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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

The type II Weyl semimetals at low temperatures: Chiral anomaly, elastic deformations, zero sound

We consider the properties of the type II Weyl semimetals at low temperatures basing on the particular tight-binding model. In the presence of electric field directed along the line connecting the Weyl points of opposite chirality the occupied states flow along this axis giving rise to the creation of electron–hole pairs. The electrons belong to a vicinity of one of the two type II Weyl points while the holes belong to the vicinity of the other. This process may be considered as the manifestation of the chiral anomaly that exists without any external magnetic field. It may be observed experimentally through the measurement of conductivity. Next, we consider the modification of the theory in the presence of elastic deformations. In the domain of the considered model, where it describes the type I Weyl semimetals the elastic deformations lead to the appearance of emergent gravity. In the domain of the type II Weyl semimetals the form of the Fermi surface is changed due to the elastic deformations, and its fluctuations represent the special modes of the zero sound. We find that there is one to one correspondence between them and the sound waves of the elasticity theory. Next, we discuss the influence of the elastic deformations on the conductivity. The particularly interesting case is when our model describes the intermediate state between the type I and the type II Weyl semimetal. Then without the elastic deformations there are the Fermi lines instead of the Fermi points/Fermi surface, while the DC conductivity vanishes. However, even small elastic deformations may lead to the appearance of large conductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Measurement of the e{sup +}e{sup −} → ηK{sup +}K{sup −} Cross Section by Means of the SND Detector

The cross section for the process e{sup +}e{sup −} → ηK{sup +}K{sup −} wasmeasured at c.m. energies in the range between 1.56 and 2.00 GeV in an experiment with the SND detector at the VEPP-2000 e{sup +}e{sup −} collider. The invariant-mass distribution of kaon pairs is consistent with the hypothesis that the transition through the ηφ intermediate state makes a dominant contribution to the transition in question.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

Preformed template fluctuations promote fibril formation: Insights from lattice and all-atom models

Fibril formation resulting from protein misfolding and aggregation is a hallmark of several neurodegenerative diseases such as Alzheimer’s and Parkinson’s diseases. Despite the fact that the fibril formation process is very slow and thus poses a significant challenge for theoretical and experimental studies, a number of alternative pictures of molecular mechanisms of amyloid fibril formation have been recently proposed. What seems to be common for the majority of the proposed models is that fibril elongation involves the formation of pre-nucleus seeds prior to the creation of a critical nucleus. Once the size of the pre-nucleus seed reaches the critical nucleus size, its thermal fluctuations are expected to be small and the resulting nucleus provides a template for sequential (one-by-one) accommodation of added monomers. The effect of template fluctuations on fibril formation rates has not been explored either experimentally or theoretically so far. In this paper, we make the first attempt at solving this problem by two sets of simulations. To mimic small template fluctuations, in one set, monomers of the preformed template are kept fixed, while in the other set they are allowed to fluctuate. The kinetics of addition of a new peptide onto the template is explored using all-atom simulations with explicit water and the GROMOS96 43a1 force field and simple lattice models. Our result demonstrates that preformed template fluctuations can modulate protein aggregation rates and pathways. The association of a nascent monomer with the template obeys the kinetics partitioning mechanism where the intermediate state occurs in a fraction of routes to the protofibril. It was shown that template immobility greatly increases the time of incorporating a new peptide into the preformed template compared to the fluctuating template case. This observation has also been confirmed by simulation using lattice models and may be invoked to understand the role of template fluctuations in slowing down fibril elongation in vivo.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Modelling current-induced magnetization switching in Heusler alloy Co{sub 2}FeAl-based spin-valve nanopillar

We investigated the current-induced magnetization switching in a Heusler alloy Co{sub 2}FeAl-based spin-valve nanopillar by using micromagnetic simulations. We demonstrated that the elimination of the intermediate state is originally resulted from the decease of effective magnetic anisotropy constant. The magnetization switching can be achieved at a small current density of 1.0 × 10{sup 4} A/cm{sup 2} by increasing the demagnetization factors of x and y axes. Based on our simulation, we found magnetic anisotropy and demagnetization energies have different contributions to the magnetization switching.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2010

Angular correlations from particle-particle propagation in symmetric nuclear matter

