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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
NASA NTRS1976

Nondiffusive propagation of cosmic rays in the solar system and in extragalactic radio sources

If charged particles are scattered by random magnetic fields while they propagate along the diverging lines of force of a spatially inhomogeneous guiding field, the diffusive mode of transport, which occurs when adiabatic focusing is weak compared to scattering, gives way to novel coherent modes when focusing becomes dominant. This paper begins with a nonmathematical discussion of the higher-order transport phenomena that underlie these modes, and goes on to explore some astrophysical implications of their existence. In an interplanetary context, one of the new modes, the supercoherent mode, corresponds exactly to the 'scatter-free' propagation of kilovolt solar-flare electrons. Moreover, quasi-diffusive propagation in the presence of moderately strong focusing offers an explanation of several poorly understood aspects of solar cosmic-ray events. On a much larger scale, focused transport provides an interpretation of many observed characteristics of extragalactic radio sources. In particular, their double structure is explained in terms of basic transport phenomena.

Earl, J. A.↗
DOE OSTI2020

Chiral Magnetic Effects in Nuclear Collisions

The interplay of quantum anomalies with strong magnetic fields and vorticity in chiral systems could lead to novel transport phenomena, such as the chiral magnetic effect (CME), the chiral magnetic wave (CMW), and the chiral vortical effect (CVE). In high-energy nuclear collisions, these chiral effects may survive the expansion of a quark–gluon plasma fireball and be detected in experiments. The experimental searches for the CME, the CMW, and the CVE have aroused extensive interest over the past couple of decades. The main goal of this article is to review the latest experimental progress in the search for these novel chiral transport phenomena at the Relativistic Heavy Ion Collider at Brookhaven National Laboratory and the Large Hadron Collider at CERN. Future programs to help reduce uncertainties and facilitate the interpretation of the data are also discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Predicting Fluid Flow Regime, Permeability, and Diffusivity in Mudrocks from Multiscale Pore Characterisation

In geoenergy applications, mudrocks prevent fluids to leak from temporary (H 2 , CH 4 ) or permanent (CO 2 , radioactive waste) storage/disposal sites and serve as a source and reservoir for unconventional oil and gas. Understanding transport properties integrated with dominant fluid flow mechanisms in mudrocks is essential to better predict the performance of mudrocks within these applications. In this study, small-angle neutron scattering (SANS) experiments were conducted on 71 samples from 13 different sets of mudrocks across the globe to capture the pore structure of nearly the full pore size spectrum (2 nm–5 μm). We develop fractal models to predict transport properties (permeability and diffusivity) based on the SANS-derived pore size distributions. The results indicate that transport phenomena in mudrocks are intrinsically pore size-dependent. Depending on hydrostatic pore pressures, transition flow develops in micropores, slip flow in meso- and macropores, and continuum flow in larger macropores. Fluid flow regimes progress towards larger pore sizes during reservoir depletion or smaller pore sizes during fluid storage, so when pressure is decreased or increased, respectively. Capturing the heterogeneity of mudrocks by considering fractal dimension and tortuosity fractal dimension for defined pore size ranges, fractal models integrate apparent permeability with slip flow, Darcy permeability with continuum flow, and gas diffusivity with diffusion flow in the matrix. This new model of pore size-dependent transport and integrated transport properties using fractal models yields a systematic approach that can also inform multiscale multi-physics models to better understand fluid flow and transport phenomena in mudrocks on the reservoir and basin scale.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Insights into the structure and dynamics of K + ions at the muscovite–water interface from machine learning potential simulations

The surfaces of many minerals are covered by naturally occurring cations that become partially hydrated and can be replaced by hydronium or other cations when the surface is exposed to water or an aqueous solution. These ion exchange processes are relevant to various chemical and transport phenomena, yet elucidating their microscopic details is challenging for both experiments and simulations. Here, in this work, we make a first step in this direction by investigating the behavior of the native K + ions at the interface between neat water and the muscovite mica (001) surface with ab-initio -based machine learning molecular dynamics and enhanced sampling simulations. Our results show that the desorption of the surface K + ions in pure ion-free water has a significant free energy barrier irrespective of their local surface arrangement. In contrast, facile K + diffusion between mica’s ditrigonal cavities characterized by different Al/Si orderings is observed. This behavior suggests that the K + ions may favor a dynamic disordered surface arrangement rather than complete desorption when exposed to deionized water.

