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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 1,333 records · Page 74
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Including parameter dependence in the data and covariance for cosmological inference

The final step of most large-scale structure analyses involves the comparison of power spectra or correlation functions to theoretical models. It is clear that the theoretical models have parameter dependence, but frequently the measurements and the covariance matrix depend upon some of the parameters as well. We show that a very simple interpolation scheme from an unstructured mesh allows for an efficient way to include this parameter dependence self-consistently in the analysis at modest computational expense. We describe two schemes for covariance matrices. The scheme which uses the geometric structure of such matrices performs roughly twice as well as the simplest scheme, though both perform very well.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

On the numerical treatment of dissipative particle dynamics and related systems

We review and compare numerical methods that simultaneously control temperature while preserving the momentum, a family of particle simulation methods commonly used for the modelling of complex fluids and polymers. The class of methods considered includes dissipative particle dynamics (DPD) as well as extended stochastic-dynamics models incorporating a generalized pairwise thermostat scheme in which stochastic forces are eliminated and the coefficient of dissipation is treated as an additional auxiliary variable subject to a feedback (kinetic energy) control mechanism. In the latter case, we consider the addition of a coupling of the auxiliary variable, as in the Nosé–Hoover–Langevin (NHL) method, with stochastic dynamics to ensure ergodicity, and find that the convergence of ensemble averages is substantially improved. To this end, splitting methods are developed and studied in terms of their thermodynamic accuracy, two-point correlation functions, and convergence. In terms of computational efficiency as measured by the ratio of thermodynamic accuracy to CPU time, we report significant advantages in simulation for the pairwise NHL method compared to popular alternative schemes (up to an 80% improvement), without degradation of convergence rate. The momentum-conserving thermostat technique described here provides a consistent hydrodynamic model in the low-friction regime, but it will also be of use in both equilibrium and nonequilibrium molecular simulation applications owing to its efficiency and simple numerical implementation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Conformal field theories with infinitely many conservation laws

Globally conformal invariant quantum field theories in a D-dimensional space-time (D even) have rational correlation functions and admit an infinite number of conserved (symmetric traceless) tensor currents. In a theory of a scalar field of dimension D-2 they were demonstrated to be generated by bilocal normal products of free massless scalar fields with an O(N), U(N), or Sp(2N) (global) gauge symmetry [B. Bakalov, N. M. Nikolov, K.-H. Rehren, and I. Todorov, 'Unitary positive energy representations of scalar bilocal fields,' Commun. Math. Phys. 271, 223-246 (2007); e-print arXiv:math-ph/0604069v3; and 'Infinite dimensional Lie algebras in 4D conformal quantum field theory,' J. Phys. A Math Theor. 41, 194002 (2008); e-print arXiv:0711.0627v2 [hep-th]]. Recently, conformal field theories 'with higher spin symmetry' were considered for D = 3 by Maldacena and Zhiboedov ['Constraining conformal field theories with higher spin symmetry,' e-print arXiv:1112.1016 [hep-th]] where a similar result was obtained (exploiting earlier study of CFT correlators). We suggest that the proper generalization of the notion of a 2D chiral algebra to arbitrary (even or odd) dimension is precisely a conformal field theory (CFT) with an infinite series of conserved currents. We recast and complement (part of) the argument of Maldacena and Zhiboedov into the framework of our earlier work. We extend to D= 4 the auxiliary Weyl-spinor formalism developed by Giombi et al. ['A note on CFT correlators in three dimensions,' e-print arXiv:1104.4317v3 [hep-th]] for D= 3. The free field construction only follows for D > 3 under additional assumptions about the operator product algebra. The problem of whether a rational CFT in 4D Minkowski space is necessarily trivial remains open.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2013

Cusped light-like Wilson loops in gauge theories

We propose and discuss a new approach to the analysis of the correlation functions which contain light-like Wilson lines or loops, the latter being cusped in addition. The objects of interest are therefore the light-like Wilson null-polygons, the soft factors of the parton distribution and fragmentation functions, high-energy scattering amplitudes in the eikonal approximation, gravitational Wilson lines, etc. Our method is based on a generalization of the universal quantum dynamical principle by J. Schwinger and allows one to take care of extra singularities emerging due to lightlike or semi-light-like cusps. We show that such Wilson loops obey a differential equation which connects the area variations and renormalization group behavior of those objects and discuss the possible relation between geometrical structure of the loop space and area evolution of the light-like cusped Wilson loops.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2012