Angular correlations arising from particle-particle propagation in nuclear matter are presented. Their account emerges from an exact treatment of the Pauli blocking on intermediate states while retaining the angular structure of the energy denominator. As a result, a correlation form factor appears from the Cauchy principal-value of the particle-particle propagator, while the imaginary part becomes structurally different from those in Lippmann-Schwinger-type equations. In selfconsistent runs these features alter the behavior of the mass operator near the Fermi surface, modifying the saturation properties of infinite nuclear matter.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2014

Evolution of the electron energy distribution function during genesis of breakdown plasma

During the process of plasma initiation by an electromagnetic wave, it is found that the electron energy distribution function (EEDF) that is initially Maxwellian with the most probable energy at room temperature, evolves with time and tends toward a Bi-Maxwellian – indicating attainment of thermodynamic equilibrium in the individual electron populations prior to breakdown, with a significant increase in hot electron density. In the intermediate states during the evolution, however, non-equilibrium processes are prevalent under fast pulse excitation and the EEDF initially exhibits substantial deviation from a Maxwellian. An analysis of the deviation has been carried out by optimizing the residual sum of squares of the probabilities obtained from the simulation and a fitted Maxwellian curve. The equilibrium regain time defined as the time required to attain thermodynamic equilibrium again, is investigated as a function of neutral pressure, wave electric, and external magnetostatic fields.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2011

Exciton formation as a rate limiting step for charge recombination in disordered organic molecules or polymers

The exciton formation (direct charge recombination) is studied and quantified as a function of material physical-properties such as the exciton binding energy, the exciton lifetime, and the mechanism causing the electronic disorder. By using a model that is an extension of a charge transport model [Y. Preezant and N. Tessler, Phys. Rev. B 74, 235202 (2006)] we are able to compare the direct exciton formation rate with the one predicted by the Langevin model. Using reasonable material parameters we find that in many cases the overall balance between free charge carrier and excitons is significantly affected by the exciton formation rate with its values being significantly low compared to the Langevin rate. We also find that in order to describe the complete recombination process it is important to introduce an intermediate state which we term exciton-precursor. This is in contrast to the common practice of using the Langevin model which embeds the assumption that the exciton formation rate is negligibly fast. The relations found between the physical-properties and the recombination rate can explain why certain materials exhibit Langevin rate while others exhibit significantly suppressed rates. This would eventually lead to the design of new materials better suited for either photocells or light-emitting diodes.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2013

Effect of confinement on the solid-liquid coexistence of Lennard-Jones Fluid

The solid-liquid coexistence of a Lennard-Jones fluid confined in slit pores of variable pore size, H, is studied using molecular dynamics simulations. Three-stage pseudo-supercritical transformation path of Grochola [J. Chem. Phys. 120(5), 2122 (2004)] and multiple histogram reweighting are employed for the confined system, for various pore sizes ranging from 20 to 5 molecular diameters, to compute the solid-liquid coexistence. The Gibbs free energy difference is evaluated using thermodynamic integration method by connecting solid-liquid phases under confinement via one or more intermediate states without any first order phase transition among them. Thermodynamic melting temperature is found to oscillate with wall separation, which is in agreement with the behavior seen for kinetic melting temperature evaluated in an earlier study. However, thermodynamic melting temperature for almost all wall separations is higher than the bulk case, which is contrary to the behavior seen for the kinetic melting temperature. The oscillation founds to decay at around H = 12, and beyond that pore size dependency of the shift in melting point is well represented by the Gibbs-Thompson equation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Melting transition of Lennard-Jones fluid in cylindrical pores

Three-stage pseudo-supercritical transformation path and multiple-histogram reweighting technique are employed for the determination of solid-liquid coexistence of the Lennard-Jones (12-6) fluid, in a structureless cylindrical pore of radius, R, ranging from 4 to 20 molecular diameters. The Gibbs free energy difference is evaluated using thermodynamic integration method by connecting solid and liquid phases under confinement via one or more intermediate states without any first order phase transition among them. The thermodynamic melting temperature, T{sub m}, is found to oscillate for pore size, R < 8, which is in agreement with the behavior observed for the melting temperature in slit pores. However, T{sub m} for almost all pore sizes is less than the bulk case, which is contrary to the behavior seen for the slit pore. The oscillation in T{sub m} decays at around pore radius R = 8, and beyond that shift in the melting temperature with respect to the bulk case is in line with the prediction of the Gibbs-Thomson equation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Fermi 130 GeV gamma-ray excess and dark matter annihilation in sub-haloes and in the Galactic centre