Ab-initio molecular dynamics↗
DOE OSTI2021

Conducting thermal energy to the membrane/water interface for the enhanced desalination of hypersaline brines using membrane distillation

Membrane distillation (MD) is a membrane-based thermal desalination process capable of treating hypersaline brines. Standard MD systems rely on preheating the feed to drive the desalination process. However, relying on the feed to carry thermal energy is limited by a decline of the thermal driving force as the water moves across the membrane, and temperature polarization. In contrast, supplying heat directly into the feed channel, either through the membrane or other channel surfaces, has the potential of minimizing temperature polarization, increasing single-pass water recoveries, and decreasing the number of heat exchangers in the system. When solar thermal energy can be utilized, particularly if the solar heat is optimally delivered to enhance water evaporation and process performance, MD processes can potentially be improved in terms of energy efficiency, environmental sustainability, or operating costs. Here we describe an MD process using layered composite membranes that include a high-thermal-conductivity layer for supplying heat directly to the membrane-water interface and the flow channel. Here, the MD system showed stable performance with water flux up to 9 L/m 2 /hr, and salt rejection >99.9% over hours of desalinating hypersaline feed (100 g/L NaCl). In addition to bench-scale system, we developed a computational fluid dynamics model that successfully described the transport phenomena in the system.

42 ENGINEERING↗
DOE OSTI2022

Dynamics and Transport in Strongly-Anisotropic Quantum Magnets (Final Report)

This DOE Award has evolved from a set of projects centered on the thermal transport phenomena in quantum magnets to the broader effort in the theory of dynamical properties of complex magnets, with the focus on their enigmatic ground states, disorder-induced phenomena, and novel spectroscopic and transport effects in them. Most recent emphasis of the research under the umbrella of this Award has been on the rare-earth- and transition-metal-based strongly-anisotropic magnets, the effort that has utilized a significant experience of our group in the studies of excitations, transport, and disorder in these new materials. The studies performed in our group have advanced basic understanding of fundamental physical properties of a diverse group of materials and yielded predictions of new phenomena in them. The research under this Award has targeted the problems that are at the forefront of the modern condensed matter physics and has also addressed the need for the theoretical understanding of experiments. Our work has influenced experiments conducted at the national and international facilities and provided an impact on the DOE basic energy science missions and areas of thrust in new electronic materials, energy transport, neutron- and X-ray scattering science, and in nanoscale science.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1999

Modeling of Macroscopic/Microscopic Transport and Growth Phenomena in Zeolite Crystal Solutions Under Microgravity Conditions

