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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 1,801 records · Page 100
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Chiral Spin Textures in Amorphous Iron–Germanium Thick Films

Topological solitary fields, such as magnetic and polar skyrmions, are envisioned to revolutionize microelectronics. These configurations have been stabilized in solid-state materials with a global inversion symmetry breaking, which translates in magnetic materials into a vector spin exchange known as the Dzyaloshinskii-Moriya interaction (DMI), as well as spin chirality selection and isotropic solitons. This work reports experimental evidence of 3D chiral spin textures, such as helical spins and skyrmions with different chirality and topological charge, stabilized in amorphous Fe-Ge thick films. Overall, these results demonstrate that structurally and chemically disordered materials with a random DMI can resemble inversion symmetry broken systems with similar magnetic properties, moments, and states. Disordered systems are distinguished from systems with global inversion symmetry breaking by their degenerate spin chirality that allows for forming isotropic and anisotropic topological spin textures at remanence, while offering greater flexibility in materials synthesis, voltage, and strain manipulation.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Oxygen–Chlorine Chemisorption Scaling for Seawater Electrolysis on Transition Metals: The Role of Redox

To clarify what controls species oxidation selectivity in seawater electrolysis, density functional theory (DFT) is used to identify chemisorption enthalpy trends and scaling relations for the simplest relevant adsorbates (O, Cl, and H) on relevant surfaces of 3d transition metals, as well as Pd and Pt, in face-centered-cubic and, if different, their ground-state crystal structures. Approximations are tested for electron exchange-correlation (XC) and van der Waals interactions to assess their ability to reproduce experimental adsorption enthalpies of H and O on Pt(111). The vdW-uncorrected generalized gradient approximation to XC of Perdew, Burke, and Ernzerhof (PBE) agrees most closely with experiments. Using DFT-PBE thereafter, it is determined that the O chemisorption enthalpy on this wide range of transition-metal surfaces is proportional to the sum of first and second atomic ionization energies, akin to a Born–Haber cycle for a redox reaction, indicating that metal redox activity controls O chemisorption strength. Then it is shown that the O and Cl chemisorption enthalpies are strongly correlated, suggesting that the transition metals considered will oxidize unselectively water and Cl – . This strong correlation appears also for crystal reduction potentials of binary oxides and chlorides, indicating a fundamental challenge for future seawater electrode materials design.

08 HYDROGEN↗
DOE OSTI2018

Contrasting drivers and trends of coniferous and deciduous tree growth in interior Alaska

Abstract The boreal biome represents approximately one third of the world's forested area and plays an important role in global biogeochemical and energy cycles. Numerous studies in boreal Alaska have concluded that growth of black and white spruce is declining as a result of temperature‐induced drought stress. The combined evidence of declining spruce growth and changes in the fire regime that favor establishment of deciduous tree species has led some investigators to suggest the region may be transitioning from dominance by spruce to dominance by deciduous forests and/or grasslands. Although spruce growth trends have been extensively investigated, few studies have evaluated long‐term radial growth trends of the dominant deciduous species (Alaska paper birch and trembling aspen) and their sensitivity to moisture availability. We used a large and spatially extensive sample of tree cores from interior Alaska to compare long‐term growth trends among contrasting tree species (white and black spruce vs. birch and aspen). All species showed a growth peak in the mid‐1940s, although growth following the peak varied strongly across species. Following an initial decline from the peak, growth of white spruce showed little evidence of a trend, while black spruce and birch growth showed slight growth declines from ~1970 to present. Aspen growth was much more variable than the other species and showed a steep decline from ~1970 to present. Growth of birch, black and white spruce was sensitive to moisture availability throughout most of the tree‐ring chronologies, as evidenced by negative correlations with air temperature and positive correlations with precipitation. However, a positive correlation between previous July precipitation and aspen growth disappeared in recent decades, corresponding with a rise in the population of the aspen leaf miner ( Phyllocnistis populiella ), an herbivorous moth, which may have driven growth to a level not seen since the early 20th century. Our results provide important historical context for recent growth and raise questions regarding competitive interactions among the dominant tree species and exchanges of carbon and energy in the warming climate of interior Alaska.

