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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 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Diffusion-Limited Kinetics in Reactive Systems

A proper representation of chemical kinetics is vital to understanding, modeling, and optimizing many important chemical processes. In liquid and surface phases, where diffusion is slow, the rate at which the reactants diffuse together limits the overall rate of many elementary reactions. Commonly, the textbook Smoluchowski theory is utilized to estimate effective rate coefficients in the liquid phase. On surfaces, modelers commonly resort to much more complex and expensive Kinetic Monte Carlo (KMC) simulations. Here, in this study, we extend the Smoluchowski model to allow the diffusing species to undergo chemical reactions and derive analytical formulas for the diffusion-limited rate coefficients for 3D, 2D, and 2D/3D interface cases. With these equations, we are able to demonstrate that when species react faster than they diffuse they can react orders of magnitude faster than predicted by Smoluchowski theory, through what we term “the reactive transport effect”. We validate the derived steady-state equations against particle Monte Carlo (PMC) simulations, KMC simulations, and non-steady-state solutions. Furthermore, using PMC and KMC simulations, we propose corrections that agree with all limits and the computed data for the 2D and 2D/3D interface steady-state equations, accounting for unique limitations in the associated derived equations. Additionally, we derive equations to handle couplings between diffusion-limited rate coefficients in reaction networks. We believe these equations should make it possible to run much more accurate mean-field simulations of liquids, surfaces, and liquid–surface interfaces accounting for diffusion limitations and the reactive transport effect.

Johnson, Matthew Sean↗
DOE OSTI2025

Phonon Olympics: Phonon property and lattice thermal conductivity benchmarking from open-source packages

Three widely used open-source packages for determining phonon properties and lattice thermal conductivities (ALAMODE, phono3py, and ShengBTE) are benchmarked by teams of expert users and the package developers. The phonons for Ge, RbBr, monolayer MoSe 2 , and AlN are modeled at zero temperature, and they scatter through three-phonon and phonon-isotope processes, with thermal conductivities obtained from the linearized Peierls–Boltzmann transport equation with input from density functional theory calculations. Over a wide range of temperatures, the thermal conductivities calculated by the teams fall within at most ±15% of their mean values for each of the four materials. The phonon frequencies, obtained from the harmonic force constants, do not show large differences between the calculations, indicating that the modal heat capacities and group velocities are not responsible for the thermal conductivity variations. It is the lifetimes associated with three-phonon scattering, obtained from the cubic force constants, that drive the variations. The many decisions required to calculate the cubic force constants (e.g., supercell size, atomic displacement, neighbor cutoff, and application of symmetries) make identification of the precise origin of the thermal conductivity variations challenging. The calculated thermal conductivities do not generally show agreement with experimental measurements, which is attributed to the limitations of the density functional theory calculations. Guidance for the development of best practices is provided, which will help to standardize protocols needed for building thermal conductivity databases. The results provide a baseline for future benchmarking of other packages and more advanced calculations.

McGaughey, Alan J. H. [Carnegie Mellon Univ., Pitt↗
DOE OSTI2021

Excited-state potentials for modelling dense plasmas from first principles

The modelling of dense plasmas using finite-temperature density functional theory has proven very successful in determining transport properties and the equation of state of systems where quantum many-body effects and correlations play a key role in their structure. Here we show how excited-state projector augmented- wave potentials can be used to extend these calculations to explicitly model core-hole states, allowing for the calculation of the electronic structure of a range of integer charge configurations embedded in a dense plasma environment. Our excited-state potentials show good agreement with all-electron calculations at finite-temperatures, motivating their use as an efficient approach in modelling from first principles both the structure of strongly-coupled non-equilibrium plasmas and their interaction with intense X-rays.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Striped electron fluid on (111) KTaO 3

