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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
NASA NTRS2000

Some Thermodynamic Considerations on the Physical and Quantum Nature of Space and Time

It is suggested that the Planck h = m(sub k)c Lambda(sub k) and the Boltzmann k = m(sub k)c nu(sub k)Constants have stochastic foundation. It is further suggested that a body of fluid at equilibrium is composed of a spectrum of molecular clusters (energy levels) the size of which are governed by the Maxwell-Boltzmann distribution function. Brownian motions are attributed to equilibrium between suspensions and molecular clusters. Atomic (molecular) transition between different size atomic- (molecular-) clusters (energy levels) is shown to result in emission/absorption of energy in accordance with Bohr's theory of atomic spectra. Physical space is identified as a tachyonic fluid that is Dirac's stochastic ether or de Broglie's hidden thermostat. Compressibility of physical space, in accordance with Planck's compressible ether, is shown to result in the Lorentz-Fitzgerald contraction, thus providing a causal explanation of relativistic effect in accordance with the perceptions of Poincare and Lorentz. The invariant Schrodinger equation is derived from the invariant Bernoulli equation for incompressible potential flow. Following Heisenberg a temporal uncertainty relation is introduced as Delta(nu(sub Beta)) Delta(Rho(sub Beta)) > = k.

Sohrab, Siavash H.↗
NASA NTRS1988

Charged-particle transport in one dimension

A numerical solution to high-energy charged-particle transport is found by evaluation of the integral equations obtained by inverting the Boltzmann differential operator. An algorithm has been written for either continuous or discrete spectra at the boundary, which allows efficient and accurate evaluation of this rather complicated problem. Present results are compared with analytic solutions based on the perturbation theory.

NASA Discipline Radiation Health↗
DOE OSTI2021

Origin of the background absorption in carbon nanotubes: Phonon-assisted excitonic continuum

Excitonic effects in 1D semiconductors can be qualitatively different from those in higher dimensions. In particular, the Sommerfeld factor, the ratio of the above-band-edge excitonic continuum absorption to free electron-hole pair generation, has been shown to be less than 1 (suppressed) in 1D systems while it is larger than 1 (enhanced) in 2D and 3D systems. Strong continuum suppression indeed exists in semiconducting single-wall carbon nanotubes, a prototypical 1D semiconductor. However, absorption spectra for carbon nanotubes are typically fit with a combination of Lorentzians and a polynomial background baseline with little physical meaning. We performed absorption measurements in aligned single-chirality (6,5) carbon nanotube films. The obtained spectra were fit with our theoretical model obtained by solving the Boltzmann scattering equation involving fifty-nine different types of transitions among three different types of quasiparticles. Specifically, we took into account microscopic interactions between photons, phonons, and excitons, including their dispersions, which unambiguously demonstrated that the background absorption is due to phonon-assisted transitions from the semiconductor vacuum to finite-momentum continuum states of excitons. The excellent agreement we obtained between experiment and theory suggests that our numerical technique can be seamlessly extended to compute strongly out-of-equilibrium many-body dynamics and time-resolved spectra in low-dimensional materials.

36 MATERIALS SCIENCE↗
DOE OSTI2023

DFT-Based Calculation of Molecular Hyperpolarizability and SFG Intensity of Symmetric and Asymmetric Stretch Modes of Alkyl Groups

Vibrational sum frequency generation (SFG) spectroscopy has been extensively used for obtaining structural information of molecular functional groups at two-dimensional (2D) interfaces buried in the gas or liquid medium. Although the SFG experiment can be done elegantly, interpreting the measured intensity in terms of molecular orientation with respect to the lab coordinate is quite complicated. One of the main reasons is the difficulty of determining the hyperpolarizability tensors of even simple molecules that govern their SFG responses. The single-bond polarizability derivative (SBPD) model has been proposed to estimate the relative magnitude of SFG-active hyperpolarizability by assuming that the perturbation associated to each vibration is negligible. In this study, density functional theory (DFT) was used to calculate the polarizability and dipole derivative tensors of the CH 3 stretch mode of CH 3 I, CH 3 CH 2 I, CH 3 OH, CH 3 CH 2 OH. Then, the hyperpolarizability tensors of symmetric and asymmetric vibration modes were calculated considering the Boltzmann distribution of representative conformers, which allowed theoretical calculation of their SFG intensities at all polarization combinations as a function of the tilt angle of the CH 3 group with respect to the surface normal direction. Then the ratios of the calculated SFG intensities for the CH 3 peaks used in experimental studies for the CH 3 tilt angle determination were compared. This comparison clearly showed the effect of vibrational coupling among neighboring functional groups. As a result, this study presents new parameters that can be used in determining the average tilt angle of the CH 3 group at the 2D interface with SFG measurements as well as limitations of the method.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1986

