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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 1,747 records · Page 97
All sourcesNASA NTRSDOE OSTI
NASA NTRS1994

Radiative transfer in shrub savanna sites in Niger: Preliminary results from HAPEX-Sahel. Part 1: Modelling surface reflectance using a geometric-optical approach

To use optical remote sensing to monitor land surface-climate interactions over large areas, algorithms must be developed to relate multispectral measurements to key variables controlling the exchange of matter (water, carbon dioxide) and energy between the land surface and the atmosphere. The proportion of the ground covered by vegetation and the interception of photosynthetically active radiation (PAR) by vegetation are examples of two variables related to evapotranspiration and primary production, respectively. An areal-proportion model of the multispectral reflectance of shrub savanna, composed of scattered shrubs with a grass, forb or soil understory, predicted the reflectance of two 0.5 km(exp 2) sites as the area-weighted average of the shrub and understory or 'background' reflectances. Although the shaded crown and shaded background have darker reflectances, ignoring them in the area-weighted model is not serious when shrub cover is low and solar zenith angle is small. A submodel predicted the reflectance of the shrub crown as a function of the foliage reflectance and amount of plant material within the crown, and the background reflectance scattered or transmitted through canopy gaps (referred to as a soil-plant 'spectral interaction' term). One may be able to combine these two models to estimate both the fraction of vegetation cover and interception of PAR by green vegetation in a shrub savanna.

Franklin, Janet↗
DOE OSTI2022

Ni-H-Beta Catalysts for Ethylene Oligomerization: Impact of Parent Cation on Ni Loading, Speciation, and Siting

Ni-H-Beta catalysts for ethylene oligomerization (EO) were prepared by ion exchange of NH 4 -Beta and H-Beta zeolites with aqueous Ni(NO 3 ) 2 and characterized by H 2 -temperature-programmed reduction (TPR), NH 3 -temperature-programmed desorption (TPD), and diffuse-reflectance infrared Fourier-transform spectroscopy (DRIFTS). Quadruple exchange of NH 4 -Beta at 70 °C resulted in 2.5 wt.% Ni loading corresponding to a Ni 2+ /framework aluminum (FAl) molar ratio of 0.52. [NiOH] + and H + are the primary charge-compensating cations in the uncalcined catalyst, as evidenced by TPR and DRIFTS. Subsequent calcination at 550 °C in air yielded a Ni-H-Beta catalyst containing primarily bare Ni 2+ ions bonded to framework oxygens. Quadruple exchange of H-Beta at 70 °C gave 2.0 wt.% Ni loading (Ni 2+ /FAl = 0.41). After calcination at 550 °C, the resulting Ni-H-Beta catalyst comprises a mixture of bare Ni 2+ ions: [NiOH] + and NiO species. The relative abundance of [NiOH] + increases with the number of exchanges. In situ pretreatment at 500 °C in flowing He converted the [NiOH] + species to bare Ni 2+ ions via dehydration. The bare Ni 2+ ions interact strongly with the Beta framework as evidenced by a perturbed antisymmetric T-O-T vibration at 945 cm -1 . DRIFT spectra of CO adsorbed at 20 °C indicate that the Ni 2+ ions occupy two distinct exchange positions. The results of EO testing at 225 °C and 11 bar (ethylene) suggested that the specific Ni 2+ species initially presented (e.g., bare Ni 2+ , [NiOH] + ) did not significantly affect the catalytic performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Structural Dynamics of the GW182 Silencing Domain Including its RNA Recognition motif (RRM) Revealed by Hydrogen-Deuterium Exchange Mass Spectrometry

