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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 1,135 records · Page 63
All sourcesNASA NTRSDOE OSTI
DOE OSTI2011

Experimental Results in DIS, SIDIS and DES from Jefferson Lab

Jefferson Lab's electron accelerator in its present incarnation, with a maximum beam energy slightly above 6 GeV, has already enabled a large number of experiments expanding our knowledge of nucleon and nuclear structure (especially in Deep Inelastic Scattering--DIS--at moderately high x, and in the resonance region). Several pioneering experiments have yielded first results on Deeply Virtual Compton Scattering (DVCS) and other Deep Exclusive Processes (DES), and the exploration of the rich landscape of transverse momentum-dependent (TMD) structure functions using Semi-Inclusive electron scattering (SIDIS) has begun. With the upgrade of CEBAF to 12 GeV now underway, a significantly larger kinematic space will become available. The 12 GeV program taking shape will complete a detailed mapping of inclusive, TMD and generalized distribution functions for quarks, antiquarks and gluons in the valence region and beyond.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2011

Hard Exclusive Vector Meson Leptoproduction At HERMES

The HERMES experiment at DESY, Hamburg collected a set of data on hard exclusive vector meson ({rho}{sup 0}{phi},{omega}) leptoproduction using the 27.6 GeV longitudinally polarized lepton beam of HERA accelerator and longitudinally or transversely polarized or unpolarized gas targets. Measurements of exclusive vector meson production provide access to the structure of the nucleon since the process can be described in terms of Generalized Parton Distributions (GPDs). An overview of the HERMES results on exclusive vector mesons production is presented.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2011

High-temperature thermodynamics of strongly interacting s-wave and p-wave Fermi gases in a harmonic trap

We theoretically investigate the high-temperature thermodynamics of a strongly interacting trapped Fermi gas near either s-wave or p-wave Feshbach resonances, using a second-order quantum virial expansion. The second virial coefficient is calculated based on the energy spectrum of two interacting fermions in a harmonic trap. We consider both isotropic and anisotropic harmonic potentials. For the two-fermion interaction, either s-wave or p-wave, we use a pseudopotential parametrized by a scattering length and an effective range. This turns out to be the simplest way of encoding the energy dependence of the low-energy scattering amplitude or phase shift. This treatment of the pseudopotential can be easily generalized to higher partial-wave interactions. We discuss how the second virial coefficient and thermodynamics are affected by the existence of these finite-range interaction effects. The virial expansion result for a strongly interacting s-wave Fermi gas has already been proved very useful. In the case of p-wave interactions, our results for the high-temperature equation of state are applicable to future high-precision thermodynamic measurements for a spin-polarized Fermi gas near a p-wave Feshbach resonance.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

New instrumentation and tools to study dynamic (non-equilibrium) physico-chemical interfacial processes across large length, rates, and time scales (Final Report)

The hydrophobic interaction dictates the behavior of many systems relevant to biological and industrial processes. However, the origin of the hydrophobic interaction has been extensively debated. In this article, we demonstrate the use of nanostructured surfaces to control the range of the hydrophobic interaction. We measure the strength and range of the hydrophobic interaction using bubble probe force microscopy, and interpret our results using the Stokes–Reynolds–Young–Laplace model. Our findings give insights into the mechanisms of the hydrophobic interaction and will lead to better understanding and control of diverse colloidal and interfacial phenomena.

Moskovits, Martin↗
DOE OSTI2011

Semi-inclusive DIS cross sections and spin asymmetries in the quantum statistical parton distributions approach

We consider the extension of the statistical parton distributions to include their transverse momentum dependence, by using two different methods, one is based on our quantum statistical approach, the other on a relativistic covariant method. We take into account the effects of the Melosh-Wigner rotation for the polarized distributions. The results obtained can be compared with recent semi-inclusive deep inelastic scattering (DIS) data on the cross section and double longitudinal-spin asymmetries from JLab. We also give some predictions for future experiments on electron-neutron scattering.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2011

