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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 1,333 records · Page 74
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Multilayer Network Clarifies Prevailing Water Consumption Telecouplings in the United States

Virtual water flows are used to map the indirect water consumption connections implied by the supply chain of a city, region, or country. This information can be used to manage supply chains to achieve environmental policy objectives and mitigate environmental risks to critical supply chains. A limitation of prior work is that these flows are typically analyzed using monolayer networks, which ignores crucial intersectoral or interlayer couplings. Here, in this study, we use a multilayer network to account for such couplings when analyzing blue virtual water flows in the United States. Our multilayer network consists of 115 different regions (nodes), covering the entire conterminous United States; 41 coupled economic sectors (layers); and ∼2 × 10 7 possible links. To analyze the multilayer network, we focus on three fundamental network properties: topological connectivity, mesoscale structure, and node centrality. The network has a high connectivity, with each node being on average connected to roughly 2/3 of the network's nodes. Interlayer flows are a major driver of connectivity, representing ∼54% of all the network's connections. Five different groups of tightly connected nodes (communities) characterize the network. Each community represents a preferred spatial mode of long-range virtual water interaction within the United States. We find that large (populous) cities have a stronger influence than small ones on network functioning because they attract and recirculate more virtual water through their supply chains. Our results also highlight differences between the multilayer and monolayer virtual water network, which overall show that the former provides a more realistic representation of virtual water flows.

Garcia Gonzalez, Susana↗
DOE OSTI2016

The hydrogen-bond network of water supports propagating optical phonon-like modes

The local structure of liquid water as a function of temperature is a source of intense research. This structure is intimately linked to the dynamics of water molecules, which can be measured using Raman and infrared spectroscopies. The assignment of spectral peaks depends on whether they are collective modes or single-molecule motions. Vibrational modes in liquids are usually considered to be associated to the motions of single molecules or small clusters. Using molecular dynamics simulations, here we find dispersive optical phonon-like modes in the librational and OH-stretching bands. We argue that on subpicosecond time scales these modes propagate through water’s hydrogen-bond network over distances of up to 2 nm. In the long wavelength limit these optical modes exhibit longitudinal–transverse splitting, indicating the presence of coherent long-range dipole–dipole interactions, as in ice. Lastly, our results indicate the dynamics of liquid water have more similarities to ice than previously thought.

36 MATERIALS SCIENCE↗
DOE OSTI2024

High-throughput screening of 2D materials identifies p-type monolayer WS2 as potential ultra-high mobility semiconductor

Abstract 2D semiconductors offer a promising pathway to replace silicon in next-generation electronics. Among their many advantages, 2D materials possess atomically-sharp surfaces and enable scaling the channel thickness down to the monolayer limit. However, these materials exhibit comparatively lower charge carrier mobility and higher contact resistance than 3D semiconductors, making it challenging to realize high-performance devices at scale. In this work, we search for high-mobility 2D materials by combining a high-throughput screening strategy with state-of-the-art calculations based on the ab initio Boltzmann transport equation. Our analysis singles out a known transition metal dichalcogenide, monolayer WS 2 , as the most promising 2D semiconductor, with the potential to reach ultra-high room-temperature hole mobilities in excess of 1300 cm 2 /Vs should Ohmic contacts and low defect densities be achieved. Our work also highlights the importance of performing full-blown ab initio transport calculations to achieve predictive accuracy, including spin–orbital couplings, quasiparticle corrections, dipole and quadrupole long-range electron–phonon interactions, as well as scattering by point defects and extended defects.

Chemistry↗
DOE OSTI2021

Direct observation of coherent femtosecond solvent reorganization coupled to intramolecular electron transfer

It is well known that the solvent plays a critical role in ultrafast electron-transfer reactions. However, solvent reorganization occurs on multiple length scales, and selectively measuring short-range solute–solvent interactions at the atomic level with femtosecond time resolution remains a challenge. Here we report femtosecond X-ray scattering and emission measurements following photoinduced charge-transfer excitation in a mixed-valence bimetallic (Fe ii Ru iii ) complex in water, and their interpretation using non-equilibrium molecular dynamics simulations. Combined experimental and computational analysis reveals that the charge-transfer excited state has a lifetime of 62 fs and that coherent translational motions of the first solvation shell are coupled to the back electron transfer. Overall, our molecular dynamics simulations identify that the observed coherent translational motions arise from hydrogen bonding changes between the solute and nearby water molecules upon photoexcitation, and have an amplitude of tenths of ångströms, 120–200 cm -1 frequency and ~100 fs relaxation time. This study provides an atomistic view of coherent solvent reorganization mediating ultrafast intramolecular electron transfer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Symmetry, microscopy and spectroscopy signatures of altermagnetism

