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DOE OSTI2021

The Impact of Micro Porous Layer on Liquid Water Evolution inside PEMFC using Lattice Boltzmann Method

Proton exchange membrane fuel cells (PEMFCs) require a gas diffusion layer to aid in fuel transport to the catalyst sites. A microporous layer (MPL) is often added to the GDL to improve liquid saturation inside gas diffusion media. In this work, the lattice Boltzmann method was applied to four GDL samples with the addition of an MPL. Three injection orientations were used to study liquid evolution through the samples. Each orientation used four different injection pressures, ranging from 5,000 Pa to 8,000 Pa. Saturation data for GDL samples with and without an MPL were compared. Results showed that when adding an MPL, liquid tends to distribute laterally under the MPL until pressure is reached to allow liquid to travel through the cracks of the MPL surface and into the GDL geometry. A more uniform saturation distribution across the sample is seen when comparing both types of GDLs. The outcomes of this work will help research that requires knowledge of the internal liquid transport through gas diffusion media for PEMFC application.

Sepe, M.↗

DOE OSTI2020

A statistical model for the product energy distribution in reactions leading to prompt dissociation

Direct dynamics calculations have been performed for three reactions: C 3 H 8 + H → i-C 3 H 7 + H 2 , C 3 H 8 + H → n-C 3 H 7 + H 2 , and C 2 H 3 + O 2 → HCO + CH 2 O. The fraction of the population for the radical products that promptly dissociates is computed. Here the results for C 3 H 8 + H are qualitatively similar to previous results for C 3 H 8 + OH, but the new results exhibit a slightly higher branching fraction for prompt dissociation products, owing to the fact that a greater fraction of the internal energy in the transition state ends up in the radical. For C 2 H 3 + O 2 → HCO + CH 2 O, the fraction of HCO that promptly dissociates is in excess of 99%. Consequently, the main product for C 2 H 3 + O 2 at lower temperatures should be written as H + CO + CH 2 O and not HCO + CH 2 O. These results are then compared with four previous systems: CH 2 O + H → HCO + H 2 , CH 2 O + OH → HCO + H 2 O, C 3 H 8 + OH → i-C 3 H 7 + H 2 O, and C 3 H 8 + OH → n-C 3 H 7 + H 2 O. Based upon these seven system, several statistical models are presented. The goal of these statistical models is to predict the fraction of the transition state energy that ends up in the rovibrationally excited radical. On average, these statistical models provide an excellent prediction of product energy distribution. Consequently, these models can be used instead of costly trajectory simulations for predicting prompt radical dissociation for larger species.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

General kinetic ion-induced electron emission model for metallic walls applied to biased Z-pinch electrodes

A kinetic ion-induced electron emission (IIEE) model for general applications is developed to obtain the emitted electron energy spectrum for a distribution of ion impacts on a metallic surface. We assume an ionization cascade mechanism and use empirical models for the ion and electron stopping powers. The emission spectrum and the secondary electron yield (SEY) are validated for a variety of materials. The IIEE model is used to study the effect of IIEE on the plasma-material interactions of Z-pinch electrodes. Un-magnetized Boltzmann-Poisson simulations are performed for a Z-pinch plasma doubly bounded by two biased copper electrodes with and without IIEE at bias potentials from 0 to 9 kV. At the anode, the SEY decreases from 0 to 1 kV, but then increases at higher bias potentials. At the cathode, the SEY is much larger due to higher energy ion bombardment and grows with bias potential. As the bias potential increases, the emitted cathode electrons are accelerated to higher energies into the domain, collisionally heating the plasma. Above 1 kV, the heating is strong enough to increase the plasma potential. Despite SEY greater than 1, only a classical sheath forms as opposed to a space-charge limited or inverse sheath due to the emitted electron flux not reaching the space charge current saturation limits. Furthermore, the current in the emissionless cases saturates to a value lower than experiment. With IIEE, the current does not saturate and continues to increase with the 4 kV case, matching most closely with the experiment.