Cahoon, Sean M. P.↗
DOE OSTI2024

Probing bottom-associated production of a TeV scale scalar decaying to a top quark and dark matter at the LHC

Abstract A minimal non-thermal dark matter model that can explain both the existence of dark matter and the baryon asymmetry in the universe is studied. It requires two color-triplet, iso-singlet scalars with$$ \mathcal{O}\left(\textrm{TeV}\right) $$ O TeV masses and a singlet Majorana fermion with a mass of$$ \mathcal{O}\left(\textrm{GeV}\right) $$ O GeV . The fermion becomes stable and can play the role of the dark matter candidate. We consider the fermion to interact with a top quark via the exchange of QCD-charged scalar fields coupled dominantly to third generation fermions. The signature of a single top quark production associated with a bottom quark and large missing transverse momentum opens up the possibility to search for this type of model at the LHC in a way complementary to existing monotop searches.

Physics↗
DOE OSTI2017

Zero-range effective field theory for resonant wino dark matter. Part I. Framework

The most dramatic “Sommerfeld enhancements” of neutral-wino-pair annihilation occur when the wino mass is near a critical value where there is a zero-energy S-wave resonance at the neutral-wino-pair threshold. Near such a critical mass, low-energy winos can be described by a zero-range effective field theory in which the winos interact nonperturbatively through a contact interaction. The effective field theory is controlled by a renormalization-group fixed point at which the neutral and charged winos are degenerate in mass and their scattering length is infinite. The parameters of the zero-range effective field theory can be determined by matching wino-wino scattering amplitudes calculated by solving the Schrödinger equation for winos interacting through a potential due to the exchange of weak gauge bosons. If the wino mass is larger than the critical value, the resonance is a wino-pair bound state. As a result, the power of the zero-range effective field theory is illustrated by calculating the rate for formation of the bound state in the collision of two neutral winos through the emission of two soft photons.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2012

Single crystal to single crystal transition in (10, 3)-d framework with pyrazine-2-carboxylate ligand: Synthesis, structures and magnetism

Assembling of pyrazine-2-carboxylate (Pzc) acid with nickel chlorine under solvothermal condition with MeOH as solvent gave a porous complex 1 {l_brace}[Ni(Pzc)ClH{sub 2}O]{center_dot}MeOH{r_brace}{sub n} with 1D channels. In 1 the ligands and metal ions are connected by three of each other and a rare (10,3)-d topology net is gained. The MeOH molecules filled in the 1D channels as guests. It is interesting that 1 undergoes a single-crystal-to-single-crystal transformation to another complex 2 when the guest MeOH molecules in the channels are exchanged by water molecules. Magnetic study indicates anti-ferromagnetic couplings exist in the two complexes and the guest exchange in the complex has little influence on the magnetism. - Graphical abstract: A porous complex 1 with rare (10,3)-d net was gained, and 1 underwent a single-crystal-to-single-crystal transformation to another phase 2. Highlights: Black-Right-Pointing-Pointer New (10,3)-d net was obtained with pyrazine-2-carboxylate ligands as a triangular node. Black-Right-Pointing-Pointer The complex 1 has a 1D channel filled with methanol molecules as guests. Black-Right-Pointing-Pointer 1 could undergo SCSC structural transition to 2 after guests exchanged. Black-Right-Pointing-Pointer Antiferromagnetic interactions were found in 1 and 2.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Magnetic Mn and Co complexes with a large polycyclic aromatic substituted nitronylnitroxide.

2-(1'-Pyrenyl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazole-3-oxide-1-oxyl (PyrNN) was reacted with M(hfac){sub 2} (M = Mn(II) and Co(II), hfac = hexafluoracetylacetonate) to give two isostructural ML{sub 2} stoichiometry M(hfac){sub 2}(PyrNN){sub 2} complexes and a ML stoichiometry one-dimensional (1-D) polymer chain complex [Mn(hfac){sub 2}(PyrNN)]. The ML{sub 2} complexes have similar crystal structures with monoclinic unit cells, in which one NO unit from each PyrNN ligand is bonded to the transition metal on cis vertices of a distorted octahedron. The major magnetic interactions are intracomplex metal-to-radical exchange (J), and intermolecular exchange across a close contact between the uncoordinated NO units (J'). For M = Mn(II) an approximate chain model fit gives g = 2.0, J = (-)125 cm{sup -1} and J' = (-)49 cm{sup -1}; for M = Co(II), g = 2.4, J = (-)180 cm{sup -1}, and J' = (-)70 cm{sup -1}. Hybrid density functional theory (DFT) computations modeling the intermolecular exchange by using only the radical units across the close contact are in good accord with the estimated values of J'. The chain type complex structure shows solvent incorporation for overall structure [Mn(hfac){sub 2}(PyrNN)]{sub n} {center_dot} 0.5(CHCl{sub 3}) {center_dot} 0.5(C{sub 7}H{sub 16}). Both NO groups of the PyrNN ligand are complexed to form helical chains, with very strong metal to radical antiferromagnetic exchange that gives overall ferrimagnetic behavior.