The recent discovery of altermagnetism was in part motivated by the research of compensated magnets towards highly scalable spintronic technologies. Simultaneously, altermagnetism shares the anisotropic higher-partial-wave nature of ordering with unconventional superfluid phases, which have been at the forefront of research for the past several decades. These examples illustrate the interest in altermagnetism from a broad range of science and technology perspectives. Here we review the symmetry, microscopy and spectroscopy signatures of altermagnetism. We describe the spontaneously broken and retained symmetries that delineate altermagnetism as a distinct phase of matter with d-, g- or i-wave compensated collinear spin ordering. In materials ranging from weakly interacting metals to strongly correlated insulators, the microscopic crystal-structure realizations of the altermagnetic symmetries feature a characteristic ferroic order of anisotropic higher-partial-wave components of atomic-scale spin densities. These symmetry and microscopy signatures of altermagnetism are directly reflected in spin-dependent electronic spectra and responses. Here, we review salient band-structure features originating from the altermagnetic ordering, and from its interplay with spin–orbit coupling and topological phenomena. Throughout, we compare altermagnetism with traditional ferromagnetism and Néel antiferromagnetism, and with magnetic phases with symmetry-protected compensated non-collinear spin orders. We accompany the theoretical discussions with references to relevant experiments.

Jungwirth, Tomas [Czech Academy of Sciences, Pragu↗
DOE OSTI2018

Imaging H abstraction dynamics in crossed molecular beams: O( 3 P) + propanol isomers

The crossed beam reaction dynamics of ground state O( 3 P) atoms with propanol isomers (1-propanol and 2-propanol) have been studied for the first time using the velocity map imaging technique. The hydroxypropyl radical products, generated from H-abstraction of the secondary and tertiary C–H groups of propanol isomers, were detected via single photon ionization at 157 nm under single collision conditions with collision energies of 8 and 10 kcal mol –1 . Direct rebound dynamics were suggested by the angular distributions, which show overall sideways-backward scattering but more pronounced backward scattering for both isomer reactions under all collision energies studied here. All the translational energy distributions peak at low energy, on average 20–40% of the total available energy. This indicates high internal excitation in the products that is treated by various models of energy release. As a result, we infer that most of the total available energy is partitioned into rotational excitation due to the long-rang dipole–dipole interaction between the dipolar OH and hydroxypropyl radicals.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Mix and match—a versatile equilibrium approach for hybrid colloidal synthesis

Colloidal synthesis is a powerful bottom-up approach for programmed self-assembly which holds promise for both research and industry. While diverse, each synthetic process is typically restricted to a specific chemistry. Many applications however require composite materials, whereas a chemical equilibrium can typically only match one material but not the other. Here, a scalable general approach is presented, alleviating the dependency on a specific chemical reaction, by resorting to a mechanical equilibrium; an isopycnic density-gradient-step is tailored to form clusters with prescribed composition. Valence control is demonstrated, making dimers, trimers, and tetramers with purity as high as 96%. The measured kinetics shows a scaleable throughput. The density gradient step plays a dual role of both filtering out undesired products and concentrating the target structures. The “Mix-and-Match” approach is general, and applies to a broad range of colloidal matter: diverse material compositions (plastics, glasses, and emulsions); a range of colloidal interactions (van der Waals, Coulomb, and DNA hybridization); and a spectrum of sizes (nanoscale to multiple micrometers). Lastly, the strength of the method is displayed by producing a monodisperse suspension from a highly polydisperse emulsion. The ability to combine colloids into architectures of hybrid materials has applications in pharmaceuticals, cosmetics, and photonics.

