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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 1,585 records · Page 88
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

An energy decomposition analysis for second-order Møller–Plesset perturbation theory based on absolutely localized molecular orbitals

An energy decomposition analysis (EDA) of intermolecular interactions is proposed for second-order Møller–Plesset perturbation theory (MP2) based on absolutely localized molecular orbitals (ALMOs), as an extension to a previous ALMO-based EDA for self-consistent field methods. It decomposes the canonical MP2 binding energy by dividing the double excitations that contribute to the MP2 wave function into classes based on how the excitations involve different molecules. The MP2 contribution to the binding energy is decomposed into four components: frozen interaction, polarization, charge transfer, and dispersion. Charge transfer is defined by excitations that change the number of electrons on a molecule, dispersion by intermolecular excitations that do not transfer charge, and polarization and frozen interactions by intra-molecular excitations. The final two are separated by evaluations of the frozen, isolated wave functions in the presence of the other molecules, with adjustments for orbital response. Unlike previous EDAs for electron correlation methods, this one includes components for the electrostatics, which is vital as adjustment to the electrostatic behavior of the system is in some cases the dominant effect of the treatment of electron correlation. The proposed EDA is then applied to a variety of different systems to demonstrate that all proposed components behave correctly. This includes systems with one molecule and an external electric perturbation to test the separation between polarization and frozen interactions and various bimolecular systems in the equilibrium range and beyond to test the rest of the EDA. We find that it performs well on these tests. We then apply the EDA to a halogen bonded system to investigate the nature of the halogen bond.

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

Enhanced collisionless laser absorption in strongly magnetized plasmas

We report that strongly magnetizing a plasma adds a range of waves that do not exist in unmagnetized plasmas and enlarges the laser-plasma interaction (LPI) landscape. In this paper, we use particle-in-cell simulations to investigate strongly magnetized LPI in one dimension under conditions relevant for magneto-inertial fusion experiments, focusing on a regime where the electron-cyclotron frequency is greater than the plasma frequency and the magnetic field is at an oblique angle with respect to the wave vectors. We show that when electron-cyclotron-like hybrid wave frequency is about half the laser frequency, the laser light resonantly decays to magnetized plasma waves via primary and secondary instabilities with large growth rates. These distinct magnetic-field-controlled instabilities, which we collectively call two-magnon decays, are analogous to two-plasmon decays in unmagnetized plasmas. Since additional phase mixing mechanisms are introduced by the oblique magnetic field, collisionless damping of large-amplitude magnetized waves substantially broadens the electron distribution function, especially along the direction of the magnetic field. During this process, energy is transferred efficiently from the laser to plasma waves and then to electrons, leading to a large overall absorptivity when strong resonances are present. The enhanced laser energy absorption may explain hotter-than-expected temperatures observed in magnetized laser implosion experiments and may also be exploited to develop more efficient laser-driven x-ray sources.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2012

Self consistent radio-frequency wave propagation and peripheral direct current plasma biasing: Simplified three dimensional non-linear treatment in the 'wide sheath' asymptotic regime

A minimal two-field fluid approach is followed to describe the radio-frequency (RF) wave propagation in the bounded scrape-off layer plasma of magnetic fusion devices self-consistently with direct current (DC) biasing of this plasma. The RF and DC parts are coupled by non-linear RF and DC sheath boundary conditions at both ends of open magnetic field lines. The physical model is studied within a simplified framework featuring slow wave (SW) only and lateral walls normal to the straight confinement magnetic field. The possibility is however kept to excite the system by any realistic 2D RF field map imposed at the outer boundary of the simulation domain. The self-consistent RF + DC system is solved explicitly in the asymptotic limit when the width of the sheaths gets very large, for several configurations of the RF excitation and of the target plasma. In the case of 3D parallelepipedic geometry, semi-analytical results are proposed in terms of asymptotic waveguide eigenmodes that can easily be implemented numerically. The validity of the asymptotic treatment is discussed and is illustrated by numerical tests against a quantitative criterion expressed from the simulation parameters. Iterative improvement of the solution from the asymptotic result is also outlined. Throughout the resolution, key physical properties of the solution are presented. The radial penetration of the RF sheath voltages along lateral walls at both ends of the open magnetic field lines can be far deeper than the skin depth characteristic of the SW evanescence. This is interpreted in terms of sheath-plasma wave excitation. Therefore, the proper choice of the inner boundary location is discussed as well as the appropriate boundary conditions to apply there. The asymptotic scaling of various quantities with the amplitude of the input RF excitation is established.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2012

