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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

The role of self-interacting right-handed neutrinos in galactic structure

It has been shown previously that the DM in galactic halos can be explained by a self-gravitating system of massive keV fermions ('inos') in thermodynamic equilibrium, and predicted the existence of a denser quantum core of inos towards the center of galaxies. In this article we show that the inclusion of self-interactions among the inos, modeled within a relativistic mean-field-theory approach, allows the quantum core to become massive and compact enough to explain the dynamics of the S-cluster stars closest to the Milky Way's galactic center. The application of this model to other galaxies such as large elliptical harboring massive central dark objects of ∼ 10{sup 9} M {sub ⊙} is also investigated. We identify these interacting inos with sterile right-handed neutrinos pertaining to minimal extensions of the Standard Model, and calculate the corresponding total cross-section σ within an electroweak-like formalism to be compared with other observationally inferred cross-section estimates. The coincidence of an ino mass range of few tens of keV derived here only from the galactic structure, with the range obtained independently from other astrophysical and cosmological constraints, points towards an important role of the right-handed neutrinos in the cosmic structure.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Theory of thermal conductivity in the disordered electron liquid

We study thermal conductivity in the disordered two-dimensional electron liquid in the presence of long-range Coulomb interactions. We describe a microscopic analysis of the problem using the partition function defined on the Keldysh contour as a starting point. We extend the renormalization group (RG) analysis developed for thermal transport in the disordered Fermi liquid and include scattering processes induced by the long-range Coulomb interaction in the sub-temperature energy range. For the thermal conductivity, unlike for the electrical conductivity, these scattering processes yield a logarithmic correction that may compete with the RG corrections. The interest in this correction arises from the fact that it violates the Wiedemann–Franz law. We checked that the sub-temperature correction to the thermal conductivity is not modified either by the inclusion of Fermi liquid interaction amplitudes or as a result of the RG flow. We therefore expect that the answer obtained for this correction is final. We use the theory to describe thermal transport on the metallic side of the metal–insulator transition in Si MOSFETs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

$\mathrm{^{12}C}$ properties with evolved chiral three-nucleon interactions

In this research, we investigate selected static and transition properties of $\mathrm{^{12}C}$ using ab initio no-core shell model (NCSM) methods with chiral two- and three-nucleon interactions. We adopt the similarity renormalization group (SRG) to assist convergence including up to three-nucleon ($3N$) contributions. We examine the dependencies of the 12 C observables on the SRG evolution scale and on the model-space parameters. We obtain nearly converged low-lying excitation spectra. We compare results of the full NCSM with the importance truncated NCSM in large model spaces for benchmarking purposes. We highlight the effects of the chiral $3N$ interaction on several spectroscopic observables. The agreement of some observables with experiment is improved significantly by the inclusion of $3N$ interactions, e.g., the $B(M1)$ from the first $J^πT = 1^+1$ state to the ground state. However, in some cases the agreement deteriorates, e.g., for the excitation energy of the first $1^+0$ state, leaving room for improved next-generation chiral Hamiltonians.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2012

Hydrogen adsorption at the graphene surface: A vdW-DF perspective

We use the recently developed van der Waals density functional (vdW-DF) along with the C09x exchange functional to explore the interactions of molecular hydrogen with a single sheet of graphene. Our calculations demonstrate the importance of the inclusion of dispersion interactions for evaluating the adsorption capacity of graphitic, sparsely packed materials. In particular we show that, although the commonly used local density approximation (LDA) exchange-correlation functional gives reasonable H$_2$-graphene separation distances, these interactions are in fact too strong and decrease too rapidly as the H$_2$-graphene distance increases. On the other hand, calculations employing the generalized gradient approximation (GGA) for exchange and correlation exhibit very little binding. The vdW-DF$^{\rm C09x}$ functional, however, gives binding very similar to benchmark second-order M$\o$ller-Plesset (MP2) theory results for the H$_2$-coronene interaction and has an appropriate long range interaction with the graphene sheet. This shortcoming of the LDA and GGA functionals is shown to have significant consequences on the overall adsorption densities of H$_2$ near the graphene, thus emphasizing the fundamental importance of properly characterizing the interactions of adsorbed molecules in porous media.