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

Understanding the hydrological response of a headwater-dominated catchment by analysis of distributed surface–subsurface interactions

Abstract We computationally explore the relationship between surface–subsurface exchange and hydrological response in a headwater-dominated high elevation, mountainous catchment in East River Watershed, Colorado, USA. In order to isolate the effect of surface–subsurface exchange on the hydrological response, we compare three model variations that differ only in soil permeability. Traditional methods of hydrograph analysis that have been developed for headwater catchments may fail to properly characterize catchments, where catchment response is tightly coupled to headwater inflow. Analyzing the spatially distributed hydrological response of such catchments gives additional information on the catchment functioning. Thus, we compute hydrographs, hydrological indices, and spatio-temporal distributions of hydrological variables. The indices and distributions are then linked to the hydrograph at the outlet of the catchment. Our results show that changes in the surface–subsurface exchange fluxes trigger different flow regimes, connectivity dynamics, and runoff generation mechanisms inside the catchment, and hence, affect the distributed hydrological response. Further, changes in surface–subsurface exchange rates lead to a nonlinear change in the degree of connectivity—quantified through the number of disconnected clusters of ponding water—in the catchment. Although the runoff formation in the catchment changes significantly, these changes do not significantly alter the aggregated streamflow hydrograph. This hints at a crucial gap in our ability to infer catchment function from aggregated signatures. We show that while these changes in distributed hydrological response may not always be observable through aggregated hydrological signatures, they can be quantified through the use of indices of connectivity.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Quantum chemical topology and natural bond orbital analysis of M–O covalency in M(OC 6 H 5 ) 4 (M = Ti, Zr, Hf, Ce, Th, Pa, U, Np)

Covalency is complex yet central to our understanding of chemical bonding, particularly in the actinide series. In this work, we assess covalency in a series of isostructural d and f transition element compounds M(OC 6 H 5 ) 4 (M = Ti, Zr, Hf, Ce, Th, Pa, U, Np) using scalar relativistic hybrid density functional theory in conjunction with the Natural Bond Orbital (NBO), quantum theory of atoms in molecules (QTAIM) and interacting quantum atoms (IQA) approaches. The IQA exchange–correlation covalency metric is evaluated for the first time for actinides other than uranium, in order to assess its applicability in the 5f series. It is found to have excellent correlation with NBO and QTAIM covalency metrics, making it a promising addition to the computational toolkit for analysing metal–ligand bonding. Our range of metrics agree that the actinide-oxygen bonds are the most covalent of the elements studied, with those of the heavier group 4 elements the least. Within the early actinide series, Th stands apart from the other three elements considered, being consistently the least covalent.

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

Pressure and temperature dependences of the canting angle and increase in the magnetic ordering temperature, T c ( P ), for the weak ferromagnet Li + [TCNE]˙ – (TCNE = tetracyanoethylene)

The hydrostatic pressure dependence of the magnetic ordering temperature, T c (P), for the interpenetrating, diamondoid lattice-structured, weak ferromagnet (= canted antiferromagnet) Li + [TCNE]˙ – (TCNE = tetracyanoethylene) reversibly increases from 20.9 to 23.4 K at 9.73 kbar, an increase of 12% with a rate of increase, dT c /dP, of 0.27 K kbar –1 . The 5 T magnetization increased by 672% from 186 emu Oe mol –1 at ambient pressure to an average of 1440 emuOe mol –1 upon application of pressure. The remanent magnetization initially increases 30% from 10.8 to 14.0 emuOe mol –1 from ambient to 0.06 kbar, and increases further by 6% to a maximum of 14.8 emuOe mol –1 at 0.56 kbar before declining by 22% to 11.5 emuOe mol –1 at 9.73 kbar. The pressure-dependent coercive field, H cr (P), initially decreases by 42% from 31.1 Oe at ambient pressure to 18 Oe at 0.06 kbar, then increases to 52 Oe at 9.73 kbar. The canting angle, α, increases by 28% from 0.52° to 0.66° at 0.06 kbar, then decreases by 23% to 0.51° at 9.73 kbar, as well as increases by 2% from 0.536° to 0.548° from 1.8 to 2.5 K, before decreasing by 79% to 0.117° at 19 K. The interlattice interactions are attributed to be the primary exchange mechanism. Furthermore, α(T) and α(P) have similar dependencies that are attributed to a competition between an increase and a decrease in the intra- and interlayer C … N interlattice separations as the temperature and pressure increases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Electronic structure of magnetic semiconductor CdCr{sub 2}Te{sub 4}: A possible spin-dependent symmetry filter