A recent study has revealed that the low carrier density electron gas (2DEG) induced at the interface of EuO and (111) KTaO 3 exhibits a broken symmetry phase with a strong in-plane anisotropy of the resistivity. We present a minimal tight-binding model of this (111) 2DEG, including the large spin-orbit coupling from the Ta ions, which reveals a hexagonal Fermi surface with a highly enhanced 2k F electronic susceptibility. We argue that repulsive electronic interactions, together with a ferromagnetic EuO substrate, favor a magnetic stripe instability leading to a partially gapped Fermi surface. Such a stripe state, or its vestigial nematicity, could explain the observed transport anisotropy. We propose a k · p theory for the low energy j = 3/2 states, which captures the key results from our tight-binding study, and further reveals the intertwined dipolar and octupolar modulations underlying this magnetic stripe order. We conclude by speculating on the relation of this stripe order to the superconductivity seen in this material.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Anisotropy, frustration, and saddle point in the twisted kagome compound ErPdPb

The kagome lattice, with its inherent geometric frustration, provides a rich platform for exploring intriguing magnetic phenomena and topological electronic structures. In reduced-symmetry structures, such as twisted kagome systems involving rare earth elements, additional anisotropy can arise, enabling intriguing properties including spin-ice states, magnetocaloric effects, noncollinear magnetic ordering, and the anomalous Hall effect. Here, we report the synthesis of single crystals of ErPdPb, which features a twisted kagome lattice net of Er atoms within the hexagonal ZrNiAl-type structure, and we investigate its magnetic, electronic, and thermal properties. The material exhibits a highly anisotropic, correlated magnetic state below 2.7 K, as evidenced by magnetic, transport, and heat capacity measurements. Density functional theory (DFT) calculations indicate strong easy-axis anisotropy, consistent with experiment and crystal-field expectations, as well as quasi-one-dimensional bands and a spin-split saddle point at the zone center. Here, the coexistence of competing magnetic interactions along different crystallographic directions suggests an inherent degree of frustration. ErPdPb thus provides a promising platform for exploring the interplay of frustration, anisotropy, and electronic structure in a twisted kagome lattice.

Antiferromagnets↗
DOE OSTI2025

Electronic and magnetic properties of hole-doped topological kagome Fe 1−𝑥 ⁢Mn 𝑥 ⁢Sn thin films

We have investigated the electronic and magnetic structures of topological kagome Fe 1−𝑥 ⁢Mn 𝑥 ⁢Sn (0 ≤ 𝑥 ≤ 0.3) thin films via neutron diffraction, electronic transport measurements, and ab initio density functional theory (DFT) to understand the interplay between hole doping, magnetism, and the electronic structures. Temperature-dependent neutron diffraction measurements on parent FeSn reveal the Néel temperature to be 𝑇 N ∼ 355 K and the underlying A-type antiferromagnetic ordering is associated with a wave vector 𝒒 = (001/2). Upon Mn doping to 𝑥 = 0.15, 𝑇 N decreases slightly while the magnetic ordering vector remains the same. Resistivity measurements show metallic characteristics and in-plane anisotropy down to 10 K for all the investigated samples. The effects of hole doping are mapped in terms of electronic ground state calculations via DFT which show that the Dirac point is moved closer to the Fermi level (𝐸 F ) and the flat bands get pushed away from 𝐸 F upon hole doping. However, a comparison between hole-doped Fe 1−𝑥⁢ Mn 𝑥⁢ Sn and electron-doped Fe 1−𝑥 ⁢Co 𝑥 ⁢Sn indicates that the Néel temperature does not scale with the position of 𝐸 F relative to the flat band. Furthermore, our results establish the antiferromagnetic state of FeSn and Fe 1−𝑥 ⁢Mn 𝑥⁢ Sn films at room temperature, laying the groundwork for future studies of magnetism in kagome heterostructures.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Gyrokinetic Simulation of Tokamak Fusion Plasmas