The human GW182 protein plays an essential role in micro(mi)RNA-dependent gene silencing. miRNA silencing is mediated, in part, by a GW182 C-terminal region called the silencing domain, which interacts with the poly(A) binding protein and the CCR4-NOT deadenylase complex to repress protein synthesis. Structural studies of this GW182 fragment are challenging due to its predicted intrinsically disordered character, except for its RRM domain. However, detailed insights into the properties of proteins containing disordered regions can be provided by hydrogen–deuterium exchange mass spectrometry (HDX/MS). In this work, we applied HDX/MS to define the structural state of the GW182 silencing domain. HDX/MS analysis revealed that this domain is clearly divided into a natively unstructured part, including the CCR4-NOT interacting motif 1, and a distinct RRM domain. The GW182 RRM has a very dynamic structure, since water molecules can penetrate the whole domain in 2 h. The finding of this high structural dynamics sheds new light on the RRM structure. Though this domain is one of the most frequently occurring canonical protein domains in eukaryotes, these results are – to our knowledge – the first HDX/MS characteristics of an RRM. The HDX/MS studies show also that the α2 helix of the RRM can display EX1 behavior after a freezing-thawing cycle. This means that the RRM structure is sensitive to environmental conditions and can change its conformation, which suggests that the state of the RRM containing proteins should be checked by HDX/MS in regard of the conformational uniformity. .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Transition to the Haldane phase driven by electron-electron correlations

One of the most famous quantum systems with topological properties, the spin S = 1 antiferromagnetic Heisenberg chain, is well-known to display exotic S = 1/2 edge states. However, this spin model has not been analyzed from the more general perspective of strongly correlated systems varying the electron electron interaction strength. Here, we report the investigation of the emergence of the Haldane edge in a system of interacting electrons – the two orbital Hubbard model—with increasing repulsion strength U and Hund interaction J H . We show that interactions not only form the magnetic moments but also form a topologically nontrivial fermionic many-body ground-state with zero-energy edge states. Specifically, upon increasing the strength of the Hubbard repulsion and Hund exchange, we identify a sharp transition point separating topologically trivial and nontrivial ground-states. Surprisingly, such a behaviour appears already at rather small values of the interaction, in a regime where the magnetic moments are barely developed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2005

Effect of electron-nuclear spin interactions for electron-spin qubits localized in InGaAs self-assembled quantum dots

The effect of electron-nuclear spin interactions on qubit operations is investigated for a qubit represented by the spin of an electron localized in an InGaAs self-assembled quantum dot. The localized electron wave function is evaluated within the atomistic tight-binding model. The electron Zeeman splitting induced by the electron-nuclear spin interaction is estimated in the presence of an inhomogeneous environment characterized by a random nuclear spin configuration, by the dot-size distribution, alloy disorder, and interface disorder. Due to these inhomogeneities, the electron Zeeman splitting varies from one qubit to another by the order of 10(-6), 10(-6), 10(-7), and 10(-9) eV, respectively. Such fluctuations cause errors in exchange operations due to the inequality of the Zeeman splitting between two qubits. However, the error can be made lower than the quantum error threshold if an exchange energy larger than 10(-4) eV is used for the operation. This result shows that the electron-nuclear spin interaction does not hinder quantum-dot based quantum computer architectures from being scalable even in the presence of inhomogeneous environments.

Whaley, K. Birgitta↗
DOE OSTI2018

Role of macrocyclic effect in complex formation of palladium(II) with ligands anchored on a solid support

The method for grafting dithiacrown ether and its linear analogue to the silica surface using preliminary prepared organosilicon derivative is developed. The importance of the acylation step in the process of grafting is underlined. The acylation is required to prevent sorption of platinum metals complex anions by the anion exchange mechanism, the probability of which increases due to protonation of the spacer in an acidic medium. The interaction of palladium(II) with anchored ligands in hydrochloric acid media was studied in details. The comparative study of two sorbents revealed that the macrocyclic effect plays a negligible role in binding of palladi um(II) ions. Therefore, linear ligands are preferred for the development of sorbents for molecular recognition of platinum metals ions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Effects of Chemical Wastes on Concrete through Spectroscopic and Computational Models - 18405