Hydration structures of U(III) and U(IV) ions from ab initio molecular dynamics simulations

We apply DFT+U-based ab initio molecular dynamics simulations to study the hydration structures of U(III) and U(IV) ions, pertinent to redox reactions associated with uranium salts in aqueous media. U(III) is predicted to be coordinated to 8 water molecules, while U(IV) has a hydration number between 7 and 8. At least one of the innershell water molecules of the hydrated U(IV) complex becomes spontaneously deprotonated. As a result, the U(IV)-O pair correlation function exhibits a satellite peak at 2.15 A associated with the shorter U(IV)-(OH{sup -}) bond. This feature is not accounted for in analysis of extended x-ray absorption fine structure and x-ray adsorption near edge structure measurements, which yield higher estimates of U(IV) hydration numbers. This suggests that it may be useful to include the effect of possible hydrolysis in future interpretation of experiments, especially when the experimental pH is close to the reported hydrolysis equilibrium constant value.

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

Exascale Algorithms and Software for Lattice Field Theory in High Energy Physics: Searching Beyond the Standard Model

The Boston University component has focused on the algorithmic development of new Multigrid solver for the critical kernel for the Dirac propagators that dominated the both simulation require for lattice ensemble and the analysis of physical correlation functions. Progress on this has meet the above objects, even exceeding them a bit. The result is the beginning if multiscale lattice QCD applicable to future Exascale hardware and the development of the QUDA software for NVIDIA GPUs to give near optimal performance. As we approach exascale hardware and computation at that scale this provides the infrastructure for further advances.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

Spectroscopy of charmed baryons from lattice QCD

We present the ground and excited state spectra of singly, doubly and triply charmed baryons by using dynamical lattice QCD. A large set of baryonic operators that respect the symmetries of the lattice and are obtained after subduction from their continuum analogues are utilized. Using novel computational techniques correlation functions of these operators are generated and the variational method is exploited to extract excited states. The lattice spectra that we obtain have baryonic states with well-defined total spins up to 7/2 and the low lying states remarkably resemble the expectations of quantum numbers from SU(6) x O(3) symmetry. Various energy splittings between the extracted states, including splittings due to hyperfine as well as spin-orbit coupling, are considered and those are also compared against similar energy splittings at other quark masses.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2013

Fluctuation-induced noise in out-of-equilibrium disordered superconducting films

We study out-of-equilibrium transport in disordered superconductors close to the superconducting transition. We consider a thin film connected by resistive tunnel interfaces to thermal reservoirs having different chemical potentials and temperatures. The nonequilibrium longitudinal current–current correlation function is calculated within the nonlinear sigma model description and nonlinear dependence on temperatures and chemical potentials is obtained. Different contributions are calculated, originating from the fluctuation-induced suppression of the quasiparticle density of states, Maki–Thompson and Aslamazov–Larkin processes. As a special case of our results, close-to-equilibrium we obtain the longitudinal ac conductivity using the fluctuation–dissipation theorem. -- Highlights: •Contributions to the current noise induced by superconducting fluctuations are calculated. •Nonequilibrium physics is studied. •Nonlinear dependence of the noise on temperatures and chemical potentials of the reservoirs is found.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Dependence of the propagators on the sampling of Gribov copies inside the first Gribov region of Landau gauge

Beyond perturbation theory the number of gauge copies drastically increases due to the Gribov–Singer ambiguity. Any way of treating them defines, in principle, a new, non-perturbative gauge, and the gauge-dependent correlation functions can vary between them. Herein various such gauges will be constructed as completions of the Landau gauge inside the first Gribov region. The dependence of the propagators and the running coupling on these gauges will be studied for SU(2) Yang–Mills theory in two, three, and four dimensions using lattice gauge theory, and for a wide range of lattice parameters. While the gluon propagator is rather insensitive to the choice, the ghost propagator and the running coupling show a stronger dependence. It is also found that the influence of lattice artifacts is larger than in minimal Landau gauge.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

Calculation of absorption spectra involving multiple excited states: Approximate methods based on the mixed quantum classical Liouville equation