Quantum magnetism with polar alkali-metal dimers

We show that dipolar interactions between ultracold polar alkali-metal dimers in optical lattices can be used to realize a highly tunable generalization of the t-J model, which we refer to as the t-J-V-W model. The model features long-range spin-spin interactions J{sub z} and J{sub perpendicular} of XXZ type, long-range density-density interaction V, and long-range density-spin interaction W, all of which can be controlled in both magnitude and sign independently of each other and of the tunneling t. The spin's is encoded in the rotational degree of freedom of the molecules, while the interactions are controlled by applied static electric and continuous-wave microwave fields. Furthermore, we show that nuclear spins of the molecules can be used to implement an additional (orbital) degree of freedom that is coupled to the original rotational degree of freedom in a tunable way. The presented system is expected to exhibit exotic physics and to provide insights into strongly correlated phenomena in condensed-matter systems. Realistic experimental imperfections are discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Ferromagnetism and doublon localization in a Wannier-Hubbard chain

We derive a “Wannier-Hubbard” model consisting of an array of overlapping atomic orbitals interacting via a local Coulomb interaction. Transforming to an orthogonal Wannier basis set, the resulting Hamiltonian displays long-range hopping and interactions, with new terms such as correlated hopping and ferromagnetic direct exchange, among others. We numerically study the one-dimensional version of the model at half-filling using the density matrix renormalization group method, unveiling a rich phase diagram as a function of the interaction U and the overlap s with metallic and ferromagnetic phases separated by a ferrimagnetic region. Our results indicate a path toward understanding emergent phases under pressure and beyond standard model Hamiltonians.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Hexane Cracking on ZSM-5 and Faujasite Zeolites: A QM/MM/QCT Study

Quantum mechanics/molecular mechanics (QM/MM) models are applied to investigate the adsorption and cracking of n -hexane on ZSM-5 and Faujasite zeolite structures. These simulations account for the long-range electrostatic and midrange van-der-Waals interactions in the zeolite and provide energy barriers that are close to experimental data. The active acidic site was modeled by dispersion corrected density functional theory (DFT, ω B97X-D6-311/G*). The long-range interactions were calculated by molecular mechanics (MM). The adsorbed molecules under investigation are characterized by their thermodynamic properties (adsorption energy and enthalpy). The influence of the zeolite type on the thermodynamic properties is also pointed out. The results reveal that the kinetics of cracking is insensitive to differences in acid strengths. The thermodynamic data obtained are mainly influenced by the adsorption energy of n -hexane on ZSM-5 and/or Faujasite (Y) structures. Here, the pore sizes of the zeolite types can lead to a stronger or weaker adsorption energy. Except for the thermodynamic property investigations in this article, the quasi-classical trajectory method (QCT) is used for investigating the pathways along metastable intermediates toward various cracking products. Not only the reaction barriers but also the reaction dynamics determine the reaction selectivity.

Tranca, D. C.↗
DOE OSTI2025

Two-Dimensional Binary Superlattice of BNNT-Surfactant Vesicle Complex Induced by Electrostatic Interaction

For a wide range of practical applications of boron nitride nanotubes (BNNTs), it is essential to achieve their highly ordered self-assembled structures. This study reports on a two-dimensional (2D) binary superlattice of individually exfoliated BNNTs with a negative surface charge (p-BNNT25) and cationic surfactant vesicles (CTAT/SDBS vesicles, prepared by mixing cetyltrimethylammonium tosylate (CTAT) and sodium dodecylbenzenesulfonate (SDBS)) complexes through electrostatic interactions. Depending on the surface charge density of the CTAT/SDBS vesicles and the mass ratio between the CTAT/SDBS vesicle and p-BNNT25, the CTAT/SDBS-BNNT complexes formed highly ordered superstructures. These structures include an intercalated lamellar phase with a centered rectangular structure (ICLP), in which a 2D array of p-BNNT25 is inserted into the multilamellar structure, and an AB 3 structure, in which the BNNTs are surrounded by surfactant micelles in a triangular arrangement. To the best of our knowledge, this is the first demonstration of the fabrication of highly ordered superstructures of individually exfoliated and negatively charged BNNTs with positively charged surfactant vesicles through electrostatic interactions. This approach for the 2D binary superlattices of CTAT/SDBS-BNNT complexes induced by electrostatic interactions is expected to be beneficial for a wide range of one-dimensional (1D) nanoparticle applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Importance of van der Waals effects on the hydration of metal ions from the Hofmeister series