Liquid mercury was used as a coolant for early fast reactors, as catalyst in the dissolution of uranium alloy fuels, lithium isotope separation and other processes. Cesium is produced during nuclear fission reactions within the reactor. The interaction between chemical contaminants and solid structures can cause structural damages (e.g. dislocations) and consequently modify the material's mechanical properties. Another problem associated with the interaction of chemical contaminants and metal structures is corrosion pitting. Mercury intrusion porosimetry (MIP) has been utilized to investigate the pore structure of the cement material. The overall goal of this project is to determine the physiochemical interactions of Hg and Cs to steel and concrete using spectroscopic analysis: - Evaluate the physicochemical interactions of Hg and Cs to steel and concrete using spectroscopic techniques under standard conditions; - Evaluate the impact of environmental conditions (temp., salt content, pH, and time) on the physicochemical interactions of Hg and Cs to steel and concrete using spectroscopic techniques. Conclusion and Future Work: Adsorption process depends on the surface morphology. Surface morphology analysis demonstrated that concrete samples had a heterogenous surface. Adsorption of Mercury and Cesium are more favorable onto heterogeneous regions such as edges, grooves, and wrinkles. The mechanism for cation removal by concrete includes surface complexation and ion exchange. Overall adsorption of Mercury was more favorable than Cesium onto concrete. Continuing investigations will be focusing on application considerations such as multicomponent interactions and desorption studies.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRSDate not supplied

Integrated Bosch Process System Models for In-Situ Oxygen and Carbon Production

In-Situ Resource Utilization (ISRU) technology is a vital component to NASA’s mission of a sustainable presence on the Moon and Mars. Local resources can be leveraged to reduce resupply frequency and mass. Elements of the Bosch process, combined with the carbothermal reduction process, can produce oxygen on the lunar surface with minimal consumables. The Bosch process can also produce oxygen on the Martian surface by using the CO 2 -rich environment. Between both systems, adsorption pump, solar thermal energy, carbon formation reactor, and water recovery subsystems are modeled and integrated to create a functional model in MATLAB software. The model is used to simulate performance of the system and reduce mass, power, and volume requirements. This integrated system model provides a tool to scale ISRU technologies for oxygen and carbon production. The MATLAB model is created by developing a system of independent subsystem models that are solved for their quasi-steady state values which can be integrated with respect to time to determine the change in current states. A flexible time stepping method is used to ensure a high level of accuracy during periods of rapid change while still making use of a simple explicit integration method. The flexible time step is calculated for each independent subsystem and the minimum value from those is used as the overall time step. A flexible time step is calculated by dividing a resolution value, or the maximum change per time step, by the variables current rate of change. The maximum value from all points in space is used for subsystem models that contain multiple values. The process is done for every variable that is being monitored in each subsystem and the global minimum is used as that iteration’s timestep. Several assumptions used in the MATLAB model for fluid flow dynamics, such as 1-D gas flow through the sorption pump, are supported by modeling in Ansys Fluent software. The Lunar oxygen production system is outlined in Fig. 1. The carbothermal reduction subsystem uses solar energy to heat a mixture of lunar regolith and carbon powder to produce carbon monoxide. To begin, the carbon monoxide feeds to the modified Bosch subsystem along with hydrogen gas. The reactants then enter the carbon formation reactor where water and carbon powder are produced. Solar thermal energy is