Carbon based materials↗

DOE OSTI2022

Gaussian Mixture Model Solvers for the Boltzmann Equation

This report documents our experience constructing a numerical method for the collisional Boltzmann equation that is capable of accurately capturing the collisionless through strongly collisional limits. We explore three different functional representations and present a detailed account of a numerical method based on a spatially dependent Gaussian mixture model (GMM). The Kullback-Leibler divergence is used as a closeness measure and various expectation maximization (EM) solution algorithms are implemented to find a compact representation in velocity space for distribution functions that exhibit significant non-Maxwellian character. We discuss issues that appear with this representation over a range of Knudsen numbers for a prototypical test problem and demonstrate that the strongly collisional limit recovers a solution to Euler's equations. Looking forward, this approach is broadly applicable to the non-relativistic and relativistic collisional Vlasov equations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1997

Generalized Kinetic Description of Steady-State Collisionless Plasmas

We present a general solution to the collisionless Boltzmann (Vlasov) equation for a free-flowing plasma along a magnetic field line using Liouville's theorem, allowing for an arbitrary potential structure including non-monotonicities. The constraints of the existing collisionless kinetic transport models are explored, and the need for a more general approach to the problem of self- consistent potential energy calculations is described. Then a technique that handles an arbitrary potential energy distribution along the field line is presented and discussed. For precipitation of magnetospherically trapped hot plasma, this model yields moment calculations that vary by up to a factor of two for various potential energy structures with the same total potential drop. The differences are much greater for the high-latitude outflow scenario, giving order of magnitude variations depending on the shape of the potential energy distribution.

Khazanov, G. V.↗

NASA NTRS1986

Stoichiometric disturbances in compound semiconductors due to ion implantation

A method is developed to calculate the depth distribution of the local stoichiometric disturbance (SD) resulting from ion implantation in binary-compound substrates. The calculation includes first-order recoils considering projected range straggle of projectiles and recoils and lateral straggle of recoils. The method uses tabulated final-range statistics to infer the projectile range distributions at intermediate energies. This approach greatly simplifies the calculation with little compromise on accuracy as compared to existing procedures. As an illustration, the SD profile is calculated for implantation of boron, silicon, and aluminum in silicon carbide. The results for the latter case suggest that the SD may be responsible for otherwise unexplained distortions in the annealed aluminum profile. A comparison with calculations by other investigators using the Boltzmann transport equation shows good agreement.

Avila, R. E.↗

NASA NTRS1983

The composition, propagation and acceleration of energetic solar particles - A review of United States research 1979-1982

The present review has the objective to cover major developments in American research related to solar energetic particles, both observational and theoretical, taking into account the period from late 1978 to late 1982. It is pointed out that particular progress has been made in the area of solar energetic particle composition with respect to elemental, isotopic, and the distribution of charge states. This progress is primarily the result of improved instrumentation available at a time of higher solar activity. An important aspect of solar particle studies is to understand the propagation of particles from the vicinity of the sun through interplanetary space to wherever the observing instruments are located. Almost all mathematical models for the transport of solar cosmic rays are derived in some sense from the same general Boltzmann or Vlasov equations. Attention is also given to advances related to an understanding of coronal propagation, and acceleration and injection processes.

Mcguire, R. E.↗

NASA NTRSDate not supplied

Aeroacoustic Computations of a Generic Low Boom Concept in Landing Configuration: Part 1 - Aerodynamic Simulations

Computational results are presented for a 15%-scale, full-span, generic low-boom concept aircraft model simulated as installed in the NASA Langley Research Center 14- by 22-Foot Subsonic Tunnel and in free-air conditions. The simulations were conducted with the lattice Boltzmann solver PowerFLOW® to capture the time-accurate characteristics of the flow. The aerodynamic behavior of the aircraft was investigated with various combinations of flap and landing gear deployments. To replicate the flow speed used during tests of the model, a Mach number of approximately 0.20 was chosen while varying the angle of attack through a limited range. Analyses were performed on local flow quantities, global forces, as well as flow distributions between configurations. Aerodynamic quantities were shown to be sensitive to mesh resolution levels, especially with flap and landing gear systems retracted. When comparing wind tunnel to free-air simulations, the aerodynamic quantities sampled were found to be in good agreement, suggesting that tunnel blockage and model support effects did not adversely impact the aerodynamic behavior of the model during the wind tunnel test. The results of this study improve our understanding of the highly complex, vortical flow generated by configurations with swept, low aspect-ratio wings at speeds encountered during landing operations.