Crystals grown from liquid solutions have important industrial applications. Zeolites, for instance, a class of crystalline aluminosilicate materials, form the backbone of the chemical process industry worldwide, as they are used as adsorbents and catalysts. Many of the phenomena associated with crystal growth processes are not well understood due to complex microscopic and macroscopic interactions. Microgravity could help elucidate these phenomena and allow the control of defect locations, concentration, as well as size of crystals. Microgravity in an orbiting spacecraft could help isolate the possible effects of natural convection (which affects defect formation) and minimize sedimentation. In addition, crystals will stay essentially suspended in the nutrient pool under a diffusion-limited growth condition. This is expected to promote larger crystals by allowing a longer residence time in a high-concentration nutrient field. Among other factors, the crystal size distribution depends on the nucleation rate and crystallization. These two are also related to the "gel" polymerization/depolymerization rate. Macroscopic bulk mass and flow transport and especially gravity, force the crystals down to the bottom of the reactor, thus forming a sedimentation layer. In this layer, the growth rate of the crystals slows down as crystals compete for a limited amount of nutrients. The macroscopic transport phenomena under certain conditions can, however, enhance the nutrient supply and therefore, accelerate crystal growth. Several zeolite experiments have been performed in space with mixed results. The results from our laboratory have indicated an enhancement in size of 30 to 70 percent compared to the best ground based controls, and a reduction of lattice defects in many of the space grown crystals. Such experiments are difficult to interpret, and cannot be easily used to derive empirical or other laws since many physical parameters are simultaneously involved in the process. At the same time, however, there is increased urgency to develop such an understanding in order to more accurately quantify the process. In order to better understand the results obtained from our prior space experiments, and design future experiments, a detailed fluid dynamic model simulating the crystal growth mechanism is required. This will not only add to the fundamental knowledge on the crystallization of zeolites, but also be useful in predicting the limits of size and growth of these important industrial materials. Our objective is to develop macro/microscopic theoretical and computational models to study the effect of transport phenomena in the growth of crystals grown in solutions. Our effort has concentrated so far in the development of separate macroscopic and microscopic models. The major highlights of our accomplishments are described.

Gatsonis, Nikos A.↗
DOE OSTI2022

Mesoscopic finite-size effects of unconventional electron transport in PdCoO 2

A wide range of unconventional transport phenomena has recently been observed in single-crystal delafossite metals. Here, we present a theoretical framework to elucidate electron transport using a combination of first-principles calculations and numerical modeling of the anisotropic Boltzmann transport equation. Using PdCoO 2 as a model system, we study different microscopic electron and phonon scattering mechanisms and establish the mean free path hierarchy of quasiparticles at different temperatures. We treat the anisotropic Fermi surface explicitly to numerically obtain experimentally-accessible transport observables, which bridge between the “diffusive,” “ballistic,” and “hydrodynamic” transport regime limits. Further, we illustrate that the distinction between the “quasiballistic” and “quasihydrodynamic” regimes is challenging and often needs to be quantitative in nature. From first-principles calculations, we populate the resulting transport regime plots and demonstrate how the Fermi surface orientation adds complexity to the observed transport signatures in micrometer-scale devices. Our work provides key insights into microscopic interaction mechanisms on open hexagonal Fermi surfaces and establishes their connection to the macroscopic electron transport in finite-size channels.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Charge transport in topological graphene nanoribbons and nanoribbon heterostructures

Although it is generally accepted that structural parameters like width, shape, and edge structure crucially affect the electronic characteristics of graphene nanoribbons (GNRs), the exact relationship between geometry and charge transport remains largely unexplored. Here, in this paper, we present in situ through-transport measurements of various topological GNRs and GNR heterostructures by lifting the ribbon with the tip of a scanning tunneling microscope. At the same time, we develop a comprehensive transport model that enables us to understand various features, such as obscuring of localized states in through transport, the effect of topology on transport, as well as negative differential conductance in heterostructures with localized electronic modes. The combined experimental and theoretical efforts described in this paper serve to elucidate general charge transport phenomena in GNRs and GNR heterostructures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Anomaly-induced edge currents in hydrodynamics with parity anomaly

Here in this paper, we discuss relativistic hydrodynamics for a massless Dirac fermion in (2 + 1) dimensions, which has the parity anomaly—a global ’t Hooft anomaly between U(1) and parity symmetries. We investigate how hydrodynamics implements the party anomaly, particularly focusing on the transport phenomena at the boundary. Based on the parity anomaly matching and the second law of local thermodynamics, we find U(1) and entropy currents localized at the boundary, as well as the bulk anomalous current with vanishing divergence. These edge currents are similar to the ( 1 + 1)-dimensional chiral transports, but the coefficients are given by half of theirs. We also generalize our discussion to more general anomalies among multiple U(1) symmetries and single $\mathbb{Z}_2$ symmetry.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Diameter-dependent multiple proton jumps dictate hydronium and hydroxide transport in carbon nanotubes