We analyze publicly available Fermi-LAT high-energy gamma-ray data and confirm the existence of clear spectral feature peaked at E{sub γ} = 130 GeV. Scanning over the Galaxy we identify several disconnected regions where the observed excess originates from. Our best optimized fit is obtained for the central region of Galaxy with a clear peak at 130 GeV with local statistical significance 4.5σ. The observed excess is not correlated with Fermi bubbles. We compute the photon spectra induced by dark matter annihilations into two and four standard model particles, the latter via two light intermediate states, and fit the spectra with data. Since our fits indicate sharper and higher signal peak than in the previous works, data favors dark matter direct two-body annihilation channels into photons or other channels giving only line-like spectra. If Einasto halo profile correctly predicts the central cusp of Galaxy, dark matter annihilation cross-section to two photons is of order ten percent of the standard thermal freeze-out cross-section. The large dark matter two-body annihilation cross-section to photons may signal a new resonance that should be searched for at the CERN LHC experiments.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2010

Pseudoscalar boson and standard model-like Higgs boson productions at the LHC in the simplest little Higgs model

In the framework of the simplest little Higgs model, we perform a comprehensive study for the pair productions of the pseudoscalar boson {eta} and standard model-like Higgs boson h at LHC, namely gg(bb){yields}{eta}{eta}, gg(qq){yields}{eta}h, and gg(bb){yields}hh. These production processes provide a way to probe the couplings between Higgs bosons. We find that the cross section of gg{yields}{eta}{eta} always dominates over that of bb{yields}{eta}{eta}. When the Higgs boson h which mediates these two processes is on-shell, their cross sections can reach several thousand fb and several hundred fb, respectively. When the intermediate state h is off-shell, those two cross sections are reduced by 2 orders of magnitude, respectively. The cross sections of gg{yields}{eta}h and qq{yields}{eta}h are about in the same order of magnitude, which can reach O(10{sup 2} fb) for a light {eta} boson. Besides, compared with the standard model prediction, the cross section of a pair of standard model-like Higgs bosons production at LHC can be enhanced sizably. Finally, we briefly discuss the observable signatures of {eta}{eta}, {eta}h, and hh at the LHC.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Femtosecond control of phonon dynamics near a magnetic order critical point

The spin-phonon interaction in spin density wave (SDW) systems often determines the free energy landscape that drives the evolution of the system. When a passing energy flux, such as photoexcitation, drives a crystalline system far from equilibrium, the resulting lattice displacement generates transient vibrational states. Manipulating intermediate vibrational states in the vicinity of the critical point, where the SDW order parameter changes dramatically, would then allow dynamical control over functional properties. Here we combine double photoexcitation with an X-ray free-electron laser (XFEL) probe to control and detect the lifetime and magnitude of the intermediate vibrational state near the critical point of the SDW in chromium. We apply Landau theory to identify the mechanism of control as a repeated partial quench and sub picosecond recovery of the SDW. Our results showcase the capabilities to influence and monitor quantum states by combining multiple optical photoexcitations with an XFEL probe. They open new avenues for manipulating and researching the behaviour of photoexcited states in charge and spin order systems near the critical point.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Early stage oxynitridation process of Si(001) surface by NO gas: Reactive molecular dynamics simulation study

Initial stage of oxynitridation process of Si substrate is of crucial importance in fabricating the ultrathin gate dielectric layer of high quality in advanced MOSFET devices. The oxynitridation reaction on a relaxed Si(001) surface is investigated via reactive molecular dynamics (MD) simulation. A total of 1120 events of a single nitric oxide (NO) molecule reaction at temperatures ranging from 300 to 1000 K are statistically analyzed. The observed reaction kinetics are consistent with the previous experimental or calculation results, which show the viability of the reactive MD technique to study the NO dissociation reaction on Si. We suggest the reaction pathway for NO dissociation that is characterized by the inter-dimer bridge of a NO molecule as the intermediate state prior to NO dissociation. Although the energy of the inter-dimer bridge is higher than that of the intra-dimer one, our suggestion is supported by the ab initio nudged elastic band calculations showing that the energy barrier for the inter-dimer bridge formation is much lower. The growth mechanism of an ultrathin Si oxynitride layer is also investigated via consecutive NO reactions simulation. The simulation reveals the mechanism of self-limiting reaction at low temperature and the time evolution of the depth profile of N and O atoms depending on the process temperature, which would guide to optimize the oxynitridation process condition.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2010