low boom↗

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↗

DOE OSTI2025

Relaxation time approximation for a multispecies relativistic gas

We generalize a recent prescription for the relaxation time approximation for the relativistic Boltzmann equation for systems with multiple particle species at finite temperature. This is performed by adding counter-terms to the traditional Anderson-Witting ansatz for each particle species. Our approach allows for the use of momentum-dependent relaxation times and the obedience of local conservation laws regardless of the definition of the local equilibrium state. As an application, we derive the first order Chapman-Enskog corrections to the equilibrium distribution and display results for the hadron-resonance gas. We also demonstrate that our collision term ansatz obeys the second law of thermodynamics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2023

Autonomous Fracture Conductivity Using Expandable Proppants in Enhanced Geothermal Systems

Summary Early thermal breakthrough in enhanced geothermal systems (EGS) due to the presence of preferential flow channels is a major challenge that endangers efficient and economic heat extraction in such systems. Previous studies mainly focused on adjusting circulation rates of the working fluid, which still leaves significant amounts of untapped heat behind. Currently, there is a lack of technologies for altering flow distribution within the fracture network to achieve uniform heat sweeping in the reservoir. This work presents a novel concept for making proppants to autonomously control fracture conductivity based on the surrounding temperature. Here, proppants with negative thermal expansion coefficients have demonstrated the capability for appropriate fracture conductivity adjustment as a function of temperature to achieve uniform flow across the fracture network. Particle-particle interactions governing such functions are explicitly modeled, and then the Lattice Boltzmann methods (LBM) is used to determine the potential impact of closure stress and temperature changes on the permeability of the proposed proppant packs. Microscale analyses are further used to determine the required material properties to achieve a certain improvement in the permeability of the proppant pack. Our analyses show an enhancement in permeability and the associated fracture conductivity by half of their initial values. Field-scale analysis further confirms the effectiveness of the proposed concept as 31.4% more heat can be extracted from EGS over 50 years of production when the proposed proppants are used. Such novel proppants may effectively delay thermal breakthrough, sweep heat from larger rock volumes, and elongate the life span of the EGS project.

Engineering↗

NASA NTRS1973

Energy partitioning of gaseous ions in an electric field.

The partitioning of ion energy among thermal energy, drift energy, and random-field energy is studied by solution of the Boltzmann equation. An expansion in powers of the square of the electric field strength is obtained by Kihara's method. Numerical calculations for several ion-neutral force laws show that Wannier's constant mean-free-time model gives a reasonable first approximation. The formal extension to multicomponent mixtures is also given. The matrix elements obtained are tabulated, and can be used to study the field dependence of other moments of the ion-distribution function.

Hahn, H.-S.↗

NASA NTRS1990

The generalized diffusion-convection equation

Starting from the Boltzmann equation, a transport equation is derived for energetic particles in a moving magnetized plasma in which the scattering centers that keep the particles quasi-isotropic are moving with a velocity that is not necessarily the same as that of the plasma. The scattering is characterized by three very loose constraints: (1) there is a rest frame for each scatterer in which the particles scatter elastically; (2) in this frame the scattering will not disturb an isotropic distribution; and (3) the momentum transfer in an average collision may be described by a tensor operating on the particles original momentum. Since the strength of the scattering is not specified, the derivation should be as valid for plasma microturbulence as for hard-sphere scattering. The results show clearly which phenomena are responsible for tying the particles to the plasma in the transport equation.

Jones, Frank C.↗

NASA NTRS1993

The telegraph equation in charged particle transport

We present a new derivation of the telegraph equation which modifies its coefficients. First, an infinite order partial differential equation is obtained for the velocity space solid angle-averaged phase-space distribution of particles which underwent at least a few collisions. It is shown that, in the lowest order asymptotic expansion, this equation simplifies to the well-known diffusion equation. The second-order asymptotic expansion for isotropic small-angle scattering results in a modified telegraph equation with a signal propagation speed of v(5/11) exp 1/2 instead of the usual v/3 exp 1/2. Our derivation of a modified telegraph equation follows from an expansion of the Boltzmann equation in the relevant smallness parameters and not from a truncation of an eigenfunction expansion. This equation is consistent with causality. It is shown that, under steady state conditions in a convecting plasma, the telegraph equation may be regarded as a diffusion equation with a modified transport coefficient, which describes a combination of diffusion and cosmic-ray inertia.

