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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 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Piezoelectric Electron-Phonon Interaction from Ab Initio Dynamical Quadrupoles: Impact on Charge Transport in Wurtzite GaN

First-principles calculations of $\textit{e}$-ph interactions are becoming a pillar of electronic structure theory. However, the current approach is incomplete. The piezoelectric (PE) $\textit{e}$-ph interaction, a long-range scattering mechanism due to acoustic phonons in noncentrosymmetric polar materials, is not accurately described at present. Current calculations include short-range $\textit{e}$-ph interactions (obtained by interpolation) and the dipolelike Frölich long-range coupling in polar materials, but lack important quadrupole effects for acoustic modes and PE materials. Here we derive and compute the long-range $\textit{e}$-ph interaction due to dynamical quadrupoles, and apply this framework to investigate $\textit{e}$-ph interactions and the carrier mobility in the PE material wurtzite GaN. In this work, we show that the quadrupole contribution is essential to obtain accurate $\textit{e}$-ph matrix elements for acoustic modes and to compute PE scattering. Our work resolves the outstanding problem of correctly computing $\textit{e}$-ph interactions for acoustic modes from first principles, and enables studies of $\textit{e}$-ph coupling and charge transport in PE materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Transport of penetrants in polymeric materials

Transport phenomena of chemical species in polymers underpin many applications. This mini-review discusses several key transport scenarios in polymer gels, melts and crosslinked polymer networks. Transport mechanisms of a wide variety of penetrant and polymer chemistries are discussed via activated hopping theory and cover across the rubbery, intermediate/deeply supercooled and glassy states of polymers. Moreover, we also discuss the ionic conductivity in polymer electrolytes, emphasizing the relationship between ion diffusion and the segmental relaxation of polymers and highlighting current challenges in the community. Finally, potential research directions are suggested concerning how external fields, such as mechanical force fields, active matter and self-propelling particles, affect the particle transport in polymers. This mini-review offers a general overview of motivations for studying penetrant transports in polymers and diverse mechanisms involved.

activated hopping↗
DOE OSTI2025

Tailoring MoS 2 for Small-Molecule Electroreduction: The Role of Metal Doping and Heterostructures

The electrification of chemical transformations central to sustainable fuel production and waste valorization, such as overall water splitting (OWS), hydrogen evolution reaction (HER), and electrochemical reduction of CO 2 (CO 2 R), presents a powerful opportunity to advance carbon-neutral energy technologies. Transition metal dichalcogenides (TMDs), particularly MoS 2 , have emerged as promising electrocatalyst candidates, owing to their abundance, tunable active sites, and defect-rich structures. This review highlights recent progress in leveraging metal doping and heterostructure engineering of MoS 2 to enhance the electrocatalytic activity and selectivity. By compiling insights from experimental studies and density functional theory (DFT) predictions, we examine how defect creation, electronic structure modification, and interface design contribute to improved charge transport and catalytic efficiency. Particular emphasis is placed on rational design principles, synthetic strategies, and operando characterization methods that provide a pathway to understanding and optimizing MoS 2 -based materials. We also discuss the challenges of stability, mechanistic ambiguity, and scaling while outlining opportunities to bridge theory and experiment. Collectively, this review underscores how defect and heterostructure engineering of MoS 2 can accelerate the development of efficient, sustainable electrocatalysts for both fuel generation and waste-to-value generation.

CO2 reduction↗
DOE OSTI2023

Enhanced Magnetism and Anomalous Hall Transport through Two-Dimensional Tungsten Disulfide Interfaces

The magnetic proximity effect (MPE) has recently been explored to manipulate interfacial properties of two-dimensional (2D) transition metal dichalcogenide (TMD)/ferromagnet heterostructures for use in spintronics and valleytronics. However, a full understanding of the MPE and its temperature and magnetic field evolution in these systems is lacking. In this study, the MPE has been probed in Pt/WS 2 /BPIO (biphase iron oxide, Fe 3 O 4 and α-Fe 2 O 3 ) heterostructures through a comprehensive investigation of their magnetic and transport properties using magnetometry, four-probe resistivity, and anomalous Hall effect (AHE) measurements. Density functional theory (DFT) calculations are performed to complement the experimental findings. We found that the presence of monolayer WS 2 flakes reduces the magnetization of BPIO and hence the total magnetization of Pt/WS 2 /BPIO at T > ~120 K—the Verwey transition temperature of Fe 3 O 4 (T V ). However, an enhanced magnetization is achieved at T < T V . In the latter case, a comparative analysis of the transport properties of Pt/WS 2 /BPIO and Pt/BPIO from AHE measurements reveals ferromagnetic coupling at the WS 2 /BPIO interface. Our study forms the foundation for understanding MPE-mediated interfacial properties and paves a new pathway for designing 2D TMD/magnet heterostructures for applications in spintronics, opto-spincaloritronics, and valleytronics.