The van der Waals (vdW) interaction plays a crucial role in the description of liquid water. Based on ab initio molecular dynamics simulations, including the non-local and fully self-consistent density-dependent implementation of the Tkatchenko-Scheffler dispersion correction, we systematically studied the aqueous solutions of metal ions (K + , Na + , and Ca 2+ ) from the Hofmeister series. Similar to liquid water, the vdW interactions strengthen the attractions among water molecules in the long-range, leading to the hydrogen bond networks softened in all the ion solutions. However, the degree that the hydration structure is revised by the vdW interactions is distinct for different ions, depending on the strength of short-range interactions between the hydrated ion and surrounding water molecules. Such revisions by the vdW interactions are important for the understanding of biological functionalities of ion channels.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1985

Sputtered W-N diffusion barriers

The thermal stability of reactively sputtered tungsten-nitrogen alloy thin films is investigated for the application as diffusion barriers in silicon contact metallizations. The composition of W-N barriers is varied over a wide range including pure W. Aluminum, gold, and silver are used as low resistivity overlayers. Metallurgical interactions at temperatures ranging from 500 to 900 C are studied. Incorporating nitrogen into tungsten advantageously stabilizes all three systems. The overall failure takes place rapidly above critical temperatures that depend on both the metal overlayer and the microstructure of the barrier. In some cases, W-N alloys can effectively prevent interdiffusion at temperatures as high as 800 C for 30 min.

Kattelus, H. P.↗
DOE OSTI2011

pp{yields}p{Lambda}K{sup +} reaction in search for the K{sup -}pp state - quest for a kaonic nuclei

The dibaryonic kaonic nuclear bound state, K{sup -}pp is searched by studying an exclusive p+p{yields}p+{Lambda}+K{sup +} process at several beam energies. A signature of the K{sup -}pp is explored in a p+p{yields}X({identical_to}K{sup -}pp)+K{sup +} reaction that follows a decay of the X into p+{Lambda}. We found in a missing-mass {Delta}M(K{sup +}) spectrum and a {Lambda}p invariant-mass M({Lambda}p) spectrum of DISTO data at 2.85 GeV a resonance with M = 2267 MeV/c{sup 2} and {Gamma} = 118 MeV. Those events are found to be associated with a mono energetic kaon. We investigate this resonance as a candidate of the K{sup -}pp further also with a different beam energies.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Dependence of dark matter - electron scattering on the galactic dark matter velocity distribution

The rate of dark matter-electron scattering depends on the underlying velocity distribution of the dark matter halo. Importantly, dark matter-electron scattering is particularly sensitive to the high-velocity tail, which differs significantly amongst the various dark matter halo models. In this work, we summarize the leading halo models and discuss the various parameters which enter them. We recommend updated values for these parameters based on recent studies and measurements. Furthermore, we quantify the dependence of the dark matter-electron scattering rate on the choice of halo model and parameters, and demonstrate how these choices propagate to the predicted cross-section limits. The rate is most sensitive to changes in the circular velocity v 0 ; in silicon targets, we find that the changes in the rate predictions can range from Script $\mathcal{O}$(0.01%) to Script $\mathcal{O}$(100%) for contact interactions and Script $\mathcal{O}$(10%) to Script $\mathcal{O}$(100%) for long-range interactions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2011

Beam-beam simulation code BBSIM for particle accelerators

A highly efficient, fully parallelized, six-dimensional tracking model for simulating interactions of colliding hadron beams in high energy ring colliders and simulating schemes for mitigating their effects is described. The model uses the weak-strong approximation for calculating the head-on interactions when the test beam has lower intensity than the other beam, a look-up table for the efficient calculation of long-range beam-beam forces, and a self-consistent Poisson solver when both beams have comparable intensities. A performance test of the model in a parallel environment is presented. The code is used to calculate beam emittance and beam loss in the Tevatron at Fermilab and compared with measurements. They also present results from the studies of stwo schemes proposed to compensate the beam-beam interactions: (a) the compensation of long-range interactions in the Relativistic Heavy Ion Collider (RHIC) at Brookhaven and the Large Hadron Collider (LHC) at CERN with a current carrying wire, (b) the use of a low energy electron beam to compensate the head-on interactions in RHIC.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Range extender mediates long-distance enhancer activity

