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At least 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Nucleon valence quark distribution functions from Lattice QCD

We present results on the nucleon valence quark distribution extracted from Lattice QCD simulations, using a gauge ensemble of Nf=2+1 Wilson-Clover fermions with a pion mass of m?=350 MeV and lattice spacing of a=0.091 fm. We obtain reduced Ioffe Time Distributions (rITDs) by computing appropriate matrix elements on the lattice, and elaborate on the extraction of the desired quark distributions from the rITDs following the pseudo-PDF approach. A set of techniques are considered in order to ensure ground state dominance. Theoretical and experimental implications of our calculation are discussed.

Kallidonis, Christos↗
DOE OSTI2025

Proton Spin from Small-x With Constraints from the Valence Quark Model

We apply the valence quark model to constrain the non-perturbative initial condition for the small-x helicity evolution. The remaining free parameters are constrained by performing a global analysis to the available polarized small-x deep inelastic scattering data. A good description of the world data is obtained with only 8 free parameters. The model parameters are tightly constrained by the data, allowing us to predict the proton polarized structure-function to be negative at small x. Furthermore, we obtain the small-x quark and gluon spins, depending on the applied running coupling prescription.

Adamiak, Daniel [Thomas Jefferson National Acceler↗
DOE OSTI2024

Symmetry Breaking in the Lowest-Lying Excited-State of CCl4: Valence Shell Spectroscopy in the 5.0–10.8 eV Photon Energy Range

We report absolute high-resolution vacuum ultraviolet (VUV) photoabsorption cross-sections of carbon tetrachloride (CCl4) in the photon energy range 5.0–10.8 eV (248–115 nm). The molecular spectrum and electronic structure have been comprehensively investigated together with quantum chemical calculations, providing geometries, bond lengths, vertical excitation energies and oscillator strengths. The major electronic excitations have been assigned to valence and Rydberg transitions which are also accompanied by vibrational excitation assigned to degenerate stretching, v3′t2 and degenerate deformation v4′t2 modes. The rather complex nuclear dynamics along the degenerate deformation mode, v4′t2, have been thoroughly investigated by Time-Dependent Density Functional Theory (TD-DFT) method. The relevant Jahn–Teller distortion operative within the lowest-lying electronic excited-state is shown here for the first time in order to yield a weak absorption feature at 6.156 eV. Further calculations on the potential energy curves for the singlet excited-states along the C–Cl stretching coordinate show the relevance of efficient C–Cl bond excision.

Biochemistry & Molecular Biology↗
NASA NTRS1982

Chemical bonding and charge redistribution - Valence band and core level correlations for the Ni/Si, Pd/Si, and Pt/Si systems

Via a systematic study of the correlation between the core and valence level X-ray photoemission spectra, the nature of the chemical bonding and charge redistribution for bulk transition metal silicides has been examined. Particular emphasis is placed on Pt2Si and PtSi. It is observed that the strength of the metal (d)-silicon (p) interaction increases in the order Ni2Si, Pd2Si, Pt2Si. It is also observed that both the metal and silicon core lines shift to higher binding energy as the silicides are formed. The notion of charge redistribution for metallic bonds is invoked to explain these data.

Grunthaner, P. J.↗
NASA NTRS1985

Oscillator strengths of some Ba lines - A treatment including core-valence correlation and relativistic effects

Theoretical calculations of selected excitation energies and oscillator strengths for Ba are presented that overcome the difficulties of previous theoretical treatments. A relativistic effective-core potential treatment is used to account for the relativistic core contraction, but the outermost ten electrons are treated explicitly. Core-valence correlation can be included in this procedure in a rigorous and systematic way through a configuration-interaction calculation. Insight is gained into the importance of relativistic effects by repeating many of the calculations using an all-electron nonrelativistic treatment employing an extended Slater basis set. It is found that the intensity of the intercombination line 3P1-1S0 is accurately determined by accounting for the deviation from LS coupling through spin-orbit mixing with the 1P1 state, and that deviations from the Lande interval rule provide an accurate measure of the degree of mixing.

