalize the system Hamiltonian, to symmetrize the gains and losses of the state due to the environmental coupling. In the second step, we swap out an arithmetic mean of the spectral density with a geometric one, in these gains and losses, thereby restoring complete positivity. This completely positive approximation, GAME (geometric-arithmetic master equation), is adaptable between its time-independent, time-dependent, and Floquet form. In the exactly solvable, three-level, Jaynes-Cummings model, we find that the error of the approximate state is almost an order of magnitude lower than that obtained by solving the coarse-grained stochastic master equation. As a test-bed, we use a ferromagnetic Heisenberg spin-chain with long-range dipole-dipole coupling between up to 25-spins, and study the differences between various master equations. We find that GAME has the highest accuracy per computational resource.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Deeply Virtual Compton Scattering at Hall A, Jefferson Lab

The Standard Model of particle physics de?nes quarks and leptons as the basic building blocks of all matter. The interaction between them are mediated by force carrying gauge bosons. Quantum Chromo Dynamics (QCD), the theory that explains the strong interaction is still not complete enough to derive the physical observables of a Quark-Gluon system from the fundamental degrees of freedom of its constituents. Experimentally observable single particle densities provide important insights into our understanding of the quark-gluon system and hence help fill in the gaps of QCD. Generalized Parton Distributions (GPDs) provide simultaneous information of both spacial and longitudinal momentum distributions of constituents of a quark-gluon system. Deeply Virtual Compton Scattering (DVCS) is understood to be the simplest and cleanest process to access GPDs. Even though the exclusive DVCS is simple to understand, the experimental process however, is complex with the Bethe-Heitler and e + p ? e + ? + N? being in the mix of the electron proton scattering e+p ? e+?+X. Over the years, 3 generations of DVCS experiments have been conducted in the Experimental Hall-A of Thomas Jefferson National Accelerator Facility (JLab). This thesis presents the extraction of DVCS cross section in 9 total kinematic points from the 3rd generation experiment (DVCS3) conducted after the 12 GeV upgrade of the Continuous Electron Beam Accelerator Facility (CEBAF) of JLab during Fall 2014 - Fall 2016.

Hashir Rashad, Mohamed Nuhman↗
DOE OSTI2022

Local Coordination Environment of 3d and 4d Transition Metal Ions in LiCl-KCl Eutectic Mixture

In this study, the structure and coordination environment of two 3d transition elements (Ni and Cr) is investigated in a molten chloride salt system. Electronic absorption spectroscopy was employed to elucidate their coordination environment in 3LiCl-2KCl eutectic salt, as a function of temperature. Density functional theory (DFT) modeling was used to determine the coordination environment of the transition metal species in the eutectic composition as well as the optical spectra computationally. The Ni 2+ and Cr 3+ exist in a tetrahedral and octahedral coordination environment, respectively, in eutectic salt. The spectra thus obtained were compared with the experimental data; a reasonable qualitative agreement was obtained between experimental and computational Ni 2+ and Cr 3+ spectra, and the coordination of both elements in the eutectic composition were in excellent agreement with the experimentally determined results. Computational results were also obtained for two 4d elements, Mo 3+ and Nb 3+ , with both quantum molecular dynamics (QMD) and hybrid functional optical spectra indicating octahedral coordination.

36 MATERIALS SCIENCE↗
NASA NTRS1989

Evaluation of large format electron bombarded virtual phase CCDs as ultraviolet imaging detectors

In conjunction with an external UV-sensitive cathode, an electron-bombarded CCD may be used as a high quantum efficiency/wide dynamic range photon-counting UV detector. Results are presented for the case of a 1024 x 1024, 18-micron square pixel virtual phase CCD used with an electromagnetically focused f/2 Schmidt camera, which yields excellent simgle-photoevent discrimination and counting efficiency. Attention is given to the vacuum-chamber arrangement used to conduct system tests and the CCD electronics and data-acquisition systems employed.

Opal, Chet B.↗
NASA NTRS1993

Momentum loss in proton-nucleus and nucleus-nucleus collisions

An optical model description, based on multiple scattering theory, of longitudinal momentum loss in proton-nucleus and nucleus-nucleus collisions is presented. The crucial role of the imaginary component of the nucleon-nucleon transition matrix in accounting for longitudinal momentum transfer is demonstrated. Results obtained with this model are compared with Intranuclear Cascade (INC) calculations, as well as with predictions from Vlasov-Uehling-Uhlenbeck (VUU) and quantum molecular dynamics (QMD) simulations. Comparisons are also made with experimental data where available. These indicate that the present model is adequate to account for longitudinal momentum transfer in both proton-nucleus and nucleus-nucleus collisions over a wide range of energies.

