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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Polariton-assisted incoherent to coherent excitation energy transfer between colloidal nanocrystal quantum dots

Here, we explore the dynamics of energy transfer between two nanocrystal quantum dots placed within an optical microcavity. By adjusting the coupling strength between the cavity photon mode and the quantum dots, we have the capacity to fine-tune the effective coupling between the donor and acceptor. Introducing a non-adiabatic parameter, γ, governed by the coupling to the cavity mode, we demonstrate the system’s capability to shift from the overdamped Förster regime (γ $\ll$ 1) to an underdamped coherent regime (γ $\gg$ 1). In the latter regime, characterized by swift energy transfer rates, the dynamics are influenced by decoherence time. To illustrate this, we study the exciton energy transfer dynamics between two closely positioned CdSe/CdS core/shell quantum dots with sizes and separations relevant to experimental conditions. Employing an atomistic approach, we calculate the excitonic level arrangement, exciton–phonon interactions, and transition dipole moments of the quantum dots within the microcavity. These parameters are then utilized to define a model Hamiltonian. Subsequently, we apply a generalized non-Markovian quantum Redfield equation to delineate the dynamics within the polaritonic framework.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

A simple model of a strong shock driven by a spherical or cylindrical piston

A simple model of piston-driven spherical and cylindrical shocks is suggested. The model is based on a consistent use of two factors: (a) an almost uniform pressure across the shocked layer and, (b) continuous geometrical stretching of the surface elements of the expanding piston. It turns out that for a uniform pre-shock medium the gas between the piston and the shock behaves essentially as an incompressible fluid. An algebraic equation for the shock vs piston position is obtained. Detailed evaluation of the accuracy of the proposed solution shows that its accuracy is a few percent for the adiabatic index γ = 5/3 (as in ideal plasma). A closed-form solution describing enhancement of a weak ambient magnetic field by the shock is presented. The proposed model of piston-driven shocks goes beyond the classical self-similar solutions in that it: (1) naturally covers an early, non-asymptotic dynamics and its transition to asymptotic regime; (2) allows for smooth radial density variation of an ambient gas of the form of bumps, dimples or ramps between two constant values; and (3) allows for smooth temporal variation of piston velocity of the form of bumps, dimples, or ramps. Furthermore, this simple and versatile model provides some new insights into a classical hydrodynamical problem.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Understanding the L-H isotope effect at the DIII-D tokamak and advancements in synthetic turbulence diagnostics

Abstract It is determined that while heat flux differences between hydrogen and deuterium isotope experiments result from natural differences in carbon impurity content at DIII-D, it is not the origin of the low to high confinement mode (L-H) transition isotope effect. More specifically, a two times larger edge radial electric field in hydrogen compared to deuterium is uncovered and believed to play an important role. The origin of this radial electric field difference is determined to have two possible origins: differences in poloidal rotation and turbulent Reynolds stress in the closed field line region, and increased outer strike point temperatures and space potentials on open field lines. Experimental observations from both profile and turbulence diagnostics are supported by nonlinear gyrokinetic simulations using the code CGYRO. Simulations illustrated heat transport isotope effects in the plasma edge and shear layer resulting from differences in impurity content, electron non-adiabaticity, and main ion mass dependent E × B shear stabilization. Turbulence prediction comparisons from flux-matched CGYRO simulations to experimental measurements including electron temperature, density and velocity fluctuations are found to be in good agreement with available data. A dedicated DIII-D experiment in hydrogen was performed to seed more carbon than naturally occurring, to match deuterium experiments, and possibly reduce the L-H power threshold based on gyro-kinetic predictions. To our surprise, while ion temperature gradient (ITG) turbulence was stabilized, nodiscernible change in L-H power threshold were observed in these special hydrogen experiments. In particular, it is noticed that the edge radial electric field and Reynolds stress were observed as nearly unchanging in the presence of ITG stabilization. These experimental data have enabled a more comprehensive picture of the multitude of isotope effects at play in fusion experiments, and the important potential connection between the confined and unconfined plasma regions in regulating L-H transition dynamics.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Fermi’s Golden Rule Rate Expression for Transitions Due to Nonadiabatic Derivative Couplings in the Adiabatic Basis