Gombosi, T. I.↗

DOE OSTI2021

Structure Formation Limits on Axion-Like Dark Matter

We derive structure formation limits on dark matter (DM) composed of keV-scale axion-like particles (ALPs), produced via freeze-in through the interactions with photons and Standard Model (SM) fermions. We employ Lyman-alpha (Ly-α) forest data sets as well as the observed number of Milky Way (MW) subhalos. We compare results obtained using Maxwell-Boltzmann and quantum statistics for describing the SM bath. It should be emphasized that the presence of logarithmic divergences complicates the calculation of the production rate, which can not be parameterized with a simple power law behaviour. The obtained results, in combination with X-ray bounds, exclude the possibility for a photophilic “frozen-in” ALP DM with mass below ~ 19. For the photophobic ALP scenario, in which DM couples primarily to SM fermions, the ALP DM distribution function is peaked at somewhat lower momentum and hence for such realization we find weaker limits on DM mass. Future facilities, such as the upcoming Vera C. Rubin observatory, will provide measurements with which the current bounds can be significantly improved to ~ 80.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS1985

Calculation of recoil implantation profiles using known range statistics

A method has been developed to calculate the depth distribution of recoil atoms that result from ion implantation onto a substrate covered with a thin surface layer. The calculation includes first order recoils considering projected range straggles, and lateral straggles of recoils but neglecting lateral straggles of projectiles. Projectile range distributions at intermediate energies in the surface layer are deduced from look-up tables of known range statistics. A great saving of computing time and human effort is thus attained in comparison with existing procedures. The method is used to calculate recoil profiles of oxygen from implantation of arsenic through SiO2 and of nitrogen from implantation of phosphorus through Si3N4 films on silicon. The calculated recoil profiles are in good agreement with results obtained by other investigators using the Boltzmann transport equation and they also compare very well with available experimental results in the literature. The deviation between calculated and experimental results is discussed in relation to lateral straggles. From this discussion, a range of surface layer thickness for which the method applies is recommended.

Fung, C. D.↗

NASA NTRS1998

Neutron yields from 435 MeV/nucleon Nb stopping in Nb and 272 MeV/nucleon Nb stopping in Nb and Al

Neutron fluences were measured from 435 MeV/nucleon Nb ions stopping in a Nb target and 272 MeV/nucleon Nb ions stopping in targets of Nb and Al for neutrons above 20 MeV and at laboratory angles between 3 degrees and 80 degrees. The resultant spectra were integrated over angles to produce neutron energy distributions and over energy to produce neutron angular distributions. The total neutron yields for each system were obtained by integrating over the angular distributions. The angular distributions from all three systems are peaked forward, and the energy distributions from all three systems show an appreciable yield of neutrons with velocities greater than the beam velocity. Comparison of the total neutron yields from the two Nb + Nb systems suggests that the average neutron multiplicity decreases with decreasing projectile energy. Comparison of the total yields from the two 272 MeV/nucleon systems suggests that the total yields show the same dependence on projectile and target mass number as do total inclusive neutron cross sections. The data are compared with Boltzmann-Uehling-Uhlenbeck model calculations.

NASA Discipline Radiation Health↗

DOE OSTI2022

Freeze-in, glaciation, and UV sensitivity from light mediators

Dark matter (DM) freeze-in through a light mediator is an appealing model with excellent detection prospects at current and future experiments. Light mediator freeze-in is UV-insensitive insofar as most DM is produced at late times, and thus the DM abundance does not depend on the unknown early evolution of our universe. However the final DM yield retains a dependence on the initial DM population, which is usually assumed to be exactly zero. We point out that in models with light mediators, the final DM yield will also depend on the initial conditions assumed for the light mediator population. We describe a class of scenarios we call “glaciation” where DM freezing in from the SM encounters a pre-existing thermal bath of mediators, and study the dependence of the final DM yield on the initial temperature of this dark radiation bath. To compute DM scattering rates in this cosmology, we derive for the first time an exact integral expression for the Boltzmann collision term describing interactions between two species at different temperatures. We quantify the dependence of the DM yield on the initial dark temperature and find that it can be sizeable in regions near the traditional (zero initial abundance) freeze-in curve. We generalize the freeze-in curve to a glaciation band, which can extend as much as an order of magnitude below the traditional freeze-in direct detection target, and point out that the DM phase space distribution as well as the yield can be strongly dependent on initial conditions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