08 HYDROGEN↗
DOE OSTI2017

Interaction between a punch and an arbitrary crack or inclusion in a transversely isotropic half-space

Here, we consider the problem of an arbitrary shaped rigid punch pressed against the boundary of a transversely isotropic half-space and interacting with an arbitrary flat crack or inclusion, located in the plane parallel to the boundary. The set of governing integral equations is derived for the most general conditions, namely the presence of both normal and tangential stresses under the punch, as well as general loading of the crack faces. In order to verify correctness of the derivations, two different methods were used to obtain governing integral equations: generalized method of images and utilization of the reciprocal theorem. Both methods gave the same results. Axisymmetric coaxial case of interaction between a rigid inclusion and a flat circular punch both centered along the z-axis is considered as an illustrative example. Most of the final results are presented in terms of elementary functions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Unraveling Excitonic Effects for the First Hyperpolarizabilities of Chromophore Aggregates

Excitonic interactions often significantly affect the optoelectronic properties of molecular materials. However, their role in determining the nonlinear optical response of organic electro-optic materials remains poorly understood. In this paper, we explore the effects of excitonic interactions on the first hyperpolarizability for aggregates of donor–acceptor chromophores. We show that calculations of the first hyperpolarizabilty of chromophore aggregates based on a two-state model agree well with the more rigorous coupled perturbed Hartree–Fock method. We then use both time-dependent density functional theory calculations and the molecular exciton approximation to parametrize the two-state model. Use of the molecular exciton approximation to the two-state model (i) is appropriate for disordered aggregates (unlike band theory), (ii) is computationally efficient enough for calculating the first hyperpolarizability of materials that consist of thousands of interacting chromophores, and (iii) allows the unraveling of the effects of both excitonic interactions and electrostatic polarization of the chromophore electron density by its environment on the first hyperpolarizability of molecular materials. We find that use of the molecular exciton approximation to the two-state model does not introduce significant additional errors compared to those introduced by applying the two-state model alone. We determine that the absolute change to the first hyperpolarizability of chromophore aggregates due to excitonic interactions increases with the size of the aggregate. For all sizes of disordered aggregates of chromophores considered in this paper, the inclusion of excitonic interactions on average decreases the magnitude of the first hyperpolarizability by 12–14% compared to the case of non-interacting chromophores. Lastly, we present a method for analytically calculating the first hyperpolarizability of a one-dimensional periodic array of chromophores within the molecular exciton approximation to the two-state model. This technique can be used to include an approximate correction for excitonic effects when simulating the electro-optic response of disordered and ordered organic materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Ocean internal tides suppress tropical cyclones in the South China Sea

Abstract Tropical Cyclones (TCs) are devastating natural disasters. Analyzing four decades of global TC data, here we find that among all global TC-active basins, the South China Sea (SCS) stands out as particularly difficult ocean for TCs to intensify, despite favorable atmosphere and ocean conditions. Over the SCS, TC intensification rate and its probability for a rapid intensification (intensification by ≥ 15.4 m s −1 day −1 ) are only 1/2 and 1/3, respectively, of those for the rest of the world ocean. Originating from complex interplays between astronomic tides and the SCS topography, gigantic ocean internal tides interact with TC-generated oceanic near-inertial waves and induce a strong ocean cooling effect, suppressing the TC intensification. Inclusion of this interaction between internal tides and TC in operational weather prediction systems is expected to improve forecast of TC intensity in the SCS and in other regions where strong internal tides are present.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Inclusive jet cross section and strong coupling constant measurements at CMS