We investigate the calculation of absorption spectra based on the mixed quantum classical Liouville equation (MQCL) methods. It has been shown previously that, for a single excited state, the averaged classical dynamics approach to calculate the linear and nonlinear spectroscopy can be derived using the MQCL formalism. This work focuses on problems involving multiple coupled excited state surfaces, such as in molecular aggregates and in the cases of coupled electronic states. A new equation of motion to calculate the dipole-dipole correlation functions within the MQCL formalism is first presented. Two approximate methods are then proposed to solve the resulted equations of motion. The first approximation results in a mean field approach, where the nuclear dynamics is governed by averaged forces depending on the instantaneous electronic states. A modification to the mean field approach based on first order moment expansion is also proposed. Numerical examples including calculation of the absorption spectra of Frenkel exciton models of molecular aggregates, and the pyrazine molecule are presented.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Growth and decay of multispin coherent states in a solid

Analytic expressions for the arbitrary-order time-correlation functions (TCFs) describing the dynamics of multispin coherent states observed by multiquantum NMR spectroscopy methods are obtained using the approximation developed here. The expression for higher-order TCFs are obtained for the first time in closed form. In further realization of the approach to describing the high-order TCFs developed here, a consistent dynamic theory can be constructed. This considerably distinguishes the approach proposed here from the model calculations performed earlier [10] on the basis of the modified Anderson theory for qualitative interpretation of some experimental results. Our results are in satisfactory agreement with experimental data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1975

Short-term time variability of Cygnus X-1

Autocorrelation functions, power-density spectra, and cross-correlation functions were calculated for 71 observations of Cyg X-1 by the Uhuru satellite. The average autocorrelation function and power-density spectrum were found to be independent of energy and consistent with a shot-noise source with a characteristic time constant of 0.45 s. The data in different energy bands were found to be 100 percent correlated.

Weisskopf, M. C.↗
DOE OSTI2013

A FIRST LOOK AT CREATING MOCK CATALOGS WITH MACHINE LEARNING TECHNIQUES

We investigate machine learning (ML) techniques for predicting the number of galaxies (N{sub gal}) that occupy a halo, given the halo's properties. These types of mappings are crucial for constructing the mock galaxy catalogs necessary for analyses of large-scale structure. The ML techniques proposed here distinguish themselves from traditional halo occupation distribution (HOD) modeling as they do not assume a prescribed relationship between halo properties and N{sub gal}. In addition, our ML approaches are only dependent on parent halo properties (like HOD methods), which are advantageous over subhalo-based approaches as identifying subhalos correctly is difficult. We test two algorithms: support vector machines (SVM) and k-nearest-neighbor (kNN) regression. We take galaxies and halos from the Millennium simulation and predict N{sub gal} by training our algorithms on the following six halo properties: number of particles, M{sub 200}, {sigma}{sub v}, v{sub max}, half-mass radius, and spin. For Millennium, our predicted N{sub gal} values have a mean-squared error (MSE) of {approx}0.16 for both SVM and kNN. Our predictions match the overall distribution of halos reasonably well and the galaxy correlation function at large scales to {approx}5%-10%. In addition, we demonstrate a feature selection algorithm to isolate the halo parameters that are most predictive, a useful technique for understanding the mapping between halo properties and N{sub gal}. Lastly, we investigate these ML-based approaches in making mock catalogs for different galaxy subpopulations (e.g., blue, red, high M{sub star}, low M{sub star}). Given its non-parametric nature as well as its powerful predictive and feature selection capabilities, ML offers an interesting alternative for creating mock catalogs.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Expansion time of hot nuclei produced by a relativistic deuteron beam

The multifragmentation time scale is measured for d(4.4 GeV) + Au collisions by the analysis of the relative angle correlation function for the intermediate-mass fragments. The experiment was performed with the FASA 4π setup installed at the external beam of the superconducting accelerator Nuclotron. A combined approach of intranuclear cascade prescription followed by the Statistical Model of Multifragmentation is used for the analysis of the data. Multifragmentation of a target spectator is measured to be 100 fm/c (CL > 99.5%) delayed in relation to the collision moment. The latter is fixed by the registration of the fast fragment with Z = 4, produced at the collisionmoment.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2017