Operator evolution via the similarity renormalization group: The deuteron

Similarity renormalization group (SRG) flow equations can be used to unitarily soften nuclear Hamiltonians by decoupling high-energy intermediate-state contributions to low-energy observables while maintaining the natural hierarchy of many-body forces. Analogous flow equations can be used to consistently evolve operators so that observables are unchanged if no approximations are made. The question in practice is whether the advantages of a softer Hamiltonian and less-correlated wave functions might be offset by complications in approximating and applying other operators. Here we examine the properties of SRG-evolved operators, focusing in this article on applications to the deuteron but leading toward methods for few-body systems. We find the advantageous features generally carry over to other operators with additional simplifications in some cases from factorization of the unitary transformation operator.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Inhibition of Nipah Virus Infectin In Vivo: Targeting an Early Stage of Paramyxovirus Fusion Activation during Viral Entry

In the paramyxovirus cell entry process, receptor binding triggers conformational changes in the fusion protein (F) leading to viral and cellular membrane fusion. Peptides derived from C-terminal heptad repeat (HRC) regions in F have been shown to inhibit fusion by preventing formation of the fusogenic six-helix bundle. We recently showed that the addition of a cholesterol group to HRC peptides active against Nipah virus targets these peptides to the membrane where fusion occurs, dramatically increasing their antiviral effect. In this work, we report that unlike the untagged HRC peptides, which bind to the postulated extended intermediate state bridging the viral and cell membranes, the cholesterol tagged HRC-derived peptides interact with F before the fusion peptide inserts into the target cell membrane, thus capturing an earlier stage in the F-activation process. Furthermore, we show that cholesterol tagging renders these peptides active in vivo: the cholesterol-tagged peptides cross the blood brain barrier, and effectively prevent and treat in an established animal model what would otherwise be fatal Nipah virus encephalitis. The in vivo efficacy of cholesterol-tagged peptides, and in particular their ability to penetrate the CNS, suggests that they are promising candidates for the prevention or therapy of infection by Nipah and other lethal paramyxoviruses.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2014

SPATIALLY RESOLVING A STARBURST GALAXY AT HARD X-RAY ENERGIES: NuSTAR, CHANDRA, AND VLBA OBSERVATIONS OF NGC 253

Prior to the launch of NuSTAR, it was not feasible to spatially resolve the hard (E > 10 keV) emission from galaxies beyond the Local Group. The combined NuSTAR data set, comprised of three ∼165 ks observations, allows spatial characterization of the hard X-ray emission in the galaxy NGC 253 for the first time. As a follow up to our initial study of its nuclear region, we present the first results concerning the full galaxy from simultaneous NuSTAR, Chandra, and Very Long Baseline Array monitoring of the local starburst galaxy NGC 253. Above ∼10 keV, nearly all the emission is concentrated within 100'' of the galactic center, produced almost exclusively by three nuclear sources, an off-nuclear ultraluminous X-ray source (ULX), and a pulsar candidate that we identify for the first time in these observations. We detect 21 distinct sources in energy bands up to 25 keV, mostly consisting of intermediate state black hole X-ray binaries. The global X-ray emission of the galaxy—dominated by the off-nuclear ULX and nuclear sources, which are also likely ULXs—falls steeply (photon index ≳ 3) above 10 keV, consistent with other NuSTAR-observed ULXs, and no significant excess above the background is detected at E > 40 keV. We report upper limits on diffuse inverse Compton emission for a range of spatial models. For the most extended morphologies considered, these hard X-ray constraints disfavor a dominant inverse Compton component to explain the γ-ray emission detected with Fermi and H.E.S.S. If NGC 253 is typical of starburst galaxies at higher redshift, their contribution to the E > 10 keV cosmic X-ray background is <1%.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Asymmetries of various P- and T-parities in angular distributions of products of cold-polarized-neutron-induced binary and ternary fission of oriented nuclei and T-invariance