The probes which are abundantly produced in high energetic proton-proton (pp) collisions at the LHC are called jets. Events with jets can be described by Quantum Chromodynamics (QCD) in terms of parton-parton scattering. The inclusive jet cross section in pp collision is the fundamental quantity which can be measured and predicted within the framework of perturbative QCD (pQCD). The strong coupling constant α{sub S} which can be determined empirically in the limit of massless quarks, is the single parameter in QCD. The jet measurements can also be used to determine strong coupling constant α{sub S} and parton density functions (PDFs). The recent jet measurements which are performed with the data collected by the CMS detector at different center-of-mass energies and down to very low transverse momentum p{sub T} are presented. The measurements are compared to Monte Carlo predictions and perturbative calculations up to next-to-next-to leading order. Finally, the precision jet measurements give further insight into the QCD dynamics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Interaction of Harmonic Longitudinal Shear Waves with V-Shaped Inclusions

We solve the problem of determination of the stressed state in the vicinity of a tunnel rigid inclusion whose cross section consists of two segments originating out from the same point. The inclusion is placed in an infinite elastic medium with propagating plane harmonic longitudinal shear waves. The problem is reduced to the solution of a system of two singular integral equations with fixed singularities. For the approximate solution of this system, we apply a numerical method that takes into account the true asymptotics of the unknown functions and is based on the use of special quadrature formulas for the evaluation of singular integrals.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Direct Observation of Solvent–Reaction Intermediate Interactions in Heterogeneously Catalyzed Alcohol Coupling

The relative stability of reactive intermediates and reactants on a surface, which dictates the rate and selectivity of catalytic reactions in both gas and liquid phases, is dependent on numerous factors. One well-established example is secondary interactions, such as van der Waals interactions between the catalyst surface and the pendant group of the intermediate, which can govern reaction selectivity for coupling reactions. In this work, we directly show that interactions between adsorbed reaction intermediates and reactant molecules increase the binding energy and affects the geometrical arrangement of coadsorbed reactant/solvent molecules. Evidence for this effect is demonstrated for the oxidative coupling reaction of methanol on a single crystal gold (Au(110)) surface. The rate-limiting reaction intermediate for methanol selfcoupling, methoxy, stabilizes excess adsorbed methanol, which desorbs as a result of beta-hydride decomposition of the adsorbed methoxy. Direct molecular-scale imaging by scanning tunneling microscopy, supplemented by density functional theory, revealed interactive structures formed by methoxy and coadsorbed methanol. Interactions between the methoxy intermediate and coadsorbed methanol stabilizes a hydrogen-bonded network comprising methoxy and methanol by a minimum of 0.13 eV per methanol molecule. Inclusion of such interactions between reaction intermediates and coadsorbed reactants and solvents in kinetic models is important for microkinetic analysis of the rates and selectivities of catalytic reactions in both the gas and liquid phases whenever appreciable coverages of species from the ambient phase exist.

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

Generalized single excitation configuration interaction: an investigation into the impact of the inclusion of non-orthogonality on the calculation of core-excited states

In this paper, we investigate different non-orthogonal generalizations of the configuration interaction with single substitutions (CIS) method for the calculation of core-excited states. Fully non-orthogonal CIS (NOCIS) has been described previously for species with singlet and doublet ground states, and this paper reports the extension to molecules in their triplet ground state. In addition to NOCIS, we present a novel method, one-center NOCIS (1C-NOCIS), for open-shell molecules which is intermediate between NOCIS and the computationally less demanding static exchange approximation (STEX). We explore this hierarchy of spin-pure methods for core excitations of molecules with singlet, doublet, and triplet ground states. We conclude that, while NOCIS provides the best results and preserves the spatial symmetry of the wavefunction, 1C-NOCIS retains much of the accuracy of NOCIS at a dramatically reduced cost. For molecules with closed-shell ground states, STEX and 1C-NOCIS are identical.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Elasticity-controlled jamming criticality in soft composite solids