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

An asymptotically compatible approach for Neumann-type boundary condition on nonlocal problems

In this paper we consider 2D nonlocal diffusion models with a finite nonlocal horizon parameter δ characterizing the range of nonlocal interactions, and consider the treatment of Neumann-like boundary conditions that have proven challenging for discretizations of nonlocal models. We propose a new generalization of classical local Neumann conditions by converting the local flux to a correction term in the nonlocal model, which provides an estimate for the nonlocal interactions of each point with points outside the domain. While existing 2D nonlocal flux boundary conditions have been shown to exhibit at most first order convergence to the local counter part as δ → 0, the proposed Neumann-type boundary formulation recovers the local case as O(δ 2 ) in the L∞(Ω) norm, which is optimal considering the O(δ 2 ) convergence of the nonlocal equation to its local limit away from the boundary. We analyze the application of this new boundary treatment to the nonlocal diffusion problem, and present conditions under which the solution of the nonlocal boundary value problem converges to the solution of the corresponding local Neumann problem as the horizon is reduced. To demonstrate the applicability of this nonlocal flux boundary condition to more complicated scenarios, we extend the approach to less regular domains, numerically verifying that we preserve second-order convergence for non-convex domains with corners. Finally, based on the new formulation for nonlocal boundary condition, we develop an asymptotically compatible meshfree discretization, obtaining a solution to the nonlocal diffusion equation with mixed boundary conditions that converges with O(δ 2 ) convergence.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2011

Thermodynamics and diffusion in size-symmetric and asymmetric dense electrolytes [Thermodynamics and diffusion in dense electrolytes]

MD simulation results for model size-symmetric and asymmetric electrolytes at high densities and temperatures (well outside the liquid-gas coexistence region) are generated and analyzed focusing on thermodynamic and diffusion properties. An extension of the mean spherical approximation for electrolytes originally derived for charged hard sphere fluids is adapted to these systems by exploiting the separation of short range and Coulomb interaction contributions intrinsic to these theoretical models and is found to perform well for predicting equation of state quantities. The diffusion coefficients of these electrolytes can also be reasonably well predicted using entropy scaling ideas suitably adapted to charged systems and mixtures. Thus, this approach may provide an avenue for studying dense electrolytes or complex molecular systems containing charged species at high pressures and temperatures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Recent results from MAMI

The Mainz Microtron MAMI is an ideal facility to study the hadron structure with the electromagnetic probe. With the new accelerator stage (HDSM), which went into operation in 2007, high-intensity polarized electron and photon beams with energies up to 1.6 GeV are delivered to the experiments. Polarized targets and recoil polarimeters in combination with dedicated detectors are available for precision experiments in hadron physics. In this article, an overview over selected recent results is given.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2011

Influence of nucleus potential on kaon and antikaon pairs decayed from short lived particles in a nucleus

We propose a possible way to probe the interactions of kaon- and antikaon-nucleus by measuring K{sup +}K{sup -} pairs decayed from {phi}(1020) meson in a nuclear target. The K{sup +}K{sup -} pairs emerged from nuclei can be affected by hadronic potentials and the difference of kaon- and antikaon-nucleus potential maybe modify invariant masses of K{sup +}K{sup -} decayed from {phi} mesons. The {phi} mesons can be produced with a lead target for the energy region 1.5{approx}2.4 GeV at LEPS facility in Super Photon Ring 8-GeV (Spring-8). By comparing results of Monte Carlo calculation with experimental data, we can probe kaon-, and antikaon-nucleus potential.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

Consistent analysis of neutral- and charged-current (anti)neutrino scattering off carbon

Good understanding of the cross sections for (anti)neutrino scattering off nuclear targets in the few-GeV energy region is a prerequisite for the correct interpretation of results of ongoing and planned oscillation experiments. To clarify a possible source of disagreement between recent measurements of the cross sections on carbon, we analyze the available data within an approach based on the realistic spectral function of carbon, treating neutral-current elastic (NCE) and charged-current quasielastic (CCQE) processes on equal footing. We show that the axial mass from the shape analysis of the MiniBooNE data is in good agreement with the results reported by the BNL E734 and NOMAD Collaborations. However, the combined analysis of the NCE and CCQE data does not seem to support the contribution of multinucleon final states being large enough to explain the normalization of the MiniBooNE-reported cross sections.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

Electronic and magnetic properties of nonmetal atoms adsorbed ReS{sub 2} monolayers