Bauschlicher, C. W., Jr.↗
NASA NTRS1991

Role of valence electrons in phase transformation kinetics of thallium and its dilute alloys

The kinetics of the phase transformation of thallium and its dilute alloys were investigated using XRD and calorimetry. Pure thallium exhibits a beta(bcc) to alpha(hcp) phase transformation on cooling at 508 K. With alloying additions, the crystal structure for each phase does not change, although the size of the unit cell increases. The enthalpy and the temperature of phase transformation of each alloy have been determined. The chemical free energy change associated with the phase transformation of each alloy was calculated. The valence electrons make an outstanding contribution to the chemical free energy change required for the phase change.

Ahmed, R.↗
NASA NTRS2004

Inter-Valence-Subband/Conduction-Band-Transport IR Detectors

Infrared (IR) detectors characterized by a combination of (1) high-quantum-efficiency photoexcitation of inter-valence-subband transitions of charge carriers and (2) high-mobility conduction- band transport of the thus-excited charge carriers have been proposed in an effort to develop focal-plane arrays of such devices for infrared imaging. Like many prior quantum-well infrared photodetectors (QWIPs), the proposed devices would be made from semiconductor heterostructures. In order to obtain the combination of characteristics mentioned above, the proposed devices would be designed and fabricated in novel InAs/GaSb superlattice configurations that would exploit a phenomenon known in the semiconductor art as type-II broken-gap band offset.

Ting, David↗
NASA NTRS2017

Valence State Partitioning of Cr and V Between Olivine-Melt and Pyroxene-Melt in Experimental Basalts of a Eucritic Composition

The partitioning of multivalent elements in basaltic systems can elucidate the oxygen fugacity (fO2) conditions under which basalts formed on planetary bodies (Earth, Moon, Mars, asteroids). Chromium and V are minor and trace elements in basaltic melts, partition into several minerals that crystallize from basaltic melts, exist in multiple valence states at differing fO2 conditions, and can therefore be used as oxybarometers for basaltic melts. Chromium is mostly 3+ in terrestrial basaltic melts at relatively high fO2 values (≥ IW+3.5), and mostly 2+ in melts at low fO2 values (≤ IW-1), such as those on the Moon and some asteroids. At intermediate fO2s, (i.e., IW-1 to IW+3.5), basaltic melts contain both Cr3+ and Cr2+. Vanadium in basaltic melts is mostly 4+ at high fO2, mostly 3+ at low fO2, and a mix of V3+ and V4+ at intermediate fO2 con-ditions. Understanding the partitioning of Cr and V into silicate phases with changing fO2 is therefore critical to the employment of Cr and V oxybarometers. In this abstract we examine the equilibrium partitioning of Cr and V between olivine/melt and pyroxene/melt in experimental charges of a eucritic composition produced at differing fO2 conditions. This study will add to the experimental data on DCr and DV (i.e., olivine/melt, pyroxene/melt) at differing fO2, and in turn these D values will be used to assess the fO2 of eucrite basalts and perhaps other compositionally similar planetary basalts.

Karner, J. M.↗
DOE OSTI2014

Influence of the Torsion Angle in 3,3'-Dimethyl-2,2'-bipyridine on the Intermediate Valence of Yb in (C5Me5)2 Yb(3,3'-Me2-bipy)

The synthesis and X-ray crystal structures of Cp-2*Yb(3,3'-Me(2)bipy) and [Cp-2 Yb(3,3'-Me(2)bipy)][Cp-2 YbCl1.6I0.4]center dot CH2Cl2 are described. In both complexes, the NCCN torsion angles are approximately 40 degrees. The temperature-independent value of n(f) of 0.17 shows that the valence of ytterbium in the neutral adduct is multiconfigurational, in reasonable agreement with a CASSCF calculation that yields a n(f) value of 0.27; that is, the two configurations in the wave function are f(13)(pi(1))(1) and f(14)(pi(1))(0) in a ratio of 0.27:0.73, respectively, and the open-shell singlet lies 0.28 eV below the triplet state (n(f) accounts for f-hole occupancy; that is, n(f) = 1 when the configuration is f(13) and n(f) = 0 when the configuration is f(14)). A correlation is outlined between the value of nf and the individual ytterbocene and bipyridine fragments such that, as the reduction potentials of the ytterbocene cation and the free x,x'-R-2-bipy ligands approach each other, the value of nf and therefore the f(13):f(14) ratio reaches a maximum; conversely, the ratio is minimized as the disparity increases.