Soft composite solids are made of inclusions dispersed within soft matrices. They are ubiquitous in nature and form the basis of many biological tissues. In the field of materials science, synthetic soft composites are promising candidates for building various engineering devices due to their highly programmable features. However, when the volume fraction of the inclusions increases, predicting the mechanical properties of these materials poses a significant challenge for the classical theories of composite mechanics. The difficulty arises from the inherently disordered, multi-scale interactions between the inclusions and the matrix. To address this challenge, we systematically investigated the mechanics of densely filled soft elastomers containing stiff microspheres. We experimentally demonstrate how the strain-stiffening response of the soft composites is governed by the critical scalings in the vicinity of a shear-jamming transition of the included particles. The proposed criticality framework quantitatively connects the overall mechanics of a soft composite with the elasticity of the matrix and the particles, and captures the diverse mechanical responses observed across a wide range of material parameters. The findings uncover a novel design paradigm of composite mechanics that relies on engineering the jamming properties of the embedded inclusions.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Strong-disorder renormalization group for periodically driven systems

Quenched randomness can lead to robust nonequilibrium phases of matter in periodically driven (Floquet) systems. Analyzing transitions between such dynamical phases requires a method capable of treating the twin complexities of disorder and discrete time-translation symmetry. We introduce a real-space renormalization group approach, asymptotically exact in the strong-disorder limit, and exemplify its use on the periodically driven interacting quantum Ising model. As a result, we analyze the universal physics near the critical lines and multicritical point of this model, and demonstrate the robustness of our results to the inclusion of weak interactions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Cold and ultracold dynamics of the barrierless D{sup +} + H{sub 2} reaction: Quantum reactive calculations for ∼R{sup −4} long range interaction potentials

Quantum reactive and elastic cross sections and rate coefficients have been calculated for D{sup +} + H{sub 2} (v = 0, j = 0) collisions in the energy range from 10{sup −8} K (deep ultracold regime), where only one partial wave is open, to 150 K (Langevin regime) where many of them contribute. In systems involving ions, the ∼R{sup −4} behavior extends the interaction up to extremely long distances, requiring a special treatment. To this purpose, we have used a modified version of the hyperspherical quantum reactive scattering method, which allows the propagations up to distances of 10{sup 5} a{sub 0} needed to converge the elastic cross sections. Interpolation procedures are also proposed which may reduce the cost of exact dynamical calculations at such low energies. Calculations have been carried out on the PES by Velilla et al. [J. Chem. Phys. 129, 084307 (2008)] which accurately reproduces the long range interactions. Results on its prequel, the PES by Aguado et al. [J. Chem. Phys. 112, 1240 (2000)], are also shown in order to emphasize the significance of the inclusion of the long range interactions. The calculated reaction rate coefficient changes less than one order of magnitude in a collision energy range of ten orders of magnitude, and it is found in very good agreement with the available experimental data in the region where they exist (10-100 K). State-to-state reaction probabilities are also provided which show that for each partial wave, the distribution of HD final states remains essentially constant below 1 K.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

Tetrahydroxystilbene glucoside modulates amyloid precursor protein processing via activation of AKT-GSK3β pathway in cells and in APP/PS1 transgenic mice

Alternative splicing of amyloid precursor protein (APP) exon 7 generates the isoforms containing a Kunitz protease inhibitor (KPI) domain. APP-KPI levels in the brain are correlated with amyloid beta (Aβ) production. Here, we determined the effect of Tetrahydroxystilbene glucoside (TSG) on the AKT-GSK3β pathway. We found GSK3β increased APP-KPI inclusion level and interacted with the splicing factor ASF. TSG was intragastrically administered to 5-month-old APP/PS1 transgenic mice for 12 months. We found that the activated the AKT-GSK3β signaling pathway suppressed APP-KPI inclusion. Moreover, TSG treatment attenuated amyloid deposition in APP/PS1 mice. This study demonstrates the neuroprotective effect of TSG on APP expression, suggesting that TSG may be beneficial for AD prevention and treatment.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Different bonding type along each crystallographic axis: Computational study of poly($\textit{p}$-phenylene terephthalamide)