36 MATERIALS SCIENCE↗
DOE OSTI2025

The Influence of Charge Correlation and Ion Solvation on the Phase Behavior of Single-Ion Conducting Polymer Blend Electrolytes Using SAXS/SANS

Single-ion conducting polymer blends (SICPBs) have demonstrated exceptional electrochemical performance as solid-state battery electrolytes; however, their nanoscale morphology and thermodynamic behavior remain unexplored. In this work, we investigate blends composed of deuterated poly(ethylene oxide) and poly[lithium sulfonyl(trifluoromethane sulfonyl)imide methacrylate], dPEO/P(LiMTFSI), and report the first experimental study of the nanostructures of charge-neutral polymer blends using small-angle neutron scattering (SANS) and small-angle X-ray scattering (SAXS). Despite the macroscopic miscibility indicated by a single glass-transition temperature, SANS and SAXS results reveal disordered, charge-correlated nanostructures that are strongly influenced by blend composition and temperature. At low concentrations of charge polymer, the scattering is dominated by concentration fluctuations, and the random phase approximation is applied to extract values of the Flory–Huggins interaction parameter, χ SC . At higher charged polymer content, concentration fluctuations are suppressed, and a correlation model is used to characterize the nanostructures of the charge correlations. We find that the structures of the charge correlations are highly dependent on blend composition─consistent with predictions from Sing’s self-consistent field theory-liquid state models. Understanding these features is essential for uncovering the ion transport mechanism that leads to improved electrochemical performance previously reported in SICPB systems.

25 ENERGY STORAGE↗
DOE OSTI2023

Reversible Reactions, Mesh Size, and Segmental Dynamics Control Penetrant Diffusion in Ethylene Vitrimers

The diffusion of two aromatic dyes with nearly identical sizes was measured in ethylene vitrimers with precise linker lengths and borate ester cross-links using fluorescence recovery after photobleaching (FRAP). One dye possessed a reactive hydroxyl group, while the second was inert. The reaction of the hydroxyl group with the network is slow relative to the hopping times of the dye, resulting in a large slowdown by a factor of 50 for a reactive probe molecule. A kinetic model was fit to the fluorescence intensity data to determine rate constants for the reversible reaction of the dye from the network, which confirms the role of slow reaction kinetics. A second network cross-linker was also investigated with a substituted boronic ester showing ∼10,000 times faster exchange kinetics. In this system, the two dyes show the same diffusion coefficient, as the reaction is no longer the rate-limiting step. The role of dense meshes on small and large dyes is also discussed in the context of the existing theories. Finally, these results highlight the potential of dynamic networks to control penetrant transport through synergistic effects of the mesh size, dynamic bond kinetics, and penetrant–network interactions.

confinement↗
DOE OSTI2023

Electronic transport in copper–graphene composites

In this work, we investigate electronic transport properties of copper–graphene (Cu–G) composites using a density-functional theory (DFT) framework. Conduction in composites is studied by varying the interfacial distance of copper/graphene/copper (Cu/G/Cu) interface models. Electronic conductivity of the models computed using the Kubo–Greenwood formula shows that the conductivity increases with decreasing Cu–G distance and saturates below a threshold Cu–G distance. The DFT-based Bader charge analysis indicates increasing charge transfer between Cu atoms at the interfacial layers and the graphene with decreasing Cu–G distance. The electronic density of states reveals increasing contributions from both copper and carbon atoms near the Fermi level with decreasing Cu–G interfacial distance. By computing the space-projected conductivity of the Cu/G/Cu models, we show that the graphene forms a bridge to the electronic conduction at small Cu–G distances, thereby enhancing the conductivity.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Particlelike Phonon Propagation Dominates Ultralow Lattice Thermal Conductivity in Crystalline Tl 3 VSe 4