used to add energy to the reactor, but waste heat from the carbothermal process is another potential heat source. The water is collected and electrolyzed to produce hydrogen which reenters the Bosch subsystem, and the oxygen is stored for downstream use. The carbon powder is collected and feeds back into the carbothermal subsystem. The Martian oxygen production system uses the full Bosch process and is outlined in Fig 2. A CO 2 adsorption pump thermally cycles to scrub and pressurize CO 2 from the environment. Along with an initial supply of hydrogen, the reactants enter the Reverse Water Gas Shift Reactor (RWGSR) which produces carbon monoxide and water. Carbon monoxide and unreacted hydrogen enter the carbon formation reactor to produce water and carbon powder. The water is collected from both reactors and electrolyzed to reintroduce hydrogen and store oxygen for propellant production or life support. Carbon is removed from the carbon formation reactor and stored. The adsorption pump utilizes rapid cycle temperature swings within a stack of zeolite coated surfaces. The subsystem model solves 1-D quasi-steady conservation laws of the quasi-steady form, shown in Eq. 1, for the gas stream and heat exchange liquid to predict performance parameters such as breakthrough capacity and optimum cycle time. The source term S is used to capture interactions between the fluid flows and the sorbent. A quasi-steady-state scheme is used where no time derivatives appear in the governing equations, except for those in the source terms. This results in an autonomous system, where ∂F/∂x = ƒ(F). The fluxes F are provided at the inlet, and an explicit method is used to solve for the spatial distribution of F. The heat and mass flows to the sorbent are then extracted from the source terms. These flows are numerically integrated to produce a 1-D solution for the system’s state as a function of both time and space. The body of the adsorption pump is separated into two semi-independent models: the heat exchanger fluid flow and gas flow through the zeolite coated surfaces. Both models are solved using the above-described method to find a 1-D solution as a function of space and interact only once a timestep is taken. The interaction point is the sorbent through which all heat transfer between the two models must occur. Sorbent mass adsorption is calculated using the Lagergren model, shown in Eq. 2, where the transfer coefficient, λ D , is found by solving a system of nondimensionalized equations derived by using the heat and mass transfer analogy for transport phenomena. Using Grade 544 Type 13X zeolite as the sorbent material, the equilibrium concentration, θ eq , is calculated using the k-site Langmuir isotherm and fit parameters. Additionally, the enthalpy of adsorption used in the model is computed by interpolation of available data [1]. The subsystem model was validated using the Rapid Cycle Temperature Swing Adsorption (RC-TSA) pump. The solar thermal energy subsystem focuses on a solar concentrator concept with a heat exchanger to heat the reactants before entering the carbon formation reactor. The subsystem model assumes a fixed solar flux and reflector efficiency to calculate the reactant temperature given the incoming temperature, pressure, and exchanger geometry. The receiver is a custom manufactured series of copper blocks with serpentine channels to increase its surface area and the residence time of the reactants to heat up to 550 °C. The subsystem model was validated using a heat exchanger developed at NASA Glenn Research Center (GRC). The solar thermal energy subsystem focuses on a solar concentrator concept with a heat exchanger to heat the reactants before entering the carbon formation reactor. The subsystem model assumes a fixed solar flux and reflector efficiency to calculate the reactant temperature given the incoming temperature, pressure, and exchanger geometry. The receiver is a custom manufactured series of copper blocks with serpentine channels to increase its surface area and the residence time of the reactants to heat up to 550 °C. The subsystem model was validated using a heat exchanger developed at NASA Glenn Research Center (GRC).