Poly($\textit{p}$-phenylene terephthalamide) (PPTA) exhibits van der Waals (vdW) bonding along its $\textit{a}$ axis, hydrogen bonding along its $\textit{b}$ axis, and covalent bonding along its $\textit{c}$ axis. In this work, we explore the structural and mechanical properties of PPTA using density functional theory with various functionals including LDA, PBE, PBE+rVV10L, SCAN, and SCAN+rVV10, compared with available experiments. The hierarchy of nonempirical semilocal functionals LDA, PBE, and SCAN (not fitted to any multicenter bonded system) includes differing amounts of intermediate-range vdW interaction. rVV10 is the long-range vdW correction. (rVV10L differs from rVV10 only in the value of a range parameter.) Among the tested functionals, SCAN shows the best performance for the lattice parameters of PPTA along the two crystal directions involving vdW or hydrogen-bond interaction. The equilibrium lattice constants obtained by SCAN and PBE+rVV10L are closest to experimental data, while SCAN+rVV10 slightly overbinds the system. We study the mechanical response of PPTA by applying strain along three lattice directions. Due to the inclusion of vdW interaction, SCAN, PBE+rVV10L, and SCAN+rVV10 all exhibit correct bonding strain-energy curves. On the contrary, PBE strongly underestimates the vdW interaction needed to resist uniaxial stretching along the $\textit{a}$ axis. The Young's modulus and yield strength of PPTA are computed and compared with previous results. The experimental values are much smaller than the computed ones, mainly due to the fact that the PPTA fiber samples used for measurements are mechanically weaker than the perfect molecular crystals considered in the simulations. Interestingly, when a compressive uniaxial stress of 25 Kbar is applied along the $\textit{b}$ axis, a structural phase transition, in which the hydrogen bonds reform along one diagonal of the $\textit{ab}$ rectangle, is predicted by SCAN.

36 MATERIALS SCIENCE↗
DOE OSTI2014

On the role of long range interactions for the adsorption of sexithiophene on Ag(110) surface

The adsorption characteristics of the sexithiophene (6T) molecule on Ag(110) are studied using density functional theory with the inclusion of van der Waals (vdW) interactions. The stable adsorption configurations on 6T on Ag(110) as well as the nature of bonding the Ag substrate are evaluated. We also assess the performance of the vdW-DF method in describing the adsorption, energetics, heights, as well as the interface characteristics with the Ag(110) surface. We find two lowest adsorption energy configurations, at which the 6T molecule aligns with its molecular long axis parallel and perpendicular to the [001] direction, to be energetically close to each other, suggesting that they may coexist. Our findings indicate a significant increase in the 6T adsorption energies upon the inclusion of vdW interactions with the highest increase obtained using the opt-type functionals, in particular with the optB86b-vdW functional. The revPBE-vdW and rPW86-vdW2 functionals lead to less enhancement in adsorption energies that is attributed to the strong repulsive nature of these functionals, in agreement with earlier predictions. Upon adsorption of the 6T molecule, the changes in the atomic and electronic structures of the 6T molecule and Ag surface are found to be negligible; there is no charge transfer, and no interface state is observed. The work function is reduced upon adsorption with the largest change is ∼0.6 eV obtained using the optB88-vdW functional. The results are in good agreement with the available experimental observations of the adsorption configurations and the work function changes. Based on our results, we conclude that the nature of bonding for 6T on Ag(110) can be classified as strong physisorption.

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

Functional regulation of PVBV Nuclear Inclusion protein-a protease activity upon interaction with Viral Protein genome-linked and phosphorylation

Regulation of NIa-Pro is crucial for polyprotein processing and hence, for successful infection of potyviruses. We have examined two novel mechanisms that could regulate NIa-Pro activity. Firstly, the influence of VPg domain on the proteolytic activity of NIa-Pro was investigated. It was shown that the turnover number of the protease increases when these two domains interact (cis: two-fold; trans: seven-fold) with each other. Secondly, the protease activity of NIa-Pro could also be modulated by phosphorylation at Ser129. A mutation of this residue either to aspartate (phosphorylation-mimic) or alanine (phosphorylation-deficient) drastically reduces the protease activity. Based on these observations and molecular modeling studies, we propose that interaction with VPg as well as phosphorylation of Ser129 could relay a signal through Trp143 present at the protein surface to the active site pocket by subtle conformational changes, thus modulating protease activity of NIa-Pro.

60 APPLIED LIFE SCIENCES↗