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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Calculation of spin–orbit couplings using RASCI spinless one-particle density matrices: Theory and applications

Here we present the formalism and implementation for calculations of spin–orbit couplings (SOCs) using the Breit–Pauli Hamiltonian and non-relativistic wave functions described by the restricted active space configuration interaction (RASCI) method with general excitation operators of spin-conserving spin-flipping, ionizing, and electron-attaching types. The implementation is based on the application of the Wigner–Eckart theorem within the spin space, which enables the calculation of the entire SOC matrix based on the explicit calculation of just one transition between the two spin multiplets. Numeric results for a diverse set of atoms and molecules highlight the importance of a balanced treatment of correlation and adequate basis sets and illustrate the overall robust performance of RASCI SOCs. The new implementation is a useful addition to the methodological toolkit for studying spin-forbidden processes and molecular magnetism.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1973

Fundamental equations of a mixture of gas and small spherical solid particles from simple kinetic theory.

The fundamental equations of a mixture of a gas and pseudofluid of small spherical solid particles are derived from the Boltzmann equation of two-fluid theory. The distribution function of the gas molecules is defined in the same manner as in the ordinary kinetic theory of gases, but the distribution function for the solid particles is different from that of the gas molecules, because it is necessary to take into account the different size and physical properties of solid particles. In the proposed simple kinetic theory, two additional parameters are introduced: one is the radius of the spheres and the other is the instantaneous temperature of the solid particles in the distribution of the solid particles. The Boltzmann equation for each species of the mixture is formally written, and the transfer equations of these Boltzmann equations are derived and compared to the well-known fundamental equations of the mixture of a gas and small solid particles from continuum theory. The equations obtained reveal some insight into various terms in the fundamental equations. For instance, the partial pressure of the pseudofluid of solid particles is not negligible if the volume fraction of solid particles is not negligible as in the case of lunar ash flow.

Pai, S. I.↗
NASA NTRS1971

Test-particle method in kinetic theory of a plasma.

The introduction of a test particle into a system is considered. The system may be described by the Born-Bogoliubov-Green-Kirkwood-Yvon hierarchy. The field particles form a cloud which surrounds the test particle. The cloud is described by a conditional probability function which satisfies a certain equation. A generalization of the superposition principle reported by Rostoker (1964) to higher order correlation functions is discussed. Kinetic equations with the generalized Lenard-Balescu term are obtained, taking into account also diffusion by waves. The characteristics regarding the absorption or emission of waves by particles can be calculated.

Matsuda, K.↗
NASA NTRS1970

Higher-dimensional field theory

Microscopic particle mass spectra in six dimensional scalar, spinor and vector fields, noting cosmological implications and eight dimensional theory

Ahner, H. F.↗
NASA NTRS1986

Relativistic dispersion modifications to the cyclotron maser theory of planetary radio emissions

The effects of relativistic dispersion on the electron-cyclotron maser instability are investigated by linear theory, electromagnetic particle simulation, and quasilinear theory. When vsq/csq greater than or = omega pesq/Omega sq for the energetic electrons, the instability is localized just below k c/Omega e = 1, and the growth rate is strongly peaked for emission at 90 deg to the magnetic field. Saturation of the instability is due to perpendicular diffusion in momentum space, and the saturation level increases as omega pe/Omega e is decreased. Applications of the maser instability to the generation of the Earth's auroral kilometric radiation are discussed.

Pritchett, P. L.↗
NASA NTRS1986

Relativistic dispersion modifications to the cyclotron maser theory of planetary radio emissions

The effects of relativistic dispersion on the electron-cyclotron maser instability are investigated by means of linear theory, electromagnetic particle simulation, and quasilinear theory. Saturation of the instability is due to perpendicular diffusion in momentum space, and the saturation level increases as the plasma frequency/electron cyclotron ratio is decreased. Applications of the maser instability to the generation of the the earth's auroral kilometric radiation are discussed.

Pritchett, P. L.↗
NASA NTRS1980

Effect of solar radiation on a swarm of meteoric particles

The theory of the Poynting-Robertson effect is used to study the motion of meteors relative to a parent comet describing an undisturbed elliptical orbit. It is shown that any emitted particle proceeds to move retrogressively away from the comet to a certain maximum angular distance (as seen from the sun) depending on its sigma-s value, and then undergoes relative motion in the opposite forward direction. The time taken to reach this greatest elongation behind the comet is the same for all particles, and after twice this time the particles will have returned to zero angular displacement relative to the comet. For comet Encke the time for the elongation to return to zero is about 6600 y; for Halley it is about 200,000 y; for Temple-Tuttle (1965 IV) it is just over 100,000 y.