Nanofluidic channels impose extreme confinement on water, giving rise to unusual transport phenomena of the liquid. However, how the transport of hydroxide and hydronium ions is influenced by such confinement is still not fully understood. This study employs machine learning-accelerated simulations, based on the SCAN density functional, to investigate proton transfer dynamics in CNTs of varying diameters (0.8 nm to 2.8 nm). The extreme confinement of water inside a 0.8 nm CNT not only enhances the probability of multiple consecutive proton jumps, but also reverses the relative diffusion coefficient of hydronium and hydroxide ions in bulk water. In CNTs with diameters larger than 0.8 nm, hydronium diffuses slightly faster than in bulk water, whereas hydroxide diffusion slows because of its localization near CNT walls, hindering multiple proton jumps. This work highlights the significant impact of nanoscale confinement on proton transfer dynamics, with implications for designing nanoscale systems with controlled proton transport.

Chemistry↗
DOE OSTI2022

A Review of Computational Capabilities and Requirements in High-Resolution Simulation of Nonferrous Pyrometallurgical Furnaces

We report that tremendous progress has been made over the last several decades in improving the pyrometallurgical processing routes of nonferrous metals, such as aluminum, copper, and lead. Advances in the numerical modeling of pyrometallurgical processes has aided in these improvements by providing a better understanding of the complex transport phenomena occurring in modern furnaces. However, there is a need for a comprehensive discussion of the numerical modeling of a primary and a secondary nonferrous pyrometallurgical furnaces. This review provides such a discussion by surveying recent attempts at capturing the physico-chemical phenomena occurring within these furnaces, including gas-phase combustion, melting/smelting, and multiphase heat- and mass-transfer with the molten phases. This work then identifies a complete set of approaches for simulating these types of furnaces and provides recommendations for applying high-resolution numerical tools towards full-furnace simulation. By identifying gaps in the current state of the art, this review offers suggestions for future developments in commercial codebases, outlining the path to fulfilling the promise of CFD-enabled pyrometallurgy.

36 MATERIALS SCIENCE↗
NASA NTRS1985

Vapor Growth of Alloy-Type Semiconductor Crystals

The present effort is part of a continuing research program directed towards the investigation of basic vapor transport phenomena and of crystal growth properties of electronic materials. The primary purpose of ground-based studies is the development and definition of optimum experimental parameters for flight experiments. The ground-based effort includes the investigation of gravity-driven convection effects on mass transport rates and on crystal morphology for different orientations of the density gradient with respect to the gravity vector, and as a function of pressure and of temperature. In addition to the experimental tasks, theoretical efforts involve the quantitative thermodynamic analysis of the systems under investigation, the computation of fluid dynamic parameters, and the consideration of other possible effects on fluid flow under vertical, stabilizing and microgravity conditions. The specific experiments to be performed in a microgravity environment include the investigation of vapor transport and crystal growth phenomena of the GeSe-Xenon system and of the mass flux and growth of bulk and layer-type crystals of Hg sub (1-x) Cd sub x Te using HgI as a transport agent.

Wiedemeier, H.↗
NASA NTRS1982

Transport equations for multicomponent anisotropic space plasmas - A review

An attempt is made to present a unified approach to the study of transport phenomena in multicomponent anisotropic space plasmas. In particular, a system of generalized transport equations is presented that can be applied to widely different plasma flow conditions. The generalized transport equations can describe subsonic and supersonic flows, collision-dominated and collisionless flows, plasma flows in rapidly changing magnetic field configurations, multicomponent plasma flows with large temperature differences between the interacting species, and plasma flows that contain anisotropic temperature distributions. In addition, if Maxwell's equations of electricity and magnetism are added to the system of transport equations, they can be used to model electrostatic shocks, double layers, and magnetic merging processes. These transport equations also contain terms which act to regulate both the heat flow and temperature anisotropy, processes which appear to be operating in the solar wind.