Starting from a general molecular Hamiltonian expressed in the basis of adiabatic electronic and nuclear position states, where a compact and complete expression for the nonadiabatic derivative coupling (NDC) Hamiltonian term is obtained, we provide a general analysis of the Fermi’s golden rule (FGR) rate expression for nonadiabatic transitions between adiabatic states. We then consider a quasi-adiabatic approximation that uses crude adiabatic states and NDC couplings, both evaluated at the minimum potential energy configuration of the initial adiabatic state, for the definition of the zeroth and first-order terms of the Hamiltonian. Although the application of this approximation is rather limited, it allows deriving a general FGR rate expression without further approximation while accounting for non-Condon contribution to the FGR rate arising from momentum operators of NDC terms and its coupling with vibronic displacements. For a generic and widely used model where all nuclear degrees of freedom and environmental effects are represented as linearly coupled harmonic oscillators, we derive a closed-form FGR rate expression that requires only Fourier transform. The resulting rate expression includes quadratic contributions of NDC terms and their couplings to Franck–Condon modes, which require evaluation of two additional bath spectral densities in addition to the conventional one that appears in a typical FGR rate theory based on the Condon approximation. Model calculations for the case where nuclear vibrations consist of both a sharp high-frequency mode and an Ohmic bath spectral density illustrate new features and implications of the rate expression. We then apply our theoretical expression to the nonradiative decay from the first excited singlet state of azulene, which illustrates the utility and implications of our theoretical results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2018

Transition Delay via Vortex Generators in a Hypersonic Boundary Layer at Flight Conditions

The potential of realizable, stationary streaks undergoing non-modal growth to stabilize a hypersonic boundary-layer flow and, subsequently, delay the laminar-turbulent transition onset, is studied via numerical computations. The geometry and flow conditions are selected to match a relevant trajectory location from the ascent phase of the HIFiRE-1 flight experiment, namely, a 7-degree half-angle cone with 2.5 mm nose radius, freestream Mach number of 5.30, freestream unit Reynolds number equal to 13.42 x 10(exp 6)/m, and wall-to-adiabatic temperature ratio of approximately 0.35 over most of the test article. This paper investigates flow modifications induced by wall-mounted vortex generators (VGs), followed by an analysis of the modal instability of the perturbed, streaky boundary-layer flow. Results are presented both for a single array of VGs that was designed on the basis of optimal growth theory and for a VG configuration involving two separate arrays with opposite orientations that ware designed to provide staged control of flow instabilities while simultaneously reducing the amplification of streak instabilities resulting from the control devices. Earlier research had shown that the onset of transition during the HIFiRE-1 flight experiment, which did not include any control devices, correlated with an amplification factor of N = 14.7 for the planar Mack modes. If one assumes that the transition N -factor is not affected by the introduction of the VGs, then the control configurations based on a single array of VGs and two separate arrays would result in a transition delay of 17% and 40%, respectively. These findings suggest a passive flow control s to induce streaks that would delay transition in hypersonic boundary dominated by Mack-mode instabilities.

Incompressible boundary layer↗
DOE OSTI2020

Effects of dilution and pressure on combustion characteristics within externally heated micro-tubes