We explore the microscopic mechanisms of ultralow lattice thermal conductivity ($\kappa_{l}$) in Tl$_{3}$VSe$_{4}$~by combining a first-principles density-functional theory (DFT) based framework of anharmonic lattice dynamics with the Peierls-Boltzmann transport equation (PBTE) for phonons. We include contributions of the three- and four-phonon scattering processes to the phonon lifetimes as well as the temperature-dependent anharmonic renormalization of phonon energies arising from an unusually strong quartic anharmonicity in Tl$_{3}$VSe$_{4}$. In contrast to a recent report by Mukhopadhyay~\etal [\textcolor{blue}{Science 360, 1455 (2018)}] which suggested that a significant contribution to $\kappa_{l}$ arises from random walks among uncorrelated oscillators, we show that particle-like propagation of phonon excitations can successfully explain the experimentally observed ultralow $\kappa_{l}$. Our results are also supported by explicit calculations of the off-diagonal terms of the heat-current operator, which are found to be small and indicate that wave-like tunneling of heat-carrying vibrations is of minor importance. Our results (i) resolve the discrepancy between the theoretical and experimental $\kappa_{l}$, (ii) offer new insights into the minimum $\kappa_{l}$ achievable in \TlVSe, and (iii) highlight the importance of high-order anharmonicity in low-$\kappa_{l}$ systems. The methodology demonstrated here may be used to resolve the discrepancies between the experimentally measured and the theoretically calculated $\kappa_{l}$ in skutterides and perovskites, as well as to understand the glasslike $\kappa_{l}$ in complex crystals with strong anharmonicity, leading towards the goal of rational design of new materials.

36 MATERIALS SCIENCE↗
NASA NTRS1984

Propagation of propeller tone noise through a fuselage boundary layer

In earlier experimental and analytical studies, it was found that the boundary layer on an aircraft could provide significant shielding from propeller noise at typical transport airplane cruise Mach numbers. In this paper a new three-dimensional theory is described that treats the combined effects of refraction and scattering by the fuselage and boundary layer. The complete wave field is solved by matching analytical expressions for the incident and scattered waves in the outer flow to a numerical solution in the boundary layer flow. The model for the incident waves is a near-field frequency-domain propeller source theory developed previously for free field studies. Calculations for an advanced turboprop (Prop-Fan) model flight test at 0.8 Mach number show a much smaller than expected pressure amplification at the noise directivity peak, strong boundary layer shielding in the forward quadrant, and shadowing around the fuselage. Results are presented showing the difference between fuselage surface and free-space noise predictions as a function of frequency and Mach number. Comparison of calculated and measured effects obtained in a Prop-Fan model flight test show good agreement, particularly near and aft of the plane of rotation at high cruise Mach number.

Hanson, D. B.↗
NASA NTRS1984

Feedback control for fuel-optimal descents using singular perturbation techniques

In response to rising fuel costs and reduced profit margins for the airline companies, the optimization of the paths flown by transport aircraft has been considered. It was found that application of optimal control theory to the considered problem can result in savings in fuel, time, and direct operating costs. The best solution to the aircraft trajectory problem is an onboard real-time feedback control law. The present paper presents a technique which shows promise of becoming a part of a complete solution. The application of singular perturbation techniques to the problem is discussed, taking into account the benefits and some problems associated with them. A different technique for handling the descent part of a trajectory is also discussed.

Price, D. B.↗
NASA NTRS1989

Laminar flow - The past, present, and prospects

Flight research conducted on natural laminar flow (NLF) is discussed. Emphasis is on recent flight testing conducted by the National Aeronautics and Space Administration. To place these flight experiences in perspective, important flight tests from the early days of natural laminar flow research are first reviewed to recall the lessons learned at that time. Then, based on more recent flight experiences and analyses with state-of-the-art boundary layer stability theory, speculation is made on the possibility of extensive NLF on swept wing transport aircraft.