The final technical report for project DE‐FG02‐08ER54954 “Gyrokinetic Simulation of Tokamak Fusion Plasmas”. This report covers the entire period of the sponsored project. This grant supported in part the salary, travel, and research supplies for the principal investigator Scott E. Parker, graduate research associate Stefan Tirkas, who is a Ph.D. graduate student in the Physics Department. Postdoctoral Scholar Dr. Neeraj Kumar is also collaborating on this project. The main goals of the project are to investigate the nonlinear saturation of electron scale turbulence using gyrokinetic theory and simulation and to investigate impurity transport in the edge pedestal region.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Strongly Correlated Quantum Spin Liquids versus Heavy Fermion Metals: A Review

This review considers the topological fermion condensation quantum phase transition (FCQPT) that explains the complex behavior of strongly correlated Fermi systems, such as frustrated insulators with quantum spin liquid and heavy fermion metals. The review contrasts theoretical consideration with recent experimental data collected on both heavy fermion metals (HF) and frustrated insulators. Such a method allows to understand experimental data. We also consider experimental data collected on quantum spin liquid in Lu 3 Cu 2 Sb 3 O 14 and quasi-one dimensional (1D) quantum spin liquid in both YbAlO 3 and Cu(C 4 H 4 N 2 )(NO 3 ) 2 with the aim to establish a sound theoretical explanation for the observed scaling laws, Landau Fermi liquid (LFL) and non-Fermi-liquid (NFL) behavior exhibited by these frustrated insulators. The recent experimental data on the heavy-fermion metal α-YbAl 1-x Fe x B 4 , with x=0.014, and on its sister compounds β-YbAlB 4 and YbCo 2 Ge 4 , carried out under the application of magnetic field as a control parameter are analyzed. We show that the thermodynamic and transport properties as well as the empirical scaling laws follow from the fermion condensation theory. We explain how both the similarity and the difference in the thermodynamic and transport properties of α-YbAl 1-x Fe x B 4 and in its sister compounds β-YbAlB 4 and YbCo 2 Ge 4 emerge, as well as establish connection of these (HF) metals with insulators Lu 3 Cu 2 Sb 3 O 14 , Cu(C 4 H 4 N 2 )(NO 3 ) 2 and YbAlO 3 . We demonstrate that the universal LFL and NFL behavior emerge because the HF compounds and the frustrated insulators are located near the topological FCQPT or are driven by the application of magnetic fields.

36 MATERIALS SCIENCE↗
NASA NTRS1973

Composition dependence of ion transport coefficients in gas mixtures

A simple momentum-transfer theory for the composition dependence of ion mobilities and diffusion coefficients in gas mixtures at arbitrary field strengths is corrected, extended, and compared with a similar theory based on momentum and energy transfer, and with results based on direct solution of the Boltzmann equation by Kihara's method. Final equations are recommended for predicting composition dependences, given only results on ion mobilities and diffusion coefficients in the pure component gases.

Whealton, J. H.↗
NASA NTRS1975

Combustion of liquid fuels in a flowing combustion gas environment at high pressures

The combustion of fuel droplets in gases which simulate combustion chamber conditions was considered both experimentally and theoretically. The fuel droplets were simulated by porous spheres and allowed to gasify in combustion gases produced by a burner. Tests were conducted for pressures of 1-40 atm, temperatures of 600-1500 K, oxygen concentrations of 0-13% (molar) and approach Reynolds numbers of 40-680. The fuels considered in the tests included methanol, ethanol, propanol-1, n-pentane, n-heptane and n-decane. Measurements were made of both the rate of gasification of the droplet and the liquid surface temperature. Measurements were compared with theory, involving various models of gas phase transport properties with a multiplicative correction for the effect of forced convection.

Canada, G. S.↗
NASA NTRS1976

Nonclassical acoustics

A statistical approach to sound propagation is considered in situations where, due to the presence of large gradients of properties of the medium, the classical (deterministic) treatment of wave motion is inadequate. Mathematical methods for wave motions not restricted to small wavelengths (analogous to known methods of quantum mechanics) are used to formulate a wave theory of sound in nonuniform flows. Nonlinear transport equations for field probabilities are derived for the limiting case of noninteracting sound waves and it is postulated that such transport equations, appropriately generalized, may be used to predict the statistical behavior of sound in arbitrary flows.