Here this study investigates the impact of pressure and dilution on combustion behavior of of C 2H6/air/N2 mixtures within an externally heated micro-tube using both experimental and analytical techniques. Experiments are conducted for pressures up to 10 bar at multiple dilution levels and document three flame regimes, i.e. weak flames, FREI and normal flames. Characteristic temperatures for flame stabilization, as well as and ignition and extinction are obtained by applying a novel thin filament pyrometry method (TFP), which uses a thin silicon carbide (SiC) filament that enables temperature measurements for both reacting and non-reacting cases. Results show a decrease of characteristic temperatures with increasing pressure, which can be which can be partially compensated by a decrease of O2 content. Further, regime transitions occur at lower velocity as the pressure increases, whereas weak flame positions are insensitive to dilution at a given pressure. Predictions from the analytical model compare favorably with experimental results. The most prominent finding is that as dilution increases, the transition from weak flame to FREI becomes less abrupt and is completely lost for high dilution levels (i.e. low O2 content). Both experimental and analytical results indicate that the unstable FREI combustion regime does not exist at high dilution levels, i.e. weak flame and normal flame regimes are no longer clearly separated. As FREI are interpreted as a cyclic transition from an ignition zone to a propagating flame, results for highly diluted conditions are interpreted as a combustion regime where classical flame propagation ceases to exist.

42 ENGINEERING↗
NASA NTRS1980

An artificial energy method for calculating flows with shocks

The artificial-viscosity method, first proposed by von Neumann and Richtmyer, introduces an artificial viscous pressure term in regions of compression such that an increase in entropy occurs in shock transition zones. The paper describes how dissipative flows can be induced by reducing the total energy available for adiabatic processes in shock zones. A class of inviscid fluid flows, called semiflows, is described in which the flows exhibit thermodynamic differences. Induced dissipative flows modify the pressure in regions of compression in a manner analogous to the artificial-viscosity method and for a gas, the effect is equivalent to suitably modifying the gas constant in the equation of state. By employing MacCormack's method and the usual non-adiabatic equations, numerical solutions of a Riemann problem are compared with the modified artificial energy method, showing that the dissipation effect predicted by the analytical formulation is reflected in the numerical method as well.

Rose, M. E.↗
DOE OSTI2026

Temporal entanglement transitions in the periodically driven Ising chain

Periodically driven quantum systems can host non-equilibrium phenomena without static analogs, including in their entanglement dynamics. Here, we discover (TET) in a Floquet spin chain, which correspond to a quantum phase transition in the spectrum of the entanglement Hamiltonian and are signaled by dynamical spontaneous symmetry breaking. We identify the symmetry principles underlying these transitions: they appear when the driven Hamiltonian preserves global symmetry (here, ℤ2), the initial state respects this symmetry, and the reduced density matrix carries weight in both subsystem-parity sectors, with TET occurring precisely when the sector weights become equal (given the previous two conditions are also satisfied). Intriguingly, we find these transitions across a broad range of driving frequencies (from adiabatic to high-frequency regime) and independently of drive details, where they manifest as periodic, sharp entanglement spectrum reorganizations marked by the Schmidt-gap closure, a vanishing entanglement echo, and symmetry-quantum-number flips, while remaining invisible to conventional local observables. At high frequencies, the entanglement Hamiltonian acquires an intrinsic timescale decoupled from the drive period, rendering the transitions genuine steady-state features. Finite-size scaling reveals universal critical behavior with correlation-length exponent 𝜈 = 1, matching equilibrium Ising universality despite its emergence from purely dynamical mechanisms decoupled from static criticality. Furthermore, our work establishes TET as novel features in Floquet quantum matter.

36 MATERIALS SCIENCE↗
DOE OSTI2026

General framework for quantifying dissipation pathways in open quantum systems. III. Off-diagonal subsystem–bath couplings

This paper extends the previously reported theory of dissipation pathways [C. W. Kim and I. Franco, J. Chem. Phys. 160, 214111 (2024)] to incorporate off-diagonal subsystem–bath coupling, which is often required to model molecular systems where the environment directly influences transitions and couplings between subsystem states. We systematically derive master equations for both population transfer and dissipation into individual bath components, for which we also rigorously prove energy conservation and detailed balance. The approach is based on second-order perturbation theory with respect to the subsystem–bath couplings, whose form is not limited to any specific model. The accuracy of the developed method is tested by applying it to diverse model Hamiltonians involving linearly coupled harmonic oscillator baths and comparing the outcomes against the hierarchical equations of motion (HEOM) method. Overall, our method accurately quantifies the contributions of specific bath components to the overall dissipation while significantly reducing the computational cost compared to numerically exact methods such as HEOM, thus offering a path to examine how vibronic interactions steer non-adiabatic processes in realistic chemical systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

thornado-hydro: A Discontinuous Galerkin Method for Supernova Hydrodynamics with Nuclear Equations of State