Khan, Ferdous↗
NASA NTRS1993

Lasers '92; Proceedings of the International Conference on Lasers and Applications, 15th, Houston, TX, Dec. 7-10, 1992

Papers from the conference are presented, and the topics covered include the following: x-ray lasers, excimer lasers, chemical lasers, high power lasers, blue-green lasers, dye lasers, solid state lasers, semiconductor lasers, gas and discharge lasers, carbon dioxide lasers, ultrafast phenomena, nonlinear optics, quantum optics, dynamic gratings and wave mixing, laser radar, lasers in medicine, optical filters and laser communication, optical techniques and instruments, laser material interaction, and industrial and manufacturing applications.

Wang, Charles P.↗
DOE OSTI2023

Search for a Singly Strange Hexaquark Using Polarization Data From CLAS12 at Jefferson Lab Virginia

Recently hadron spectroscopy has seen a lot of success. There has been a large number of baryon and meson resonances discovered over the last two decades. There have also been several tetra and pentaquark candidates with experimental evidence but not confirmed. The first serious candidate was the X(3872), a potential tetraquark, leading to this rise in success for exotic hadron physics. This has brought about improvements in Quantum Chromo Dynamics (QCD), our current best description of interactions between quarks and gluons. QCD predicts the existence of hexaquark states, and then the d*(2380) was discovered. This thesis explores the rest of the d* Jp =3+ anti-decuplet by searching for experimental evidence of the ds hexaquark. This is the first analysis of the e'd ¿e'K+d0 s ¿e'K+¿n channel using the Py' measurements of the ¿ as a lens to perform this search. This observable was extracted from ¿ electroproduction events off a liquid deuterium target. From this an upper limit of the Breit-Wigner peak strength was extracted. This was done with the use of the CLAS12 detector system housed at Thomas Jefferson Laboratory in Virginia, USA. These polarization measurements are the first to be made on this data, and this is the first time the ds has been searched for in such a way.

Clash, Geraint↗
DOE OSTI2025

New Methods for Predicting Non-Born-Oppenheimer Chemistry

Current methods for modeling non-adiabatic molecular dynamics face fundamental limitations when treating geometric phase effects: quantum mechanical phenomena where nuclear wavepackets acquire phase shifts when encircling conical intersections. Existing approaches either neglect these effects entirely or rely on potential energy surfaces arising from the Born-Oppenheimer approximation, which introduce artificial singularities and can overestimate geometric phase contributions. This project developed a new theoretical framework based on exact factorization (XF) methods to overcome these limitations. We derived mathematical formulations for hybrid quantum-classical XF dynamics that selectively treat critical nuclear degrees of freedom quantum mechanically while propagating others classically. This approach addresses the computational intractability that has previously limited exact methods to toy systems. Key innovations include a new approach to systematically identifying nuclear coordinates requiring quantum treatment, as well as novel implementation strategies that interface with existing quantum chemistry codes. The project also developed a proof-of-concept code for treating Jahn-Teller systems and creation of educational materials on non-adiabatic dynamics geared at the graduate level. The theoretical framework developed will enable future systematically improvable calculations of nuclear quantum effects in realistic molecular systems, filling a critical gap in non-adiabatic dynamics methods. This foundation supports future development of predictive tools for designing energy-relevant photochemical processes where quantum coherence effects may be exploited to control reaction outcomes.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2020

Universal spin dynamics in infinite-temperature one-dimensional quantum magnets

Here, we address the nature of spin dynamics in various integrable and non-integrable, isotropic and anisotropic quantum spin-$S$ chains, beyond the paradigmatic $S=1/2$ Heisenberg model. In particular, we investigate the algebraic long-time decay $\propto t^{-1/z}$ of the spin-spin correlation function at infinite temperature, using state-of-the-art simulations based on tensor network methods. We identify three universal regimes for the spin transport, independent of the exact microscopic model: (i) superdiffusive with $z=3/2$, as in the Kardar-Parisi-Zhang universality class, when the model is integrable with extra symmetries such as spin isotropy that drive the Drude weight to zero, (ii) ballistic with $z=1$ when the model is integrable with a finite Drude weight, and (iii) diffusive with $z=2$ with easy-axis anisotropy or without integrability, at variance with previous observations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Open quantum systems and Schwinger-Keldysh holograms