We present a theoretical investigation of the electronic and magnetic structure of spinel CdCr{sub 2}Te{sub 4} using density functional theory, its extensions via onsite Hubbard U interactions, and a screened-hybrid-functional exchange potential. We find that the ground state is semiconducting within the latter approach, and within this magnetic-semiconducting system, we compute the complex band structure, finding a slowly decaying evanescent Δ{sup ~}{sub 1} state possibly suitable for realizing a spin-dependent symmetry filter effect.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Perfect spin-valley filter controlled by electric field in ferromagnetic silicene

The spin-valley currents in silicene-based normal/sublattice-dependent ferromagnetic/normal junction are investigated. Unlike that in graphene, the pseudo Dirac mass in silicene is generated by spin-orbit interaction and tunable by applying electric or exchange fields into it. This is due to silicon-based honeycomb lattice having buckled structure. As a result, it is found that the junction leads to currents perfectly split into four groups, spin up (down) in k- and k{sup ′}-valleys, when applying different values of the electric field, considered as a perfect spin-valley polarization (PSVP) for electronic application. The PSVP is due to the interplay of spin-valley-dependent Dirac mass and chemical potential in the barrier. The PSVP also occurs only for the energy comparable to the spin-orbit energy gap. This work reveals potential of silicene for spinvalleytronics applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Origin of molecular conformational stability: Perspectives from molecular orbital interactions and density functional reactivity theory

To have a quantitative understanding about the origin of conformation stability for molecular systems is still an unaccomplished task. Frontier orbital interactions from molecular orbital theory and energy partition schemes from density functional reactivity theory are the two approaches available in the literature that can be used for this purpose. In this work, we compare the performance of these approaches for a total of 48 simple molecules. We also conduct studies to flexibly bend bond angles for water, carbon dioxide, borane, and ammonia molecules to obtain energy profiles for these systems over a wide range of conformations. We find that results from molecular orbital interactions using frontier occupied orbitals such as the highest occupied molecular orbital and its neighbors are only qualitatively, at most semi-qualitatively, trustworthy. To obtain quantitative insights into relative stability of different conformations, the energy partition approach from density functional reactivity theory is much more reliable. We also find that the electrostatic interaction is the dominant descriptor for conformational stability, and steric and quantum effects are smaller in contribution but their contributions are indispensable. Stable molecular conformations prefer to have a strong electrostatic interaction, small molecular size, and large exchange-correlation effect. This work should shed new light towards establishing a general theoretical framework for molecular stability.

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

Communication: First-principles evaluation of alkali ion adsorption and ion exchange in pure silica LTA zeolite

Utilizing first-principles calculations, we studied the adsorption of alkali ions in pure silica Linde Type A (LTA) zeolite. The probability of adsorbing alkali ions from solution and the driving force for ion exchange between Na + and other alkali ions at the different adsorption sites were analyzed. From the calculated ion exchange isotherms, we show that it is possible to exchange Na + with K + and Rb + in water, but that is not the case for systems in a vacuum. We additionallly demonstrate that a solvation model should be used for the accurate representation of ion exchange in an LTA and that dispersion interactions should be introduced with care.

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

Taming the fixed-node error in diffusion Monte Carlo via range separation

By combining density-functional theory (DFT) and wave function theory via the range separation (RS) of the interelectronic Coulomb operator, we obtain accurate fixed-node diffusion Monte Carlo (FN-DMC) energies with compact multi-determinant trial wave functions. In particular, we combine here short-range exchange-correlation functionals with a flavor of selected configuration interaction known as configuration interaction using a perturbative selection made iteratively (CIPSI), a scheme that we label RS-DFT-CIPSI. One of the take-home messages of the present study is that RS-DFT-CIPSI trial wave functions yield lower fixed-node energies with more compact multi-determinant expansions than CIPSI, especially for small basis sets. Indeed, as the CIPSI component of RS-DFT-CIPSI is relieved from describing the short-range part of the correlation hole around the electron-electron coalescence points, the number of determinants in the trial wave function required to reach a given accuracy is significantly reduced as compared to a conventional CIPSI calculation. Importantly, by performing various numerical experiments, we evidence that the RS-DFT scheme essentially plays the role of a simple Jastrow factor by mimicking short-range correlation effects, hence avoiding the burden of performing a stochastic optimization. Considering the 55 atomization energies of the Gaussian-1 benchmark set of molecules, we show that using a fixed value of mu = 0.5 bohr(-1) provides effective error cancellations as well as compact trial wave functions, making the present method a good candidate for the accurate description of large chemical systems.