This paper describes algorithms for non-relativistic hydrodynamics in the toolkit for high-order neutrino radiation hydrodynamics (thornado), which is being developed for multiphysics simulations of core-collapse supernovae (CCSNe) and related problems with Runge–Kutta discontinuous Galerkin (RKDG) methods. More specifically, thornado employs a spectral type nodal collocation approximation, and we have extended limiters — a slope limiter to prevent non-physical oscillations and a bound-enforcing limiter to prevent non-physical states — from the standard RKDG framework to be able to accommodate a tabulated nuclear equation of state (EoS). To demonstrate the efficacy of the algorithms with a nuclear EoS, we first present numerical results from basic test problems in idealized settings in one and two spatial dimensions, employing Cartesian, spherical-polar, and cylindrical coordinates. Then, we apply the RKDG method to the problem of adiabatic collapse, shock formation, and shock propagation in spherical symmetry, initiated with a 15 M ⊙ progenitor. Herein, we find that the extended limiters improve the fidelity and robustness of the RKDG method in idealized settings. The bound-enforcing limiter improves robustness of the RKDG method in the adiabatic collapse application, while we find that slope limiting in characteristic fields is vulnerable to structures in the EoS — more specifically, in the phase transition from nuclei and nucleons to bulk nuclear matter. The success of these applications marks an important step toward applying RKDG methods to more realistic CCSN simulations with thornado in the future.

Nuclear astrophysics (1129)↗
DOE OSTI2021

Discovery of multiple p-mode pulsation frequencies in the roAp star, HD 86181

ABSTRACT We report the frequency analysis of a known roAp star, HD 86181 (TIC 469246567), with new inferences from Transiting Exoplanet Survey Satellite (TESS) data. We derive the rotation frequency to be νrot = 0.48753 ± 0.00001 d−1. The pulsation frequency spectrum is rich, consisting of two doublets and one quintuplet, which we interpret to be oblique pulsation multiplets from consecutive, high-overtone dipole, quadrupole, and dipole modes. The central frequency of the quintuplet is 232.7701 d−1 (2.694 mHz). The phases of the sidelobes, the pulsation phase modulation, and a spherical harmonic decomposition all show that the quadrupole mode is distorted. Following the oblique pulsator model, we calculate the rotation inclination, i, and magnetic obliquity, β, of this star, which provide detailed information about the pulsation geometry. The i and β derived from the best fit of the pulsation amplitude and phase modulation to a theoretical model, including the magnetic field effect, slightly differ from those calculated for a pure quadrupole, indicating the contributions from ℓ = 4, 6, 8,... are small. Non-adiabatic models with different envelope convection conditions and physics configurations were considered for this star. It is shown that models with envelope convection almost fully suppressed can explain the excitation at the observed pulsation frequencies.

Shi, Fangfei (ORCID:0000000323998216)↗
DOE OSTI2021

Equation-of-motion coupled-cluster method with double electron-attaching operators: Theory, implementation, and benchmarks

We report a production-level implementation of the equation-of-motion (EOM) coupled-cluster (CC) method with double electron-attaching (DEA) EOM operators of 2 p and 3 p 1 h types, EOM-DEA-CCSD. This ansatz, suitable for treating electronic structure patterns that can be described as two-electrons-in-many orbitals, represents a useful addition to the EOM-CC family of methods. We analyze the performance of EOM-DEA-CCSD for energy differences and molecular properties. By considering reduced quantities, such as state and transition one-particle density matrices, we compare EOM-DEA-CCSD wave functions with wave functions computed by other EOM-CCSD methods. The benchmarks illustrate that EOM-DEA-CCSD is capable of treating diradicals, bond-breaking, and some types of conical intersections.