We initiate the study of open quantum field theories using holographic methods. Specifically, we consider a quantum field theory (the system) coupled to a holographic field theory at finite temperature (the environment). We investigate the effects of integrating out the holographic environment with an aim of obtaining an effective dynamics for the resulting open quantum field theory. The influence functionals which enter this open effective action are determined by the real-time (Schwinger-Keldysh) correlation functions of the holographic thermal environment. To evaluate the latter, we exploit recent developments, wherein the semiclassical gravitational Schwinger-Keldysh saddle geometries were identified as complexified black hole spacetimes. We compute real-time correlation functions using holographic methods in these geometries, and argue that they lead to a sensible open effective quantum dynamics for the system in question, a question that hitherto had been left unanswered. In addition to shedding light on open quantum systems coupled to strongly correlated thermal environments, our results also provide a principled computation of Schwinger-Keldysh observables in gravity and holography. In particular, these influence functionals we compute capture both the dissipative physics of black hole quasi- normal modes, as well as that of the fluctuations encoded in outgoing Hawking quanta, and interactions between them. We obtain results for these observables at leading order in a low frequency and momentum expansion in general dimensions, in addition to determining explicit results for two dimensional holographic CFT environments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Uncovering the Role of Hole Traps in Promoting Hole Transfer from Multiexcitonic Quantum Dots to Molecular Acceptors

The understanding of electronic dynamics in multiexcitonic quantum dots (QDs) is important for designing efficient systems useful in high power scenarios, such as solar concentrators and multielectron charge transfer. The multiple charge carriers within a QD can undergo undesired Auger recombination events, which rapidly annihilate carriers on picosecond time scales and generate heat from absorbed photons instead of useful work. Compared to the transfer of multiple electrons, the transfer of multiple holes has proven to be more difficult due to slower hole transfer rates. To probe the competition between Auger recombination and hole transfer in CdSe, CdS, and CdSe/CdS QDs of varying sizes, we synthesized a phenothiazine derivative with optimized functionalities for binding to QDs as a hole accepting ligand and for spectroscopic observation of hole transfer. Transient absorption spectroscopy was used to monitor the photoinduced absorption features from both trapped holes and oxidized ligands under excitation fluences where the averaged initial number of excitons in a QD ranged from ~1 to 19. We observed fluence-dependent hole transfer kinetics that last around 100 ps longer than the predicted Auger recombination lifetimes, and the transfer of up to 3 holes per QD. Theoretical modeling of the kinetics suggests that binding of hole acceptors introduces trapping states significantly different from those in native QDs passivated with oleate ligands. Holes in these modified trap states have prolonged lifetimes, which promotes the hole transfer efficiency. These results highlight the beneficial role of hole-trapping states in devising hole transfer pathways in QD-based systems under multiexcitonic conditions.

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

Hidden quantum criticality and entanglement in quench dynamics

Entanglement exhibits universal behavior near the ground-state critical point where correlations are long ranged and the thermodynamic entropy is vanishing. On the other hand, a quantum quench imparts extensive energy and results in a build up of entropy, hence no critical behavior is expected at long times. In this work, we present a new paradigm in the quench dynamics of integrable spin chains which exhibit a ground-state order-disorder phase transition at a critical line. Specifically, we consider a quench along the critical line which displays a volume-law behavior of the entropy and exponentially decaying correlations; however, we show that quantum criticality is hidden in higher-order correlations and becomes manifest via measures such as the mutual information and logarithmic negativity. Furthermore, we showcase the scale invariance of the Rényi mutual information between disjoint regions as further evidence for genuine critical behavior. We attribute the emergent quantum criticality to the soft mode not getting excited in spite of the quench. Moreover, the results presented here are universal to models whose low-energy or long-wavelength dynamics are well described by a free-fermionic field theory. Our results are amenable to an experimental realization on different quantum simulator platforms, particularly the Rydberg simulators. Published by the American Physical Society 2024

Paul, Sanku↗