COSMIC-RAY STREAMING FROM SUPERNOVA REMNANTS AND GAMMA-RAY EMISSION FROM NEARBY MOLECULAR CLOUDS

High-energy gamma-ray emission has been detected recently from supernova remnants (SNRs) and their surroundings. The existence of molecular clouds near some of the SNRs suggests that the gamma rays originate predominantly from p-p interactions with cosmic rays (CRs) accelerated at a closeby SNR shock wave. Here we investigate the acceleration of CRs and the gamma-ray production in the cloud self-consistently by taking into account the interactions of the streaming instability and the background turbulence both at the shock front and in the ensuing propagation to the clouds. We focus on the later evolution of SNRs, when the conventional treatment of the streaming instability is valid but the magnetic field is enhanced due to Bell's current instability and/or the dynamo generation of magnetic field in the precursor region. We calculate the time dependence of the maximum energy of the accelerated particles. This result is then used to determine the diffusive flux of the runaway particles escaping the shock region, from which we obtain the gamma spectrum consistent with observations. Finally, we check the self-consistency of our results by comparing the required level of diffusion with the level of the streaming instability attainable in the presence of turbulence damping. The energy range of CRs subject to the streaming instability is able to produce the observed energy spectrum of gamma rays.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Non-premixed counterflow methane flames in DC/AC/NS electric fields

The response of counterflow diffusion flames to sub-breakdown DC and AC electric fields, as well as their superposition with ns pulse discharge waveforms, is studied in the plane-to-plane electrode geometry. Sub-breakdown DC and low-frequency AC electric fields cause the flame displacement toward the grounded electrode, in the direction of the applied field, indicating that the body force on the positive ions exceeds that on the electrons and negative ions. As the AC frequency increases, the flame response becomes less pronounced, due to the reduction of the electrohydrodynamic (EHD) body force impulse over the AC half-period. The electric field in the electrode gap is determined by ps Electric Field Induced Second Harmonic (E-FISH) generation, with absolute calibration using sub-breakdown ns pulses overlapped with the measured electric field waveform. The results show that the electric field distribution across the flame in the current saturation regime follows the Laplacian field. This indicates that the space charge density in the gap is too low to distort the applied DC or AC field, consistent with the kinetic modeling predictions. Combining a nanosecond pulse discharge with a sub-breakdown DC field generates a diffuse plasma across the entire gap. Time-resolved and spatially resolved measurements of the electric field in the discharge indicate the ionization wave propagation between the electrodes. The present results do not exhibit a detectable flame displacement enhancement by ns discharge pulses combined with a sub-breakdown field, observed previously. Kinetic modeling calculations show that the absence of this effect in the plane-to-plane geometry is due to the rapid plasma self-shielding. This indicates that alternative electrode geometries limiting the self-shielding would be more effective for the plasma / electric field enhanced flameholding and flame stabilization applications.

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

Alfvén wave propagation through a moderate-amplitude transverse inhomogeneity in a magnetized plasma

Parallel propagation of a plane Alfvén wave in a moderate-amplitude Gaussian-shaped transverse inhomogeneity is studied numerically using a fluid model retaining low-frequency kinetic effects. It is shown that in such a situation, common in the solar wind where elongated pressure-balanced structures are frequently observed, phase mixing competes with wave focusing, in contrast with coronal loops or auroral regions where sharp gradients present at the edges of the inhomogeneities make phase mixing dominant. Some understanding about this competition is provided by a model based on an envelope formalism. Depending on the magnitude of the Alfvén wavelength and of the inhomogeneity transverse scale relative to the ion inertial length, various regimes can develop, ranging from the formation of localized gradients when phase mixing dominates to the development of an intense magnetic filament when focusing is stronger, with a different efficiency for the generation of magnetosonic and kinetic Alfvén waves. Electron parallel heating and parallel electric field generation are also briefly discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Shear reflectivity compensation in full-waveform inversion using least-squares reverse-time migration

SUMMARY The computational cost of elastic-waveform inversion is too high for inverting PP reflections, while using acoustic full-waveform inversion (FWI) is inaccurate because it does not depend on the shear modulus/velocity/impedance that affects elastic PP wavefield amplitudes. To solve this problem, we develop a waveform inversion method that uses acoustic least-squares reverse-time migration (LSRTM) to compensate the shear reflectivity for acoustic FWI. Our method is based on the quasi-elastic-wave equation developed by Chapman et al. (2014). The quasi-elastic-wave equation uses a linearized acoustic-wave equation with shear modulus μ as a virtual source to correct the acoustic PP wavefield amplitudes toward elastic ones. Our waveform inversion method inverts for elastic parameters by minimizing the L2 norm of the difference between recorded and predicted PP reflections modelled using the quasi-elastic-wave equation. Numerical tests on synthetic and field data show that our method can properly handle the amplitudes of elastic PP reflections and provides an accurate estimate of the P- and S-wave velocities/impedances and, in some cases, the density. The method does not need the computationally expensive numerical solution to the elastic-wave equation. It also gives a better estimate of elastic parameters than a pure LSRTM method for elastic PP reflections.