1,1'-BIISOQUINOLINE↗
DOE OSTI2018

Model of Four-Dimensional Sub-Proton Euclidean Space with Real Time for Valence Quarks. Lagrangian Mechanics

The model of Euclidean space with imaginary time used in sub-hadron physics uses only part of it since this part is isomorphic to Minkowski space and has the velocity limit 0 ≤ ||v{sub Ei}|| ≤ 1. The model of four-dimensional Euclidean space with real time (Е space), in which 0 ≤ ||v{sub E}|| ≤ ∞ is investigated. The vectors of this space have Е-invariants, equal or analogous to the invariants of Minkowski space. All relations between physical quantities in Е-space, after they are mapped into Minkowski space, satisfy the principles of SRT and are Lorentz-invariant, and the velocity of light corresponds to infinite velocity. Results obtained in the model are different from the physical laws in Minkowski space. Thus, from the model of the Lagrangian mechanics of quarks in a centrally symmetric attractive potential it follows that the energy-mass of a quark decreases with increase of the velocity and is equal to zero for v = ∞. This made it possible to establish the conditions of emission and absorption of gluons by quarks. The effect of emission of gluons by high-energy quarks was discovered experimentally significantly earlier. The model describes for the first time the dynamic coupling of the masses of constituent and current quarks and reveals new possibilities in the study of intrahardon space. The classical trajectory of the oscillation of quarks in protons is described.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

E-Invariant Quantized Motion of Valence Quarks

In sub-proton space wave processes are impossible. The analog of the Klein–Gordon equation in sub-proton space is elliptical and describes a stationary system with a constant number of particles. For dynamical processes, separation of variables is used and in each quantum of motion of the quark two states are distinguished: a localization state and a translation state with infinite velocity. Alternation of these states describes the motion of a quark. The mathematical expectations of the lifetimes of the localization states and the spatial extents of the translation states for a free quark and for a quark in a centrally symmetric potential are found. The action after one quantum of motion is equal to the Planck constant. The one-sided Laplace transform is used to determine the Green’s function. Use of path integrals shows that the quantized trajectory of a quark is a broken line enveloping the classical trajectory of oscillation of the quark. Comparison of the calculated electric charge distribution in a proton with its experimental value gives satisfactory results. A hypothesis is formulated, according to which the three Grand Geometries of space correspond to the three main interactions of elementary particles.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Effects of the annealing process on the structure and valence state of vanadium oxide thin films

Highlights: • TGA-DSC was used to determine the annealing temperature generally. • Pure VO{sub 2} (M) film was obtained with some annealing process. • The film surface transits from layer to grains as the annealing temperature increases. • Spans of O1s and V2p{sub 3/2} core level of V{sup 5+}, V{sup 4+}, V{sup 3+} were 12.75, 14.0 and 14.7 eV. • The Tc of pure VO{sub 2} (M) was 64.3 °C, its hysteresis loop width was 12.1 °C. - Abstract: V{sub 2}O{sub 5} was used to prepare vanadium oxide films via the sol-gel method. The “n” in V{sub 2}O{sub 5}∙nH{sub 2}O was determined to be approximately 1.67. After annealing at 390 °C for 4 h, a pure VO{sub 2} (M) phase was obtained and denoted sample Ⅴ. The crystallite sizes of VO{sub 2} (M) in samples Ⅱ, Ⅲ, Ⅳ and Ⅴ were 42, 41, 35 and 24 nm, respectively. The surface morphology of sample Ⅰ was flat; however, many small, dense particles covered the surface of sample Ⅴ. Sample Ⅱ had a layered structure, and samples Ⅲ and Ⅳ consisted of compact grains. The binding energy (BE) differences between the O1s and the V{sup 5+}2p{sub 3/2}, V{sup 4+}2p{sub 3/2}, and V{sup 3+}2p{sub 3/2} core levels were 12.75, 14.0 and 14.7 eV, respectively. For the sample Ⅴ film, the maximum transmittance change at 2500 nm was 39%, the phase transition temperature (Tc) was 64.3 °C, and the hysteresis loop width was 12.1 °C.

36 MATERIALS SCIENCE↗