Although most mammalian transcriptional enhancers regulate their cognate promoters over distances of tens of kilobases, some enhancers act over distances in the megabase range1. The sequence features that enable such long-distance enhancer–promoter interactions remain unclear. Here we used in vivo enhancer-replacement experiments at the mouse Shh locus to show that short- and medium-range limb enhancers cannot initiate gene expression at long-distance range. We identify a cis-acting element, range extender (REX), that confers long-distance regulatory activity and is located next to a long-range limb enhancer of Sall1. The REX element has no endogenous enhancer activity. However, addition of the REX to other short- and mid-range limb enhancers substantially increases their genomic interaction range. In the most extreme example observed, addition of REX increased the range of an enhancer by an order of magnitude from its native 73 kb to 848 kb. The REX element contains highly conserved [C/T]AATTA homeodomain motifs that are critical for its activity. These motifs are enriched in long-range limb enhancers genome-wide, including the ZRS (zone of polarizing activity (ZPA) regulatory sequence), a benchmark long-range limb enhancer of Shh2. The ZRS enhancer with mutated [C/T]AATTA motifs maintains limb activity at short range, but loses its long-range activity, resulting in severe limb reduction in knock-in mice. In summary, we identify a sequence signature associated with long-range enhancer–promoter interactions and describe a prototypical REX element that is necessary and sufficient to confer long-distance activation by remote enhancers.

Bower, Grace↗
DOE OSTI2015

Basis convergence of range-separated density-functional theory

Range-separated density-functional theory (DFT) is an alternative approach to Kohn-Sham density-functional theory. The strategy of range-separated density-functional theory consists in separating the Coulomb electron-electron interaction into long-range and short-range components and treating the long-range part by an explicit many-body wave-function method and the short-range part by a density-functional approximation. Among the advantages of using many-body methods for the long-range part of the electron-electron interaction is that they are much less sensitive to the one-electron atomic basis compared to the case of the standard Coulomb interaction. Here, we provide a detailed study of the basis convergence of range-separated density-functional theory. We study the convergence of the partial-wave expansion of the long-range wave function near the electron-electron coalescence. We show that the rate of convergence is exponential with respect to the maximal angular momentum L for the long-range wave function, whereas it is polynomial for the case of the Coulomb interaction. We also study the convergence of the long-range second-order Møller-Plesset correlation energy of four systems (He, Ne, N{sub 2}, and H{sub 2}O) with cardinal number X of the Dunning basis sets cc − p(C)V XZ and find that the error in the correlation energy is best fitted by an exponential in X. This leads us to propose a three-point complete-basis-set extrapolation scheme for range-separated density-functional theory based on an exponential formula.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Range-separated double-hybrid density-functional theory applied to periodic systems

Quantum chemistry methods exploiting density-functional approximations for short-range electron-electron interactions and second-order Møller-Plesset (MP2) perturbation theory for long-range electron-electron interactions have been implemented for periodic systems using Gaussian-type basis functions and the local correlation framework. The performance of these range-separated double hybrids has been benchmarked on a significant set of systems including rare-gas, molecular, ionic, and covalent crystals. The use of spin-component-scaled MP2 for the long-range part has been tested as well. The results show that the value of μ = 0.5 bohr{sup −1} for the range-separation parameter usually used for molecular systems is also a reasonable choice for solids. Overall, these range-separated double hybrids provide a good accuracy for binding energies using basis sets of moderate sizes such as cc-pVDZ and aug-cc-pVDZ.

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

Intersystem crossing in the exit channel

We report that intersystem crossing (ISC), plays an important role in photochemistry. It is understood to be efficient when heavy atoms are present due to strong spin–orbit coupling, or when strongly bound long-lived complexes are formed that increase the chance of finding the singlet–triplet intersection seam. Here we present evidence for a different ISC mechanism in the bimolecular reaction of O( 3 P) with alkylamines. In crossed-beam experiments, product velocity-flux maps are measured for aminoalkyl radicals produced from H-abstraction from the methyl group, which also gives OH radicals as co-fragments. The low translational-energy release and isotropic angular distributions of the products indicate that such reactions undergo the formation of a complex before OH and aminoalkyl are produced. However, there is no well on the triplet potential-energy-surface that could support such a complex. Multireference ab initio calculations suggest, instead, that ISC occurs in the exit-channel region due to the long-range dipole–dipole interaction between the nascent radical product pair coupled with the vanishing singlet–triplet splitting at long range. Finally, ISC then leads to a deep hydroxylamine well before OH elimination.

74 ATOMIC AND MOLECULAR PHYSICS↗