It is shown that a quantum system whose Hamiltonian is independent of time is T -invariant if this Hamiltonian contains only those terms that do not change sign upon time reversal. It is also shown that the coincidence of the amplitudes for multistep direct and statistical nuclear reactions with the timereversed amplitudes for the reactions being studied is a condition that ensures the T -invariance of the amplitudes in question, the transition from the original amplitudes to their time-reversed counterparts being accomplished, first, upon introducing the inverse-reactionmatrices T instead of the original-reaction matrix T and, second, upon replacing the wave functions for the initial, final, and intermediate states of the system by the respective time-reversed functions. It is found that the T -even (T -odd) asymmetries in cross sections for nuclear reactions stem from the interference between the amplitudes characterizing these reactions and having identical (opposite) T -parities. It is shown that the T -invariance condition for the above T -even (T -odd) asymmetries is related to the conservation of (change in) the sign of these asymmetries upon going over from original to inverse nuclear reactions. Mechanisms underlying the appearance of possible T -even and T-odd asymmetries in the cross sections for the cold-polarizedneutron- induced binary and ternary fission of oriented target nuclei are analyzed for the case of employing T -invariant Hamiltonians for the systems under study. It is also shown that the asymmetries in question satisfy the T -invariance condition if the reactions being considered have a sequential multistep statistical character. It is concluded that T -invariance is violated in the limiting case where, in ternary nuclear fission, the emission of a light third particle froma fissile compound nucleus formed upon incident-neutron capture by a target nucleus and its separation to two fission fragments are simultaneous events.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2012

The new high-pressure borate Co{sub 7}B{sub 24}O{sub 42}(OH){sub 2}{center_dot}2 H{sub 2}O-Formation of edge-sharing BO{sub 4} tetrahedra in a hydrated borate

The new borate hydrate Co{sub 7}B{sub 24}O{sub 42}(OH){sub 2}{center_dot}2 H{sub 2}O was synthesized under high-pressure/high-temperature conditions of 6 GPa and 880 Degree-Sign C in a Walker-type multianvil apparatus. The compound crystallizes in the orthorhombic space group Pbam (Z=2) with the lattice parameters a=819.0(2), b=2016.9(4), c=769.9(2) pm, V=1.2717(4) nm{sup 3}, R{sub 1}=0.0758, wR{sub 2}=0.0836 (all data). The new structure type of Co{sub 7}B{sub 24}O{sub 42}(OH){sub 2}{center_dot}2 H{sub 2}O is built up from corner-sharing BO{sub 4} tetrahedra forming corrugated layers, that are interconnected among each other by two edge-sharing BO{sub 4} tetrahedra (B{sub 2}O{sub 6} units) forming Z-shaped channels. Interestingly, the here presented structure of Co{sub 7}B{sub 24}O{sub 42}(OH){sub 2}{center_dot}2 H{sub 2}O is closely related to the structures of M{sub 6}B{sub 22}O{sub 39}{center_dot}H{sub 2}O (M=Fe, Co), which exhibit BO{sub 4} tetrahedra in an intermediate state on the way to edge-sharing BO{sub 4} tetrahedra. - Graphical Abstract: The new high-pressure borate hydrate Co{sub 7}B{sub 24}O{sub 42}(OH){sub 2}{center_dot}2 H{sub 2}O is built up from corner-sharing BO{sub 4} tetrahedra forming corrugated layers, that are interconnected among each other by two edge-sharing BO{sub 4} tetrahedra (B{sub 2}O{sub 6} units). In this paper we report on synthesis, structural details, and properties of the new compound Co{sub 7}B{sub 24}O{sub 42}(OH){sub 2}{center_dot}2 H{sub 2}O. Highlights: Black-Right-Pointing-Pointer High-pressure/high-temperature synthesis of the new borate hydrate Co{sub 7}B{sub 24}O{sub 42}(OH){sub 2}{center_dot}2 H{sub 2}O. Black-Right-Pointing-Pointer In the structure of Co{sub 7}B{sub 24}O{sub 42}(OH){sub 2}{center_dot}2 H{sub 2}O, two B{sub 2}O{sub 6} units are connected to 'vierer' rings. Black-Right-Pointing-Pointer Pressure favours the formation of edge-sharing BO{sub 4} tetrahedra in the chemistry of borates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