Feng, Zongcai↗
DOE OSTI2014

Spiral actin-polymerization waves can generate amoeboidal cell crawling

Amoeboidal cell crawling on solid substrates is characterized by protrusions that seemingly appear randomly along the cell periphery and drive the cell forward. For many cell types, it is known that the protrusions result from polymerization of the actin cytoskeleton. However, little is known about how the formation of protrusions is triggered and whether the appearance of subsequent protrusions is coordinated. Recently, the spontaneous formation of actin-polymerization waves was observed. These waves have been proposed to orchestrate the cytoskeletal dynamics during cell crawling. Here, we study the impact of cytoskeletal polymerization waves on cell migration using a phase-field approach. In addition to directionally moving cells, we find states reminiscent of amoeboidal cell crawling. In this framework, new protrusions are seen to emerge from a nucleation process, generating spiral actin waves in the cell interior. Nucleation of new spirals does not require noise, but occurs in a state that is apparently displaying spatio-temporal chaos.

actin-polymerization waves↗
DOE OSTI2017

Constraints on the production of primordial magnetic seeds in pre-big bang cosmology

We study the amplification of the electromagnetic fluctuations, and the production of 'seeds' for the cosmic magnetic fields, in a class of string cosmology models whose scalar and tensor perturbations reproduce current observations and satisfy known phenomenological constraints. We find that the condition of efficient seeds production can be satisfied and compatible with all constraints only in a restricted region of parameter space, but we show that such a region has significant intersections with the portions of parameter space where the produced background of relic gravitational waves is strong enough to be detectable by aLIGO/Virgo and/or by eLISA.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Drift turbulence, particle transport, and anomalous dissipation at the reconnecting magnetopause

Here, using fully kinetic 3D simulations, the reconnection dynamics of asymmetric current sheets are examined at the Earth's magnetopause. The plasma parameters are selected to model MMS magnetopause diffusion region crossings with guide fields of 0.1, 0.4, and 1 of the reconnecting magnetosheath field. In each case, strong drift-wave fluctuations are observed in the lower-hybrid frequency range at the steep density gradient across the magnetospheric separatrix. These fluctuations give rise to cross-field electron particle transport. In addition, this turbulent mixing leads to significantly enhanced electron parallel heating in comparison to 2D simulations. We study three different methods of quantifying the anomalous dissipation produced by the drift fluctuations, based on spatial averaging, temporal averaging, and temporal averaging followed by integrating along magnetic field lines. A comparison of different methods reveals complications in identifying and measuring the anomalous dissipation. Nevertheless, the anomalous dissipation from short wavelength drift fluctuations appears weak for each case, and the reconnection rates observed in 3D are nearly the same as in 2D models. Finally, the 3D simulations feature a number of interesting new features that are consistent with recent MMS observations, including cold beams of magnetosheath electrons that penetrate into the hotter magnetospheric inflow, the related observation of decreasing temperature in regions of increasing total density, and an effective turbulent diffusion coefficient that agrees with predictions from quasi-linear theory.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Astrophysical black holes in screened modified gravity

Chameleon, environmentally dependent dilaton, and symmetron gravity are three models of modified gravity in which the effects of the additional scalar degree of freedom are screened in dense environments. They have been extensively studied in laboratory, cosmological, and astrophysical contexts. In this paper, we present a preliminary investigation into whether additional constraints can be provided by studying these scalar fields around black holes. By looking at the properties of a static, spherically symmetric black hole, we find that the presence of a non-uniform matter distribution induces a non-constant scalar profile in chameleon and dilaton, but not necessarily symmetron gravity. An order of magnitude estimate shows that the effects of these profiles on in-falling test particles will be sub-leading compared to gravitational waves and hence observationally challenging to detect.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Observation of spectral composition and polarization of sub-terahertz emission from dense plasma during relativistic electron beam–plasma interaction