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

The role of plasma instabilities in relativistic radiation-mediated shocks: stability analysis and particle-in-cell simulations

ABSTRACT Relativistic radiation-mediated shocks are likely formed in prodigious cosmic explosions. The structure and emission of such shocks are regulated by copious production of electron–positron pairs inside the shock-transition layer. It has been pointed out recently that substantial abundance of positrons inside the shock leads to a velocity separation of the different plasma constituents, which is expected to induce a rapid growth of plasma instabilities. In this paper, we study the hierarchy of plasma microinstabilities growing in an electron-ion plasma loaded with pairs and subject to a radiation force. Linear stability analysis indicates that such a system is unstable to the growth of various plasma modes which ultimately become dominated by a current filamentation instability driven by the relative drift between the ions and the pairs. These results are validated by particle-in-cell simulations that further probe the non-linear regime of the instabilities, and the pair-ion coupling in the microturbulent electromagnetic field. Based on this analysis, we derive a reduced-transport equation for the particles via pitch-angle scattering in the microturbulence and demonstrate that it can couple the different species and lead to non-adiabatic compression via a Joule-like heating. The heating of the pairs and, conceivably, the formation of non-thermal distributions, arising from the microturbulence, can affect the observed shock-breakout signal in ways unaccounted for by current single-fluid models.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Electron transfer in nonpolar media

The Marcus theory of electron transfer views fluctuating orientations of permanent dipoles as the nuclear mode bringing the donor and acceptor into the tunneling resonance. Electronic polarization of the solvent is excluded as the fast mode adiabatically following the electronic density. This view, valid for solids, does not apply to molecular liquids where molecular translations (density fluctuations) modulate the induction interaction of the donor-acceptor complex with the solvent. This mechanism of promoting radiation-less electronic transitions is considered here in the framework of the perturbation liquid-state theory. The reorganization energy of electron transfer in nonpolar solvents is nonzero and reaches the values of 0.1–0.3 eV for typical molecular sizes and solvents used in applications. The reorganization energy scales quadratically with the molecular polarizability of the solvent and decays as the inverse fifth power with the size of the donor and acceptor. The combination of the entropic character of the density fluctuations, driven by re-packing of molecular cores, with the short range of induction solute–solvent interactions leads to the violation of the fluctuation–dissipation theorem for the variance of the donor-acceptor energy gap. An explicit, approximately hyperbolic, dependence of the reorganization energy on temperature is predicted. It leads to a non-Arrhenius kinetic law for the rate constant of electron transfer in nonpolar liquid solvents.

14 SOLAR ENERGY↗
DOE OSTI2023

Spin-crossover complexes: Self-interaction correction vs density correction

Complexes containing a transition metal atom with a 3d 4 –3d 7 electron configuration typically have two low-lying, high-spin (HS) and low-spin (LS) states. The adiabatic energy difference between these states, known as the spin-crossover energy, is small enough to pose a challenge even for electronic structure methods that are well known for their accuracy and reliability. In this work, we analyze the quality of electronic structure approximations for spin-crossover energies of iron complexes with four different ligands by comparing energies from self-consistent and post-self-consistent calculations for methods based on the random phase approximation and the Fermi–Löwdin self-interaction correction. Considering that Hartree–Fock densities were found by Song et al., J. Chem. Theory Comput. 14, 2304 (2018), to eliminate the density error to a large extent, and that the Hartree–Fock method and the Perdew–Zunger-type self-interaction correction share some physics, we compare the densities obtained with these methods to learn their resemblance. Here, we find that evaluating non-empirical exchange-correlation energy functionals on the corresponding self-interaction-corrected densities can mitigate the strong density errors and improves the accuracy of the adiabatic energy differences between HS and LS states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

A fully ro-vibrationally resolved corona model for the molecular hydrogen Fulcher-𝛼 system