Lyttleton, R. A.↗
NASA NTRS2010

Dispersion of Sound in Dilute Suspensions with Nonlinear Particle Relaxation

The theory accounting for nonlinear particle relaxation (viscous and thermal) has been applied to the prediction of dispersion of sound in dilute suspensions. The results suggest that significant deviations exist for sound dispersion between the linear and nonlinear theories at large values of Omega(Tau)(sub d), where Omega is the circular frequency, and Tau(sub d) is the Stokesian particle relaxation time. It is revealed that the nonlinear effect on the dispersion coefficient due to viscous contribution is larger relative to that of thermal conduction

Kandula, Max↗
NASA NTRS1985

New theory of transport due to like-particle collisions

Cross-magnetic-field transport due to like-particle collisions is discussed for the parameter regime lambda sub D much greater than r sub L, where lambda sub D is the Debye length and r sub L is the characteristic Larmor radius of the colliding particles. A new theory based on collisionally produced E x B drifts predicts a particle flux which exceeds the flux predicted previously, by the factor (lambda sub D/r sub L)-squared much greater than 1.

Oneil, T. M.↗
NASA NTRS1991

Particle motion in the tail current sheet

Theory of particle motion in current sheets is reviewed. For small, approximately constant normal magnetic field, Bz, particles oscillate about the current sheet and 'live' within the sheet for one-half gyroperiod based on Bz. This lifetime replaces the mean collision time in the Lorentzian conductivity and thus gives rise to the concept of an inertial (or gyro-) conductivity. A substorm model by Coroniti utilizes this conductivity to allow reconnection to proceed without anomalous processes, due to wave-particle interactions. Chaotic particle orbits may at times be important to the dynamics, depending on parameters such as particle energy, current sheet thickness, and field line curvature. A current sheet model with neutral line predicts a ridge structure and asymmetries in the distribution function. Ion distributions near the plasma sheet boundary layer, during the CDAW 6 interval, are consistent with the model predictions. In recent studies by Mitchell et al. and Williams et al., the major current carriers during the growth phase of a substorm were found to be adiabatic electrons not more than 1 keV, but just before a current disruption event, the tail current was mainly carried by energetic ions undergoing current sheet oscillation.

Speiser, T. W.↗
DOE OSTI2020

Simulation of Particle-Material Interactions

This paper gives an overview of the particle transport theory essentials, the basics of particle-material interaction simulation, physical quantities needed to simulate particle transport and interactions in materials, Monte Carlo simulation flow, response of additive detectors, statistical weights and other techniques to minimize statistical errors. Effects in materials under irradiation, materials response related to component lifetime and performance are considered with a focus on high-energy and high-power accelerator applications. Implementation of simulation of particle-material interactions in the modern Monte Carlo codes along with the code s main features and results of recent benchmarking are described.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

Evaluation of two-particle properties within finite-temperature self-consistent one-particle Green’s function methods: Theory and application to GW and GF2

One-particle Green’s function methods can model molecular and solid spectra at zero or non-zero temperatures. One-particle Green’s functions directly provide electronic energies and one-particle properties, such as dipole moment. However, the evaluation of two-particle properties, such as $\langle$S 2 $\rangle$ and $\langle$N 2 $\rangle$, can be challenging because they require a solution of the computationally expensive Bethe–Salpeter equation to find two-particle Green’s functions. We demonstrate that the solution of the Bethe–Salpeter equation can be completely avoided. Applying the thermodynamic Hellmann–Feynman theorem to self-consistent one-particle Green’s function methods, we derive expressions for two-particle density matrices in a general case and provide explicit expressions for GF2 and GW methods. Such density matrices can be decomposed into an antisymmetrized product of correlated one-electron density matrices and the two-particle electronic cumulant of the density matrix. Cumulant expressions reveal a deviation from ensemble representability for GW, explaining its known deficiencies. We analyze the temperature dependence of $\langle$S 2 $\rangle$ and $\langle$N 2 $\rangle$ for a set of small closed-shell systems. Interestingly, both GF2 and GW show a non-zero spin contamination and a non-zero fluctuation of the number of particles for closed-shell systems at the zero-temperature limit.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2019

The Evolution of a Pitch-Angle "Bite-Out" Scattering Signature Caused by EMIC Wave Activity: A Case Study

Electromagnetic ion cyclotron (EMIC) waves are understood to be one of the dominant drivers of relativistic electron loss from Earth's radiation belts. Theory predicts that the associated gyroresonant wave‐particle interaction results in a distinct energy‐dependent “bite‐out” signature in the normalized flux distribution of electrons as they are scattered into the loss cone. We identify such signatures along with the responsible EMIC waves captured in situ by the Van Allen Probes on 15–16 February 2017. Using the cold plasma approximation, we predict the pitch‐angle cutoffs for the scattering signature for the captured EMIC wave and find it in good agreement with the observed electron bite‐out scattering signature. Employing the close conjunction between the Van Allen Probes and THEMIS during this time, we explore the temporal and spatial evolution of the scattering signature, as well as the surrounding wave activity, and find that the scattering signature formed during continued wave activity over a period less than a day. These results are consistent with wave‐particle interaction theory and support the hypothesis that EMIC waves are an important mechanism for rapid relativistic electron loss from the radiation belts.

Bingley, L.↗