Kinetic theory based new upwind methods for inviscid compressible flows

Two new upwind methods called the Kinetic Numerical Method (KNM) and the Kinetic Flux Vector Splitting (KFVS) method for the solution of the Euler equations have been presented. Both of these methods can be regarded as some suitable moments of an upwind scheme for the solution of the Boltzmann equation provided the distribution function is Maxwellian. This moment-method strategy leads to a unification of the Riemann approach and the pseudo-particle approach used earlier in the development of upwind methods for the Euler equations. A very important aspect of the moment-method strategy is that the new upwind methods satisfy the entropy condition because of the Boltzmann H-Theorem and suggest a possible way of extending the Total Variation Diminishing (TVD) principle within the framework of the H-Theorem. The ability of these methods in obtaining accurate wiggle-free solution is demonstrated by applying them to two test problems.

Deshpande, S. M.↗
NASA NTRS1991

Spectroscopic investigations of microwave generated plasmas

The study deals with the plasma behavior as applied to spacecraft propulsion from the perspective of obtaining better design and modeling capabilities. The general theory of spectroscopy is reviewed, and existing methods for converting emission-line intensities into such quantities as temperatures and densities are outlined. Attention is focused on the single-atomic-line and two-line radiance ratio methods, atomic Boltzmann plot, and species concentration. Electronic temperatures for a helium plasma are determined as a function of pressure and a gas-flow rate using these methods, and the concentrations of ions and electrons are predicted from the Saha-Eggert equations using the sets of temperatures obtained as a function of the gas-flow rate. It is observed that the atomic Boltzmann method produces more reliable results for the electronic temperature, while the results obtained from the single-line method reflect the electron temperatures accurately.

Hawley, Martin C.↗
DOE OSTI2023

Semi-classical Kinetic Theory for Massive Spin-half Fermions with Leading-order Spin Effects

We consider the quantum kinetic-theory description for interacting massive spin-half fermions using the Wigner function formalism. We derive a general kinetic theory description assuming that the spin effects appear at the classical and quantum level. To track the effect of such different contributions we use the semi-classical expansion method to obtain the generalized dynamical equations including spin, analogous to classical Boltzmann equation. This approach can be used to obtain a collision kernel involving local as well as non-local collisions among the microscopic constituent of the system and eventually, a framework of spin hydrodynamics ensuring the conservation of the energy-momentum tensor and total angular momentum tensor.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Quantum kinetics of anomalous and nonlinear Hall effects in topological semimetals

Highlights: • Linear and photogalvanic anomalous Hall responses are systematically derived. • Extrinsic mechanisms of AHE include Gaussian, diffractive, hybrid skew scattering. • Diagrammatic calculations are matched to semiclassical picture of AHE. • The Pancharatnam phase of multifold fermions determines the skew scattering amplitude. • Photon-induced interband scattering are accompanied by coordinate shifts. We present a systematic microscopic derivation of the semiclassical Boltzmann equation for band structures with the finite Berry curvature based on Keldysh technique of nonequilibrium systems. In the analysis, an AC electrical driving field is kept up to quadratic order, and both cases of small and large frequencies corresponding to intra- and interband transitions are considered. In particular, this formulation is suitable for the study of nonlinear Hall effect and photogalvanic phenomena. The role of impurity scattering is carefully addressed. Specifically, in addition to previously studied side-jump and skew-scattering processes, quantum interference diffractive contributions are now explicitly incorporated within the developed framework. This theory is applied to multifold fermions in topological semimetals, for which the generic formula for the skew scattering rate from the Pancharatnam phase is obtained along with the corresponding anomalous Hall conductivity.

36 MATERIALS SCIENCE↗
NASA NTRS1984

Broadening of the Interplanetary Helium Cone Structure Due to Elastic Collisions of LISM Helium Atoms with Solar Wind Ions

Neutral interstellar particles penetrating into the heliosphere, besides being subject there to specific loss processes, suffer elastic collisions with KeV-solar wind ions. The momentum transfer to the neutrals connected with these collisions leads to a loss of angular momentum with respect to the Sun and to a fractional compensation of the effective solar gravity. The dynamical particle trajectories hence are changed into non-Keplerians leading to density and temperature distributions differing from those calculated in the past. This is found from a solution of the Boltzmann equation that linearizes the effect of this additional force. It is shown that the HeI-584A resonance glow of the heliospheric helium cone lead to substantially lower interstellar helium temperatures if re-interpreted on the basis of this revised theory. These temperatures now seem to be in accordance with the derived temperatures for interstellar hydrogen.