A ro-vibrationally resolved corona model for the molecular hydrogen Fulcher-𝛼 transition based on the Yacora solver is introduced. The model couples 1365 ro-vibrational levels of the 𝑋 1 ⁢𝛴$^+_𝑔$, 𝑑 3⁢ 𝛱 𝑢 and 𝑎 3 ⁢𝛴$^+_𝑔$ states via electron impact excitation from the ground state into the 𝑑 3⁢ 𝛱 𝑢 state and subsequent spontaneous emission into the 𝑎 3 ⁢𝛴$+_𝑔$ state. For the process of electron impact excitation a set of 45260 fully ro-vibrationally resolved cross sections calculated with the molecular convergent close-coupling (MCCC) method in the adiabatic-nuclei formulation is applied. The MCCC cross sections are compared with results of a scaling method used in other works, demonstrating the need for dedicated ro-vibrationally resolved cross sections. By post-processing the model output, entire Fulcher spectra can be simulated. These spectra are benchmarked with measurements from an inductively coupled plasma discharge at a pressure between 1.1–10 Pa and a RF power of 700 W. The model results agree very well with the experiment both in relative shape and in absolute value. A non-ro-vibrationally resolved, purely electronically resolved collisional radiative model for molecular hydrogen (including further states and reaction channels) is applied to investigate the validity of the corona approximation for the benchmark plasmas and the relevance of possible process extensions of the corona model. Furthermore, the influence of collisional quenching, autoionization and predissociation is discussed.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

On the origin of the DIII-D L-H power threshold isotope effect

Abstract The increased low to high confinement mode (L to H-mode) power threshold P L H in DIII-D low collisionality hydrogen plasmas (compared to deuterium) is shown to result from lower impurity (carbon) content, consistent with reduced (mass-dependent) physical and chemical sputtering of graphite. Trapped gyro-Landau fluid (TGLF) quasilinear calculations and local non-linear gyrokinetic CGYRO simulations confirm stabilization of ion temperature gradient (ITG) driven turbulence by increased carbon ion dilution as the most important isotope effect. In the plasma edge, electron non-adiabaticity is also predicted to contribute to the isotope dependence of thermal transport and P L H , however its effect is subdominant compared to changes from impurity isotopic behavior. This L-H power threshold reduction with increasing carbon content at low collisionality is in stark contrast to high collisionality results, where additional impurity content appears to increase the power necessary for H-mode access.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2008

Effects of Wall Cooling on Hypersonic Boundary Layer Receptivity Over a Cone

Effects of wall cooling on the receptivity process induced by the interaction of slow acoustic disturbances in the free-stream are numerically investigated for a boundary layer flow over a 5-degrees straight cone. The free-stream Mach number is 6.0 and the Reynolds number is 7.8x10(exp 6)/ft. Both the steady and unsteady solutions are obtained by solving the full Navier-Stokes equations using 5th-order accurate weighted essentially non-oscillatory (WENO) scheme for space discretization and using 3rd-order total variation diminishing (T VD) Runge-K utta scheme for time integration. Computations are performed for a cone with nose radius of 0.001 inch for adiabatic wall temperature (T(sub aw)), 0.75*T(sub aw), 0.5*T(sub aw), 0.40*T(sub aw), 0.30*T(sub aw), and 0.20*T(sub aw). Once the mean flow field is computed, disturbances are introduced at the upstream end of the computational domain. Generation of instability waves from leading edge region and receptivity of boundary layer to slow acoustic waves are investigated. Computations showed that wall cooling has strong stabilization effect on the first mode disturbances as was observed in the experiments. T ransition location moved to upstream when wall cooling was applied It is also found that the boundary layer is much more receptive to fast acoustic wave (by almost a factor of 50). When simulations performed using the same forcing frequency growth of the second mode disturbances are delayed with wall cooling and they attained values two times higher than that of adiabatic case. In 0.20*T(sub aw) case the transition Reynolds number is doubled compared to adiabatic conditions. The receptivity coefficient for adiabatic wall case (804 R) is 1.5225 and for highly cooled cones (241, and 161 R); they are in the order of 10(exp -3).

Kara, K.↗