The paper presents results of measurements of sub-terahertz electromagnetic emission from magnetized plasma during injection of a powerful relativistic electron beam of microsecond duration in plasma with the density of 3 × 10{sup 14 }cm{sup −3}. It was found that the spectrum of the radiation concentrated in three distinct regions with high level of spectral power density. The first region is located near f{sub 1} = 100 GHz; the second one is in the vicinity of 190 GHz, and the third region is in the frequency interval f{sub 3} = 280–340 GHz. Polarization vectors of the emission in the first and third regions (f{sub 1} and f{sub 3}) are directed mainly perpendicular to the magnetic field in the plasma. At the same time, the polarization of the radiation in the vicinity of f{sub 2} = 190 GHz is parallel to the magnetic field. The most likely mechanism of electromagnetic wave generation in the frequency regions f{sub 1} and f{sub 2} is the linear conversion of the plasma oscillations into the electromagnetic waves on strong gradients of the plasma density. The third region is situated in the vicinity of second harmonic of electron plasma frequency, and we explain this emission by the coalescence of the upper-hybrid oscillations at high level turbulence in plasma.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Third Quantization and Emergence of the Quasiclassical Wave Function of the Universe

Quantized solutions of the Wheeler–DeWitt (WDW) equation describing a closed Friedmann–Robertson–Walker universe with a Λ term and a set of massless scalar fields are studied. It is shown that when Λ≪1 units and the standard in-vacuum state is considered, the wave function of the universe Ψ behaves as a random quasiclassical field at rather large a, namely, 1≪a≪e{sup (2/(3Λ))} [1].

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Accurate barrier heights using diffusion Monte Carlo

Fixed node diffusion Monte Carlo (DMC) has been performed on a test set of forward and reverse barrier heights for 19 non-hydrogen-transfer reactions, and the nodal error has been assessed. The DMC results are robust to changes in the nodal surface, as assessed by using different mean-field techniques to generate single determinant wave functions. Using these single determinant nodal surfaces, DMC results in errors of 1.5(1) kcal/mol on barrier heights. Using the large data set of DMC energies, we attempted to find good descriptors of the fixed node error in this study. It does not correlate with a number of descriptors including change in density but does show some correlation with the gap between the highest occupied and lowest unoccupied orbital energies in the mean-field calculation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

On plasma rotation induced by waves in tokamaks

The momentum conservation for resonant wave-particle interactions, now proven rigorously and for general settings, is applied to explain in simple terms how tokamak plasma is spun up by the wave momentum perpendicular to the dc magnetic field. The perpendicular momentum is passed through resonant particles to the dc field and, giving rise to the radial electric field, is accumulated as a Poynting flux; the bulk plasma is then accelerated up to the electric drift velocity proportional to that flux, independently of collisions. The presence of this collisionless acceleration mechanism permits varying the ratio of the average kinetic momentum absorbed by the resonant-particle and bulk distributions depending on the orientation of the wave vector. Both toroidal and poloidal forces are calculated, and a fluid model is presented that yields the plasma velocity at equilibrium.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Penetration through slots in cylindrical cavities with cavity modes overlapping with the first slot resonance

In this work, we analyze the coupling into a slotted cylindrical cavity operating at fundamental cavity modal frequencies overlapping with the slot’s first resonance frequency through an unmatched formulation that accounts for the slot’s absorption and radiation processes. The model is validated through full-wave simulations and experimental data. We then couple the unmatched formulation to a perturbation theory model to investigate an absorber within the cavity to reduce the interior field strength, also validated with full-wave simulations and experiments. These models are pivotal to understanding the physical processes involved in the electromagnetic penetration through slots, and may constitute design tools to mitigate electromagnetic interference effects within cavities.

42 ENGINEERING↗
DOE OSTI2012

ENERGETIC PARTICLE DIFFUSION IN STRUCTURED TURBULENCE

In the full-orbit particle simulations of energetic particle transport in plasmas, the plasma turbulence is typically described as a homogeneous superposition of linear Fourier modes. The turbulence evolution is, however, typically a nonlinear process, and, particularly in the heliospheric context, the solar wind plasma is inhomogeneous due to the transient structures, as observed by remote and in situ measurements. In this work, we study the effects of the inhomogeneities on energetic particle transport by using spatially distributed, superposed turbulence envelopes. We find that the cross-field transport is significantly reduced, when compared to the results obtained with homogeneous turbulence. The reduction can reach an order of magnitude when the enveloping breaks the wave phase coherence along the mean magnetic field direction.

79 ASTRONOMY AND ASTROPHYSICS↗