Scemama, Anthony↗
DOE OSTI2012

Unique Ganglioside Recognition Strategies for Clostridial Neurotoxins

Botulinum neurotoxins (BoNTs) and tetanus neurotoxin are the causative agents of the paralytic diseases botulism and tetanus, respectively. The potency of the clostridial neurotoxins (CNTs) relies primarily on their highly specific binding to nerve terminals and cleavage of SNARE proteins. Although individual CNTs utilize distinct proteins for entry, they share common ganglioside co-receptors. Here, we report the crystal structure of the BoNT/F receptor-binding domain in complex with the sugar moiety of ganglioside GD1a. GD1a binds in a shallow groove formed by the conserved peptide motif E ... H ... SXWY ... G, with additional stabilizing interactions provided by two arginine residues. Comparative analysis of BoNT/F with other CNTs revealed several differences in the interactions of each toxin with ganglioside. Notably, exchange of BoNT/F His-1241 with the corresponding lysine residue of BoNT/E resulted in increased affinity for GD1a and conferred the ability to bind ganglioside GM1a. Conversely, BoNT/E was not able to bind GM1a, demonstrating a discrete mechanism of ganglioside recognition. These findings provide a structural basis for ganglioside binding among the CNTs and show that individual toxins utilize unique ganglioside recognition strategies.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Two alternative binding mechanisms connect the protein translocation Sec71-Sec72 complex with heat shock proteins

The biosynthesis of many eukaryotic proteins requires accurate targeting to and translocation across the endoplasmic reticulum membrane. Post-translational protein translocation in yeast requires both the Sec61 translocation channel, and a complex of four additional proteins: Sec63, Sec62, Sec71, and Sec72. The structure and function of these proteins are largely unknown. This pathway also requires the cytosolic Hsp70 protein Ssa1, but whether Ssa1 associates with the translocation machinery to target protein substrates to the membrane is unclear. Here, we use a combined structural and biochemical approach to explore the role of Sec71-Sec72 subcomplex in post-translational protein translocation. To this end, we report a crystal structure of the Sec71-Sec72 complex, which revealed that Sec72 contains a tetratricopeptide repeat (TPR) domain that is anchored to the endoplasmic reticulum membrane by Sec71. We also determined the crystal structure of this TPR domain with a C-terminal peptide derived from Ssa1, which suggests how Sec72 interacts with full-length Ssa1. Surprisingly, Ssb1, a cytoplasmic Hsp70 that binds ribosome-associated nascent polypeptide chains, also binds to the TPR domain of Sec72, even though it lacks the TPR-binding C-terminal residues of Ssa1. We demonstrate that Ssb1 binds through its ATPase domain to the TPR domain, an interaction that leads to inhibition of nucleotide exchange. Taken together, our results suggest that translocation substrates can be recruited to the Sec71-Sec72 complex either post-translationally through Ssa1 or co-translationally through Ssb1.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Recent progress in the synthesis of metal–organic frameworks

Metal–organic frameworks (MOFs) have attracted considerable attention for various applications due to their tunable structure, porosity and functionality. In general, MOFs have been synthesized from isolated metal ions and organic linkers under hydrothermal or solvothermal conditions via one-spot reactions. The emerging precursor approach and kinetically tuned dimensional augmentation strategy add more diversity to this field. In addition, to speed up the crystallization process and create uniform crystals with reduced size, many alternative synthesis routes have been explored. Recent advances in microwave-assisted synthesis and electrochemical synthesis are presented in this review. In recent years, post-synthetic approaches have been shown to be powerful tools to synthesize MOFs with modified functionality, which cannot be attained via de novo synthesis. In this study, some current accomplishments of post-synthetic modification (PSM) based on covalent transformations and coordinative interactions as well as post-synthetic exchange (PSE) in robust MOFs are provided.

36 MATERIALS SCIENCE↗

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