The stable configurations and electronic and magnetic properties of nonmetal atoms (H, N, P, O, S, F, and Cl) adsorbed ReS{sub 2} monolayers have been investigated by first-principles calculations. It is found that H, O, S, F, and Cl prefer to occupy the peak sites of S atoms, while both N and P atoms favor the valley sites of S atoms. The ReS{sub 2} sheet exhibits a good adsorption capability to nonmetal atoms. The reconstruction of the surface is pronounced in N- and P-adsorbed ReS{sub 2} monolayers. In H-adsorbed case, the Fermi level is pulled into the conduction band, which results in the semiconductor-metal transition. The same magnetic moment of 1μ{sub B} is found in the N-, P-, F-, and Cl-adsorbed ReS{sub 2} monolayers, while the mechanisms of forming magnetic moment for N (P)- and F (Cl)-adsorbed cases are different. In addition, the spatial extensions of spin density in P-, F-, and Cl-adsorbed cases are larger than that in N-adsorbed case, which is more suitable to achieve long-range magnetic coupling interaction at low defect concentrations. Our results provide insight for achieving metal-free magnetism and a tunable band gap for various electronic and spintronic devices based on ReS{sub 2}.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

A physical model for the reverse leakage current in (In,Ga)N/GaN light-emitting diodes based on nanowires

We investigated the origin of the high reverse leakage current in light emitting diodes (LEDs) based on (In,Ga)N/GaN nanowire (NW) ensembles grown by molecular beam epitaxy on Si substrates. To this end, capacitance deep level transient spectroscopy (DLTS) and temperature-dependent current-voltage (I-V) measurements were performed on a fully processed NW-LED. The DLTS measurements reveal the presence of two distinct electron traps with high concentrations in the depletion region of the p-i-n junction. These band gap states are located at energies of 570 ± 20 and 840 ± 30 meV below the conduction band minimum. The physical origin of these deep level states is discussed. The temperature-dependent I-V characteristics, acquired between 83 and 403 K, show that different conduction mechanisms cause the observed leakage current. On the basis of all these results, we developed a quantitative physical model for charge transport in the reverse bias regime. By taking into account the mutual interaction of variable range hopping and electron emission from Coulombic trap states, with the latter being described by phonon-assisted tunnelling and the Poole-Frenkel effect, we can model the experimental I-V curves in the entire range of temperatures with a consistent set of parameters. Our model should be applicable to planar GaN-based LEDs as well. Furthermore, possible approaches to decrease the leakage current in NW-LEDs are proposed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Why is the electrocaloric effect so small in ferroelectrics?

Ferroelectrics are attractive candidate materials for environmentally friendly solid state refrigeration free of greenhouse gases. Their thermal response upon variations of external electric fields is largest in the vicinity of their phase transitions, which may occur near room temperature. The magnitude of the effect, however, is too small for useful cooling applications even when they are driven close to dielectric breakdown. Insight from microscopic theory is therefore needed to characterize materials and provide guiding principles to search for new ones with enhanced electrocaloric performance. Here, we derive from well-known microscopic models of ferroelectricity meaningful figures of merit for a wide class of ferroelectric materials. Such figures of merit provide insight into the relation between the strength of the effect and the characteristic interactions of ferroelectrics such as dipolar forces. We find that the long range nature of these interactions results in a small effect. A strategy is proposed to make it larger by shortening the correlation lengths of fluctuations of polarization. In addition, we bring into question other widely used but empirical figures of merit and facilitate understanding of the recently observed secondary broad peak in the electrocalorics of relaxor ferroelectrics.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Mean force kinetic theory applied to self-diffusion in supercritical Lennard-Jones fluids

A new kinetic-theory-based calculation of the self-diffusion coefficient for dense supercritical Lennard-Jones fluids is presented. The mean force kinetic theory, which was recently developed for transport in dense plasmas, is applied for the calculation of diffusion in dense neutral fluids. The calculation only requires the pair distribution function, a quantity that is readily calculable from equilibrium statistical mechanics for many systems, including the Lennard-Jones fluid. The self-diffusion coefficients are compared with calculations from molecular dynamics simulations, and good agreement at high density is demonstrated, even in the vicinity of the solid–fluid coexistence line. A comparison of different kinetic models with molecular dynamics simulations demonstrates that the transport coefficients have important contributions due to particle interaction via a potential of mean force and local correlations, which increase the collision rate. The new calculations compare well to those from free-volume theory and overcome a limitation of this theory that prevents its use in systems that interact via long range monotonic potentials. It is expected that this approach will also apply to other systems, including neutral-plasma and neutral-electrolyte mixtures.

79 ASTRONOMY AND ASTROPHYSICS↗