Kentzer, C. P.↗
NASA NTRS1977

Status of the Electroforming Shield Design (ESD) project

The utilization of a digital computer to augment electrodeposition/electroforming processes in which nonconducting shielding controls local cathodic current distribution is reported. The primary underlying philosophy of the physics of electrodeposition was presented. The technical approach taken to analytically simulate electrolytic tank variables was also included. A FORTRAN computer program has been developed and implemented. The program utilized finite element techniques and electrostatic theory to simulate electropotential fields and ionic transport.

Fletcher, R. E.↗
NASA NTRS1978

Electron temperatures in the F region of the ionosphere - Theory and observations

The theory and observations relating to electron temperatures in the F region of the ionosphere are reviewed. The review is divided into three basic parts. In the first part the theory concerning electron heating, cooling, and energy transport processes is reviewed, and all the relevant expressions are updated. In the second part the behavior of F region electron temperatures, as measured by satellites, rockets, and incoherent scatter radars, is discussed. This portion covers electron temperature variations with altitude, latitude, local time, season, geomagnetic activity, and solar cycle. The third part is primarily devoted to a discussion of the various attempts to compare measured and calculated F region electron temperatures.

Schunk, R. W.↗
NASA NTRS1980

Short beam shear tests of polymeric laminates and unidirectional composites

The application of advanced composite materials in aerospace, ground transportation, and sporting industries are discussed. Failure theories for the design and mechanical behavior of composite materials are emphasized. Methods for detecting specific types of flaws are outlined. The effect of detected flaws on mechanical properties such as stiffness, strength, fatigue lifetime, or residual strength is described.

Stinchcomb, W. W.↗
NASA NTRS1981

Relations for the thermodynamic and transport properties in the testing environment of the Langley hypersonic CF4 tunnel

Thermodynamic and transport properties of gaseous CF4 that can be used in flow field computer codes and theoretical analyses for comparison of results with experimental data from the Langley Hypersonic CF4 Tunnel are presented. The thermodynamic relations which are based on thermally perfect but calorifically imperfect gas are adequate for the testing environment of the CF4 tunnel and are simpler to use than the imperfect gas relations required to define the complete expansion from the tunnel reservoir. Relations for the transport properties are based on the kinetic theory of gases in which published experimental data are used in the derivation of the relations. Extensive experimental data were located for viscosity and the derived relation should provide values for viscosity with errors of less than 1 percent. The experimental data for thermal conductivity were limited with significant disagreement between the various sources. The derived relation will probably provide values for the thermal conductivity with errors of no more than 5 percent which is within the accuracy of the experimental data.

Sutton, K.↗
NASA NTRS1982

Solar particle propagation and modulation theory

Developments related to solar flare particle propagation theory are considered, taking into account the transport equation currently employed to describe the propagation of solar flare particles. This equation does not take into consideration convection with the solar wind, drifts, and changes in particle energy. The equation was solved numerically to generate typical solar flare particle time profiles at 1 AU. The results, however, were not satisfactory. It was found that the numerical method used was apparently in error. New advances which provide approximate analytical solutions to the equation are reported. Questions of galactic cosmic ray propagation in interplanetary space are also discussed.

Lee, M. A.↗
NASA NTRS1984

Astrophysical materials science: Theory

A method of structural expansions for use in determining the equation of state of metallic hydrogen (and indeed other metals) up to the 4th order in the perturbation theory was developed. The electrical and thermal transport properties of the planetary interior of Jupiter were calculated. The nature of the interaction between molecules at short range and the importance of multicenter terms in arriving at an adequate description of the thermodynamic functions of condensed molecular hydrogen were also investigated.

Ashcroft, N. W.↗