In situ Resource Utilization↗
DOE OSTI2016

Collaborative Research: A Model of Partially Ionized Plasma Flows with Kinetic Treatment of Neutral Atoms and Nonthermal Ions

Interactions of flows of partially ionized, magnetized plasma are frequently accompanied by the presence of both thermal and non-thermal (pickup) ion components. Such interactions cannot be modeled using traditional MHD equations and require more advanced approaches to treat them. If a nonthermal component of ions is formed due to charge exchange and collisions between the thermal (core) ions and neutrals, it experiences the action of magnetic field, its distribution function is isotropized, and it soon acquires the velocity of the ambient plasma without being thermodynamically equilibrated. This situation, e. g., takes place in the outer heliosphere –- the part of interstellar space beyond the solar system whose properties are determined by the solar wind interaction with the local interstellar medium. This is also possible in laboratory, at million degrees and above, when plasma is conducting electricity far too well, which makes Ohmic heating ineffective. To attain the target temperatures one needs additional heating eventually playing a dominant role. Among such sources is a so-called neutral particle beam heating. This is a wide-spread technique (Joint European Torus and International Thermonuclear Experimental Reactor experiments) based on the injection of powerful beams of neutral atoms into ohmically preheated plasma. In this project we have investigated the energy and density separation between the thermal and nonthermal components in the solar wind and interstellar plasmas. A new model has been developed in which we solve the ideal MHD equations for mixture of all ions and the kinetic Boltzmann equation to describe the transport of neutral atoms. As a separate capability, we can treat the flow of neutral atoms in a multi-component fashion, where neutral atoms born in each thermodynamically distinct region are governed by the Euler gas dynamic equations. We also describe the behavior of pickup ions either kinetically, using the Fokker--Planck equation, or as a separate fluid. Our numerical simulations have demonstrated that pickup ions play a major role in the interaction of the solar wind and (partially ionized) interstellar medium plasmas. Our teams have investigated the stability of the surface (the heliopause) that separates the solar wind from the local interstellar medium, the transport of galactic cosmic rays, the properties of the heliotail flow, and modifications to the bow wave in front of the heliopause due to charge exchange between the neutral H atoms born in the solar wind and interstellar ions. Modeling results have been validated against observational data, such as obtained by the Interstellar Boundary Explorer (IBEX), and made it possible to shed light on the structure of energetic neutral atom maps created by this spacecraft.. We have also demonstrated that charge-exchange modulated heliosphere is a source of anisotropy of the multi-TeV cosmic ray flux observed in a number of Earth-bound air shower experiments. Newly developed codes are implemented within a Multi-Scale Fluid-Kinetic Simulation Suite (MS-FLUKSS), a publicly available code being developed by our team for over 12 years. MS-FLUKSS scales well up to 160,000 computing cores and has been ported on major supercomputers in the country. Efficient parallelization and data choreography in the continuum simulation modules are provided by Chombo, an adaptive mesh refinement framework managed by Phillip Colella's team at LBNL. We have implemented in-house, hybrid (MPI+OpenMP) parallelization of the kinetic modules that solve the Boltzmann equation with a Monte Carlo method. Currently, the kinetic modules are being rewritten to take advantage of the modern CPU-GPU supercomputer architecture. The scope of the project allowed us to enhance plasma research and education in such broad, multidisciplinary field as physics of partially ionized plasma and its application to space physics and fusion science. Besides the impact on the modeling of complex physical systems, our approach to computational resource management for complex codes utilizing multiple algorithm technologies appears to be a major advance on current approaches. The development of sophisticated resource management will be essential for all future modeling efforts that incorporate a diversity of scales and physical processes. Our effort provided leadership in promoting computational science and plasma physics within the UAH and FIT campuses and, through the training of a broad spectrum of scientists and engineers, fostering new technologies across the country.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Substrate-Driven Catalyst Reducibility for Oxygen Evolution and Its Effect on the Operation of Proton Exchange Membrane Water Electrolyzers

To increase the efficiency of hydrogen production by proton exchange membrane water electrolyzers (PEMWEs), the relationships between the specific activity and stability of the membrane–electrode assembly (MEA) must be clarified. Ir oxide electrodeposited on Ti substrate is used as an oxygen electrode, and its electronic properties and electrochemical behavior in PEMWE operation are observed. The electrode, fabricated through a facile strategy based on annealing in the air atmosphere, enhances the specific oxygen evolution reaction (OER) activity and stability in PEMWE operation. Furthermore, the electronic catalyst–substrate interactions associated with different reducibilities in the heteroatom system are studied. The morphology, electronic properties, and chemical state of the oxygen electrode are investigated through X-ray spectroscopy, microscopy techniques, and computational analyses. Thermal treatment of the catalyst-coated substrate decreases the bulk oxidation state of Ir and increases the surface oxidation state. According to the electrochemical and physical behavior analyses of PEMWEs, the oxygen content in the Ir oxide structure, which defines the OER activity and its stability, is influenced by the crystalline structure and formation of a stable interface between the catalyst and substrate. The outcomes can facilitate the development of strategies for enhancing the performance of PEMWEs and designing rational MEAs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Organic layer formation and sorption of U(VI) on acetamide diethylphosphonate-functionalized mesoporous silica