Wagner, R. D.↗
NASA NTRS1994

Monte Carlo simulations of particle acceleration at oblique shocks

The Fermi shock acceleration mechanism may be responsible for the production of high-energy cosmic rays in a wide variety of environments. Modeling of this phenomenon has largely focused on plane-parallel shocks, and one of the most promising techniques for its study is the Monte Carlo simulation of particle transport in shocked fluid flows. One of the principal problems in shock acceleration theory is the mechanism and efficiency of injection of particles from the thermal gas into the accelerated population. The Monte Carlo technique is ideally suited to addressing the injection problem directly, and previous applications of it to the quasi-parallel Earth bow shock led to very successful modeling of proton and heavy ion spectra, as well as other observed quantities. Recently this technique has been extended to oblique shock geometries, in which the upstream magnetic field makes a significant angle Theta(sub B1) to the shock normal. Spectral resutls from test particle Monte Carlo simulations of cosmic-ray acceleration at oblique, nonrelativistic shocks are presented. The results show that low Mach number shocks have injection efficiencies that are relatively insensitive to (though not independent of) the shock obliquity, but that there is a dramatic drop in efficiency for shocks of Mach number 30 or more as the obliquity increases above 15 deg. Cosmic-ray distributions just upstream of the shock reveal prominent bumps at energies below the thermal peak; these disappear far upstream but might be observable features close to astrophysical shocks.

Baring, Matthew G.↗
NASA NTRS2008

The Dissipation Mechanism of Magnetic Reconnection

Magnetic reconnection is arguably the most efficient transport and energy conversion mechanism in almost ideal plasmas. Reconnection controls the overall dynamics in space and astrophysics plasmas, as well as in many laboratory plasma systems. Reconnection operates by means of a localized diffusion region, where deviations from the plasma idealness condition generate electric fields and permit plasma transport even far away from the diffusion region itself. Recent advances in analytic theory and computer modeling have begun to shed light on the internal dynamics of the diffusion region. In particular, we begin to understand the delicate nature of the force balance in the inner diffusion region, where particles can become unmagnetized and where electric field forces are important. This presentation will provide a brief introduction of the reconnection process and its applications. This introduction will be followed by a detailed analysis of the current understanding of dissipation region physics, and by an outlook toward future research.

Hesse, Michael↗
NASA NTRS2008

The Dissipation Mechanism of Magnetic Reconnection

Magnetic reconnection is arguably the most efficient transport and energy conversion mechanism in almost ideal plasmas. Reconnection controls the overall dynamics in space and astrophysics plasmas, as well as in many laboratory plasma systems. Reconnection operates by means of a localized diffusion region, where deviations from the plasma idealness condition generate electric fields and permit plasma transport even far away from the diffusion region itself. Recent advances in analytic theory and computer modeling have begun to shed light on the internal dynamics of the diffusion region. In particular, we begin to understand the delicate nature of the force balance in the inner diffusion region, where particles can become unmagnetized and where electric field forces are important. This presentation will provide a brief introduction of the reconnection process and its applications. This introduction will be followed by a detailed analysis of the current understanding of dissipation region physics, and by an outlook toward future research.

Hesse, Michael↗
NASA NTRS2008

Projectile and Lab Frame Differential Cross Sections for Electromagnetic Dissociation

Differential cross sections for electromagnetic dissociation in nuclear collisions are calculated for the first time. In order to be useful for three - dimensional transport codes, these cross sections have been calculated in both the projectile and lab frames. The formulas for these cross sections are such that they can be immediately used in space radiation transport codes. Only a limited amount of data exists, but the comparison between theory and experiment is good.

Norbury, John W.↗
NASA NTRS2007

The Inner Workings of Magnetic Reconnection

Magnetic reconnection is arguably the most efficient transport and energy conversion mechanism in almost ideal plasmas. Reconnection controls the overall dynamics in space and astrophysics plasmas, as well as in many laboratory plasma systems. Reconnection operates by means of a localized diffusion region, where deviations from the plasma idealness condition generate electric fields and permit plasma transport even far away from the diffusion region itself. Recent advances in analytic theory and computer modeling have begun to shed light on the internal dynamics of the diffusion region. In particular, we begin to understand the delicate nature of the force balance in the inner diffusion region, where particles can become unmagnetized and where electric field forces are important. This presentation will provide a brief introduction of the reconnection process and its applications. This introduction will be followed by a detailed analysis of the current understanding of dissipation region physics, and by an outlook toward future research.

Hesse, Michael↗