Fahr, H. J.↗
DOE OSTI2021

Quarkonium semiclassical transport in quark-gluon plasma: factorization and quantum correction

We study quarkonium transport in the quark-gluon plasma by using the potential nonrelativistic QCD (pNRQCD) effective field theory and the framework of open quantum systems. We argue that the coupling between quarkonium and the thermal bath is weak using separation of scales, so the initial density matrix of the total system factorizes and the time evolution of the subsystem is Markovian. We derive the semiclassical Boltzmann equation for quarkonium by applying a Wigner transform to the Lindblad equation and carrying out a semiclassical expansion. We resum relevant interactions to all orders in the coupling constant at leading power of the nonrelativistic and multipole expansions. The derivation is valid for both weakly coupled and strongly coupled quark-gluon plasmas. We find reaction rates in the transport equation factorize into a quarkonium dipole transition function and a chromoelectric gluon distribution function. For the differential reaction rate, the definition of the momentum dependent chromoelectric gluon distribution function involves staple-shaped Wilson lines. For the inclusive reaction rate, the Wilson lines collapse into a straight line along the real time axis and the distribution becomes momentum independent. The relation between the two Wilson lines is analogous to the relation between the Wilson lines appearing in the gluon parton distribution function (PDF) and the gluon transverse momentum dependent parton distribution function (TMDPDF). The centrality dependence of the quarkonium nuclear modification factor measured by experiments probes the momentum independent distribution while the transverse momentum dependence and measurements of the azimuthal angular anisotropy may be able to probe the momentum dependent one. We discuss one way to indirectly constrain the quarkonium in-medium real potential by using the factorization formula and lattice calculations. The leading quantum correction to the semiclassical transport equation of quarkonium is also worked out. The study can be easily generalized to quarkonium transport in cold nuclear matter, which is relevant for quarkonium production in eA collisions in the future Electron-Ion Collider.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1974

Acoustical theory of turbulence

Fluid functions are expanded in a series of functions constituting a complete and orthogonal system of wave solutions of the linearized Navier-Stokes system. The motion of characteristic waves is described by Hamiltonian equations of ray acoustics. Amplitude of the waves is described with the aid of nonlinear interaction terms. The distribution functions (squares of amplitudes) satisfy Boltzmann-type equations and completely describe the mean turbulence properties.

Kentzer, C. P.↗
NASA NTRS1983

Theory of molecular formation by radiative association in interstellar clouds

A theory of molecular formation by radiative association is presented which is consistent with angular momentum being conserved during the encounter and which incorporates explicitly the long-range attraction between the reactants. It is pointed out that the activated complex would not have a Boltzmann energy distribution should the rotational and kinetic temperatures of the reactants differ, and it is shown how allowance for this may be made. Account is taken of the inaccessibility of a considerable fraction of the nuclear spin states of the complex. Methods are given for treating the effect which the finiteness of the dissociation frequency may have on the association rate. Calculations on some reactions of interest are performed. A very simple semiempirical formula for the rate coefficient for radiative association is also given.

Bates, D. R.↗
NASA NTRS1973

Kinetic theory analysis of solar wind interaction with planetary objects

A purely kinetic treatment is proposed for the interaction of the solar wind with any small planetary object. Small refers to those cases where the solar wind proton's thermal gyroradius is arbitrarily taken to be greater than 0.1 radius of the object under investigation. The 'object' may possibly include an ionosphere or magnetosphere. The collisionless Boltzmann equation, neglecting the magnetic field, is used to calculate steady-state profiles of density and velocity around the obstacle. A low density plasma void in the umbral region and a compression in the penumbral region are clearly found. The present technique, despite its neglect of the interplanetary magnetic field, is proposed as an alternative zeroth order approach to the continuum, local magnetic anomaly, and guiding center approaches used by others for the particular case of moon. Some recent, potentially relevant, observations on and in front of the moon are discussed.

Wu, S. T.↗
NASA NTRS1989

Kinetic theory model for the flow of a simple gas from a two-dimensional nozzle

A system of nonlinear integral equations equivalent to the Krook kinetic equation for the steady state is the mathematical basis used to develop a computer code to model the flowfields for low-thrust two-dimensional nozzles. The method of characteristics was used to solve numerically by an iteration process the approximated Boltzmann equation for the number density, temperature, and velocity profiles of a simple gas as it exhausts into a vacuum. Results predict backscatter and show the effect of the inside wall boundary layer on the flowfields external to the nozzle.