Boosted one dimensional fermionic superfluids on a lattice

We study the effect of a boost (Fermi sea displaced by a finite momentum) on one dimensional systems of lattice fermions with short-ranged interactions. In the absence of a boost such systems with attractive interactions possess algebraic superconducting order. Motivated by physics in higher dimensions, one might naively expect a boost to weaken and ultimately destroy superconductivity. However, we show that for one dimensional systems the effect of the boost can be to strengthen the algebraic superconducting order by making correlation functions fall off more slowly with distance. This phenomenon can manifest in interesting ways, for example, a boost can produce a Luther–Emery phase in a system with both charge and spin gaps by engendering the destruction of the former. - Highlights: • Effect of a boost on the quasi long range (QLR) superconducting (SC) order in 1D is investigated. • Unlike in higher dimensions, SC is strengthened by the boost in 1D. • Even for systems with QLR charge density wave order, a similar effect is observed. • At commensurate filling with umklapp, new phases and phase transitions are produced by the boost.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Prospects for Characterizing the Haziest Sub-Neptune Exoplanets with High-resolution Spectroscopy

Observations to characterize planets larger than Earth but smaller than Neptune have led to largely inconclusive interpretations at low spectral resolution due to hazes or clouds that obscure molecular features in their spectra. However, here we show that high-resolution spectroscopy (R ∼ 25,000–100,000) enables one to probe the regions in these atmospheres above the clouds where the cores of the strongest spectral lines are formed. We present models of transmission spectra for a suite of GJ 1214b–like planets with thick photochemical hazes covering 1–5 μm at a range of resolutions relevant to current and future ground-based spectrographs. Furthermore, we compare the utility of the cross-correlation function that is typically used with a more formal likelihood-based approach, finding that only the likelihood-based method is sensitive to the presence of haze opacity. We calculate the signal-to-noise ratio (S/N) of these spectra, including telluric contamination, Required to robustly detect a host of molecules such as CO, CO{sub 2}, H{sub 2}O, and CH{sub 4} and photochemical products like HCN as a function of wavelength range and spectral resolution. Spectra in the M band require the lowest S/N{sub res} to detect multiple molecules simultaneously. CH{sub 4} is only observable for the coolest models (T {sub eff} = 412 K) and only in the L band. We quantitatively assess how these requirements compare to what is achievable with current and future instruments, demonstrating that characterization of small cool worlds with ground-based high-resolution spectroscopy is well within reach.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Calculation of the state-to-state S-matrix for tetra-atomic reactions with transition-state wave packets: H{sub 2}/D{sub 2} + OH → H/D + H{sub 2}O/HOD

This work is concerned with the calculation of state-to-state S-matrix elements for four-atom reactions using a recently proposed method based on the quantum transition-state theory. In this approach, the S-matrix elements are computed from the thermal flux cross-correlation functions obtained in both the reactant and product arrangement channels. Since transition-state wave packets are propagated with only single arrangement channels, the bases/grids required are significantly smaller than those needed in state-to-state approaches based on a single set of scattering coordinates. Furthermore, the propagation of multiple transition-state wave packets can be carried out in parallel. This method is demonstrated for the H{sub 2}/D{sub 2} + OH → H/D + H{sub 2}O/HOD reactions (J = 0) and the reaction probabilities are in excellent agreement with benchmark results.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

The most bound halo particle-galaxy correspondence model: comparison between models with different merger timescales

We develop a galaxy assignment scheme that populates dark matter halos with galaxies by tracing the most bound member particles (MBPs) of simulated halos. Several merger timescale models based on analytic calculations and numerical simulations are adopted as the survival times of mock satellite galaxies. We build mock galaxy samples from halo merger data of the Horizon Run 4 N-body simulation from z = 12–0. We compare group properties and two-point correlation functions (2pCFs) of mock galaxies with those of volume-limited SDSS galaxies, with r-band absolute magnitudes of M{sub r}−5logh<−21 and −20 at z = 0. It is found that the MBP-galaxy correspondence scheme reproduces the observed population of SDSS galaxies in massive galaxy groups (M>10{sup 14} h{sup −1} M{sub ⊙}) and the small-scale 2pCF (r{sub p}<10 h{sup −1} Mpc) quite well for the majority of the merger timescale models adopted. The new scheme outperforms the previous subhalo-galaxy correspondence scheme by more than 2σ.

79 ASTRONOMY AND ASTROPHYSICS↗