Acetamide diethylphosphonate (AcPhos)-functionalized silica has been shown to have a high affinity for U(vi) in pH 2-3 nitric acid. Previous work with AcPhos-functionalized silica has focused on actinide and lanthanide extraction under various conditions, but has shown poor reproducibility in the functionalization process. For this work, four AcPhos-functionalized SBA-15 materials were synthesized and evaluated based on their U(vi) sorption capacity and their stability in nitric acid. Materials synthesized using pyridine as a basic catalyst were shown to form a greater fraction of polymeric structures at the silica surface, which correlated with higher structural integrity upon contact with acidic solutions. Single-pulse 31 P and 1 H NMR spectra of these materials show evidence of phosphonic acid groups, as well as hydrogen-bonding interactions either between ligands or with the silica surface. Additionally, these materials were found to have significantly higher U(vi) sorption capacities and K eq values than the materials synthesized without pyridine, most likely due to the ion-exchange properties of the phosphonic acid groups. The 31 P- 31 P DQ-DRENAR NMR technique was used to compare the average strength of dipolar coupling interactions between phosphorus atoms for the four materials. Because the strength of dipolar coupling interactions depends on the number and proximity of neighboring spins, this technique provides information about the average density of ligands on the surface. Finally, the conventional functionalization procedure yielded materials with the lowest average surface ligand density, while those using extended reaction times and the pyridine base catalyst yielded materials with higher surface ligand densities.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Synergistic promotion of transition metal ion-exchange in TiO 2 nanoarray-based monolithic catalysts for the selective catalytic reduction of NO x with NH 3

TiO 2 supported catalysts have been widely studied for the selective catalytic reduction (SCR) of NO x ; however, comprehensive understanding of synergistic interactions in multi-component SCR catalysts is still lacking. For this work, transition metal elements (V, Cr, Mn, Fe, Co, Ni, Cu, La, and Ce) were loaded onto TiO 2 nanoarrays via ion-exchange using protonated titanate precursors. Amongst these catalysts, Mn-doped catalysts outperform the others with satisfactory NO conversion and N 2 selectivity. Cu co-doping into the Mn-based catalysts promotes their low-temperature activity by improving reducibility, enhancing surface Mn 4+ species and chemisorbed labile oxygen, and elevating the adsorption capacity of NH 3 and NO x species. While Ce co-doping with Mn prohibits the surface adsorption and formation of NH 3 and NO x derived species, it boosts the N 2 selectivity at high temperatures. By combining Cu and Ce as doping elements in the Mn-based catalysts, both the low-temperature activity and the high-temperature N 2 selectivity are enhanced, and the Langmuir–Hinshelwood reaction mechanism was proved to dominate in the trimetallic Cu–Ce–5Mn/TiO 2 catalysts due to the low energy barrier.

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

Comparing different density-matrix expansions for long-range pion exchange

Empirical energy density functionals (EDFs) are generally successful in describing nuclear properties across the table of nuclides. But their limitations motivate using the density-matrix expansion (DME) to embed long-range pion interactions into a Skyrme functional. Recent results on the impact of the pion were both encouraging and puzzling, necessitating a careful re-examination of the DME implementation. In this study, we take the first steps, focusing on two-body scalar terms in the DME. Exchange energies with long-range one-pion contributions are well approximated by all DME implementations considered, with preference for variants that do not truncate at two derivatives in every EDF term. The use of the DME for chiral pion contributions is therefore supported by this investigation. For scalar-isovector energies it is important to treat neutrons and protons separately. The results are found to apply under broad conditions, although self-consistency is not yet tested.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Deuteron off-resonance rotating frame relaxation for the characterization of slow motions in rotating and static solid-state proteins

Here, we demonstrate the feasibility of deuterium solid-state NMR off-resonance rotating frame relaxation measurements for studies of slow motions in biomolecular solids. The pulse sequence, which includes adiabatic pulses for magnetization alignment, is illustrated for static and magic-angle spinning conditions away from rotary resonances. We apply the measurements for three systems with selective deuterium labels at methyl groups: a) a model compound, Fluorenylmethyloxycarbonyl methionine-D 3 amino acid, for which the principles of the measurements and corresponding motional modeling based on rotameric interconversions are demonstrated; b) amyloid-β 1-40 fibrils labeled at a single alanine methyl group located in the disordered N-terminal domain. This system has been extensively studied in prior work and here serves as a test of the method for complex biological systems. The essential features of the dynamics consist of large-scale rearrangements of the disordered N-terminal domain and the conformational exchange between the free and bound forms of the domain, the latter one due to transient interactions with the structured core of the fibrils. and c) a 15-residue helical peptide which belongs to the predicted α-helical domain near the N-terminus of apolipoprotein B. The peptide is solvated with triolein and incorporates a selectively labeled leucine methyl groups. The method permits model refinement, indicating rotameric interconversions with a distribution of rate constants.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Hybrid DFT investigation of the energetics of Mg ion diffusion in α-MoO 3