Riley, B. R.↗
DOE OSTI2021

Non-Boltzmann Effects in Chain Branching and Pathway Branching for Diethyl Ether Oxidation

Low-temperature (LT) engine applications have several potential benefits, including reduced emissions and increased efficiency. Attaining these benefits requires accurate kinetic modeling of LT chain branching, which depends heavily on ketohydroperoxide (KHP) decomposition. For diethyl ether (DEE), a promising biofuel, current estimates of the KHP decomposition rate constant are largely based on empirical fits to data. In this study, we investigate the most important KHP isomer in DEE LT oxidation by applying variable reaction coordinate transition state theory to the main pathway for KHP decomposition: OO bond fission to produce •OH and a keto-alkoxy radical, •OQ'O. We also use ab initio kinetics methods to investigate the decomposition of •OQ'O, where we find dominant branching to acetic acid, with the remaining flux going to CH 3 C(O)OCHO. Additionally, new time-resolved measurements of DEE and acetic acid concentrations during LT (450–600 K) DEE oxidation are obtained in a laser photolysis flow reactor coupled with multiplexed photoionization mass spectrometry. These new experimental data, along with jet-stirred reactor data in the literature, are compared with the predictions of a recent DEE mechanism (Tran et al. Proc. Comb. Inst. 2019, 37, 511-519) that was modified with the newly calculated ab initio rate constants for KHP and •OQ'O decomposition. The predictions of the modified mechanism are quite poor when compared to the experimental data; this is primarily due to the new KHP ⇌ •OQ'O + •OH rate constant, which is 1–2 orders of magnitude slower than empirical values employed in recent mechanisms. To reconcile the new KHP rate constant and the experimental data, we explore and quantify the possible role of non-Boltzmann (nB) reaction sequences. The nB reactions have a substantial effect on both the overall mechanism reactivity and the •OQ'O branching to acetic acid. We also provide guidance on the proper implementation of nB reactions in kinetic mechanisms.

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

Magnetic-Confinement Fusion—Plasma Theory: Tokamak Magnetohydrodynamic Equilibrium and Stability

Magnetohydrodynamics (MHD) provides a useful model to describe the crucial plasma macroscopic equilibrium and stability behaviors in toroidal tokamak devices by considering the plasma as a conducting fluid interacting with a surrounding confining electromagnetic field. MHD is the most basic plasma model, incorporating most large-scale phenomena, including plasma equilibrium and all major instabilities. MHD equations are obtained by taking moments of the Boltzmann equations for different plasma species. They provide a set of comprehensive physics constrains to compute and optimize the equilibrium plasma shape and pressure and current profiles that are critical to its stability and performance. In the ideal case, the equations have special properties that lead to efficient numerical calculation schemes, the most important of which is the ideal MHD energy principle for linear stability against small departures from equilibrium. In a tokamak plasma, equilibrium pressure is mostly destabilizing for MHD modes, whereas equilibrium current is also often a major driving force. Plasma resistivity creates new freedom for a MHD instability to grow, but there are also cases where the plasma resistivity plays a stabilizing role. Equilibrium toroidal flow and/or flow shear can affect MHD instabilities. Principal MHD instabilities include the internal kink mode, sawtooth, fishbone, external kink, resistive wall mode, resistive interchange, tearing and neoclassical tearing modes (NTMs), locked modes, toroidal Alfven eigenmodes (TAEs), and edge localized modes (ELMs). Fast-growing MHD instabilities can lead to an abrupt plasma disruption and termination that can potentially damage the device plasma facing components (PFCs) and in-vessel structures. Furthermore, an important MHD application is to develop robust techniques to mitigate and control MHD instabilities.

Dispersive pellet injection↗
DOE OSTI2021

Oxidation-enhanced thermoelectric efficiency in a two-dimensional phosphorene oxide

We performed density functional theory calculations to investigate the thermoelectric properties of phosphorene oxide (PO) expected to form by spontaneous oxidation of phosphorene. Since thermoelectric features by nature arise from the consequences of the electron-phonon interaction, we computed the phonon-mediated electron relaxation time, which was fed into the semiclassical Boltzmann transport equation to be solved for various thermoelectric-related quantities. It was found that PO exhibits superior thermoelectric performance compared with its pristine counterpart, which has been proposed to be a candidate for the use of future thermoelectric applications. We revealed that spontaneous oxidation of phosphorene leads to a significant enhancement in the thermoelectric properties of n-doped phosphorene oxide, which is attributed to the considerable reduction of lattice thermal conductivity albeit a small decrease in electrical conductivity. Our results suggest that controlling oxidation may be utilized to improve thermoelectric performance in nanostructures, and PO can be a promising candidate for low-dimensional thermoelectric devices.

36 MATERIALS SCIENCE↗
NASA NTRS1991

Kinetic theory model for the flow of a simple gas from a three-dimensional axisymmetric nozzle

A system of nonlinear integral equations equivalent to the Krook kinetic equations for the steady state is the mathematical basis used to develop a computer code to model the flowfields for low-thrust three-dimensional axisymmetric nozzles. The method of characteristics is used to solve numerically by an iteration process the approximated Boltzmann equation for the number density, temperature, and velocity profiles of a simple gas as it expands into a vacuum. Results predict backscatter and show the effect of the nozzle wall boundary layer on the external flowfields.

Riley, B. R.↗