Barakat, A. R.↗
NASA NTRS1991

Modeling of InP metalorganic chemical vapor deposition

The growth of InP by metalorganic chemical vapor deposition (MOCVD) in a horizontal reactor is being modeled with a commercially available computational fluid dynamics modeling code. The mathematical treatment of the MOCVD process has four primary areas of concern: 1) transport phenomena, 2) chemistry, 3) boundary conditions, and 4) numerical solution methods. The transport processes involved in CVD are described by conservation of total mass, momentum, energy, and atomic species. Momentum conservation is described by a generalized form of the Navier-Stokes equation for a Newtonian fluid and laminar flow. The effect of Soret diffusion on the transport of particular chemical species and on the predicted deposition rate is examined. Both gas-phase and surface chemical reactions are employed in the model. Boundary conditions are specified at the inlet and walls of the reactor for temperature, fluid flow and chemical species. The coupled set of equations described above is solved by a finite difference method over a nonuniform rectilinear grid in both two and three dimensions. The results of the 2-D computational model is presented for gravity levels of zero- and one-g. The predicted growth rates at one-g are compared to measured growth rates on fused silica substrates.

Black, Linda R.↗
DOE OSTI2023

MFiX: Fractional-Step Method Implementation

A comprehensive, multiphase computational fluid dynamics (CFD) simulation solves several coupled transport equations including continuity, momentum, species, and energy. Chemical reactions further couple these equations through heats of reaction and rates of formation of products and rates of destruction of reactants. A fractional-step method separates changes attributed to chemical reactions from transport phenomena like convection and diffusion. When the governing equations are split into the transport and reacting components, efficient and independent methodologies can be exploited to solve the different systems. Specifically, discretization of field variable transport equations results in large, sparse matrices which are loosely coupled. These systems are solved in succession using iterative techniques that take advantage of the matrix structure. In contrast, chemical reactions tightly couple field variables locally within the domain (e.g., within a single computational cell) resulting in low dimensional but dense, nonlinear systems that are better solved using direct integration techniques.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Nanoparticle Tracking to Probe Transport in Porous Media

From the granular and fractured subsurface environment to highly engineered polymer membranes used in pharmaceutical purification, porous materials are ubiquitous in nature and industrial applications. In particular, porous media are used extensively in processes including water treatment, pharmaceutical sterilization, food/beverage processing and heterogeneous catalysis, where hindered mass transport is either essential to the process or a necessary, but undesirable limitation. Unfortunately, there are currently no universal models capable of predicting mass transport based on a description of the porous material because real porous materials are complex, and because many coupled dynamic mechanisms (e.g. adsorption, steric effects, hydrodynamic effects, electrostatic interactions, etc.) give rise to the observed macroscopic transport phenomena. While classical techniques, like nuclear magnetic resonance and dynamic light scattering, provide useful information about mass transport in porous media at the ensemble level, they provide limited insight into the microscopic mechanisms that give rise to complex phenomena such as anomalous diffusion, hindered pore-space accessibility, and unexpected retention under flow, among many others. To address this issue, we have developed refractive index matching imaging systems, combined with single-particle tracking methods, allowing the direct visualization of single particle motion within a variety of porous materials. Here, we summarize our recent efforts to advance the understanding of nanoparticle transport in porous media using single-particle tracking methods in both fundamental and applied scenarios. First, we describe the basic principles for two-dimensional and three-dimensional single-particle tracking in porous materials. Then, we describe concrete examples of nanoparticle transport in porous materials from two perspectives: (1) understanding fundamental elementary particle transport processes in porous media, including pore accessibility and cavity escape, which limit transport in porous media; (2) facilitating applications in industrial processes, e.g. by understanding the mechanisms of particle fouling and remobilization in filtration membranes. Finally, we provide an outlook of opportunities associated with investigating other types of mass transport in confined environments using single-particle tracking methods, including electrophoretic and self-propelled motion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