We report that rechargeable batteries that utilize divalent Mg ions as the charge carrier species can in principle achieve substantially greater volumetric energy densities than conventional Li-ion batteries. One significant impediment to the development of commercially viable Mg-ion batteries is the slow rate of Mg ion diffusion through otherwise promising cathode materials. Accurate prediction of the activation energies associated with this diffusion process using density functional theory (DFT) is especially challenging due to self-interaction errors intrinsic to DFT that lead to over-delocalization of the d-electrons. One effective but highly computationally demanding approach to reducing self-interaction errors is the use of hybrid functionals, which incorporate a fraction of exact Hartree–Fock exchange. In this work, we assess the effects of exact exchange on computed activation energies for ion diffusion in one potential cathode material, α-MoO 3 . In contrast to previous studies that primarily utilize non-hybrid functionals, we perform nudged elastic band calculations in which the nuclear coordinates are fully converged using both hybrid functionals and k-point sampling. Additionally, it is found that while non-hybrid functionals indicate the existence of thermodynamically accessible channels for bulk Mg ion diffusion in all three dimensions, hybrid functionals predict that some of these channels are largely inaccessible under typical charge/discharge conditions. Furthermore, it is demonstrated that certain commonly used approximations for incorporating the effects of Hartree–Fock exchange are inadequate for this system, including DFT+U calculations and the use of single-point hybrid calculations using atomic positions obtained using non-hybrid functionals.

25 ENERGY STORAGE↗
DOE OSTI2020

Absolute crystal and magnetic chiralities in the langasite compound Ba 3 NbFe 3 Si 2 O 14 determined by polarized neutron and x-ray scattering

Here, we present a combined polarized neutron and x-ray scattering study on two enantiopure langasite single crystals aimed at the determination of their absolute structural and magnetic chiralities and the coupling between them. Our respective data sets unambiguously reveal two samples of opposite structural chirality, where the magnetic handedness is pinned by the structural one. Simple energy considerations of the magnetic exchange and single-ion anisotropy parameters reveal that it is not the Dzyaloshinskii-Moriya interaction but the local single-ion anisotropy on a triangular plaquette which plays a key role in stabilizing one of the two magnetic helices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Computation of high-frequency magnetoelastic waves in layered materials

Here, the direct calculation of magnetoelastic wave dispersion in layered media is presented using an efficient, accurate computational technique. The governing, coupled equations for elasticity and magnetism, the Navier and Landau-Lifshitz equations, respectively, are linearized to form a quadratic eigenvalue problem that determines a complex web of wave-number–frequency dispersion branches and their corresponding mode profiles. Numerical discretization of the eigenvalue problem via a spectral collocation method (SCM) is employed to determine the complete dispersion maps for both a single, finite-thickness magnetic layer and a finite magnetic-nonmagnetic double-layer. The SCM, previously used to study elastic waves in nonmagnetic media, is fast, accurate, and adaptable to a variety of sample configurations and geometries. Emphasis is placed on the extremely high-frequency regimes being accessed in ultrafast magnetism experiments. The dispersion maps and modes provide insight into how energy propagates through the coupled system, including how energy can be transferred between elastic- and magnetic-dominated waves as well as between different layers. The numerical computations for a single layer are further understood by a simplified analytical calculation in the high-frequency, exchange-dominated regime where the resonance condition required for energy exchange (an anticrossing) between quasi-elastic and quasi-magnetic dispersion branches is determined. Nonresonant interactions are shown to be well approximated by the dispersion of uncoupled elastic and magnetic waves. The methods and results provide fundamental theoretical tools to model and understand current and future magnetic devices powering spintronic innovation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