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At least 1,099 records · Page 61
All sourcesNASA NTRSDOE OSTI
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 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 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↗
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 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 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↗
DOE OSTI2019

phq: A Fortran code to compute phonon quasiparticle properties and dispersions

We here introduce a Fortran code that computes anharmonic free energy of solids from first-principles based on our phonon quasiparticle approach. In this code, phonon quasiparticle properties, i.e., renormalized phonon frequencies and lifetimes, are extracted from mode-projected velocity auto-correlation functions (VAF) of modes sampled by molecular dynamics (MD) trajectories. Using renormalized frequencies as input, the code next constructs an effective harmonic force constant matrix to calculate anharmonic phonon dispersions over the whole Brillouin zone and thus the anharmonic free energy in the thermodynamic limit ( N → ∞ ). A detailed description of all the input parameters and the subroutines is provided as well. We illustrate the use of this code to compute ab initio temperature-dependent anharmonic phonons of Si in the diamond structure.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

Molecular structure of the discotic liquid crystalline phase of hexa-peri-hexabenzocoronene/oligothiophene hybrid and their charge transport properties

Using atomistic molecular dynamics simulation, we study the discotic columnar liquid crystalline (LC) phases formed by a new organic compound having hexa-peri-Hexabenzocoronene (HBC) core with six pendant oligothiophene units recently synthesized by Nan Hu et al. [Adv. Mater. 26, 2066 (2014)]. This HBC core based LC phase was shown to have electric field responsive behavior and has important applications in organic electronics. Our simulation results confirm the hexagonal arrangement of columnar LC phase with a lattice spacing consistent with that obtained from small angle X-ray diffraction data. We have also calculated various positional and orientational correlation functions to characterize the ordering of the molecules in the columnar arrangement. The molecules in a column are arranged with an average twist of 25° having an average inter-molecular separation of ∼5 Å. Interestingly, we find an overall tilt angle of 43° between the columnar axis and HBC core. We also simulate the charge transport through this columnar phase and report the numerical value of charge carrier mobility for this liquid crystal phase. The charge carrier mobility is strongly influenced by the twist angle and average spacing of the molecules in the column.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Electronic excitation energy transfer and nonstationary processes in KH{sub 2}PO{sub 4}:Tl crystals

We report the results of our experimental study and numerical simulation of the electronic excitation energy transfer to impurity centers under conditions where nonstationary processes take place in the hydrogen sublattice of potassium dihydrogen phosphate (KH{sub 2}PO{sub 4}) single crystals doped with mercury-like Tl{sup +} ions (KDP:Tl). We present the experimental results of our investigation of the decay kinetics of the transient optical absorption (100 ns–50 s) of intrinsic defects in the hydrogen sublattice of KDP:Tl obtained by pulsed absorption spectroscopy and the results of our study of the dynamics of the change in steady-state luminescence intensity with irradiation time (1–5000 s). To explain the transfer of the energy being released during electron recombination involving intrinsic KDP:Tl lattice defects, we formulate a mathematical model for the transfer of this energy to impurity Tl{sup +} luminescence centers. Within the model being developed, we present the systems of differential balance equations describing the nonstationary processes in the electron subsystem and the hydrogen sublattice; provide a technique for calculating the pair correlation functions Y(r, t) of dissimilar defects based on the solution of the Smoluchowski equation for the system of mobile hydrogen sublattice defects; calculate the time-dependent reaction rate constants K(t) for various experimental conditions; and outline the peculiarities and results of the model parametrization based on our experimental data. Based on our investigation, the dramatic and significant effect of a gradual inertial increase by a factor of 50–100 in steady-state luminescence intensity in the 4.5-eV band in KDP:Tl crystals due to the luminescence of mercury-like Tl{sup +} ions has been explained qualitatively and quantitatively.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Water around fullerene shape amphiphiles: A molecular dynamics simulation study of hydrophobic hydration

Fullerene C{sub 60} sub-colloidal particle with diameter ∼1 nm represents a boundary case between small and large hydrophobic solutes on the length scale of hydrophobic hydration. In the present paper, a molecular dynamics simulation is performed to investigate this complex phenomenon for bare C{sub 60} fullerene and its amphiphilic/charged derivatives, so called shape amphiphiles. Since most of the unique properties of water originate from the pattern of hydrogen bond network and its dynamics, spatial, and orientational aspects of water in solvation shells around the solute surface having hydrophilic and hydrophobic regions are analyzed. Dynamical properties such as translational-rotational mobility, reorientational correlation and occupation time correlation functions of water molecules, and diffusion coefficients are also calculated. Slower dynamics of solvent molecules—water retardation—in the vicinity of the solutes is observed. Both the topological properties of hydrogen bond pattern and the “dangling” –OH groups that represent surface defects in water network are monitored. The fraction of such defect structures is increased near the hydrophobic cap of fullerenes. Some “dry” regions of C{sub 60} are observed which can be considered as signatures of surface dewetting. In an effort to provide molecular level insight into the thermodynamics of hydration, the free energy of solvation is determined for a family of fullerene particles using thermodynamic integration technique.

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

The AMUSING++ Nearby Galaxy Compilation. I. Full Sample Characterization and Galactic-scale Outflow Selection

We present here AMUSING++: the largest compilation of nearby galaxies observed with the MUSE integral-field spectrograph so far. This collection consists of 635 galaxies from different MUSE projects covering the redshift interval 0.0002 < z < 0.1. The sample and its main properties are characterized and described here. It includes galaxies of almost all morphological types, with a good coverage in its color–magnitude diagram, within the stellar mass range between 10{sup 8} and 10{sup 12} M {sub ⊙}, and with properties resembling those of a diameter-selected sample. The AMUSING++ sample is, therefore, suitable for studying, with unprecendented detail, the properties of nearby galaxies at global and local scales, providing us with more than 50 million individual spectra. We use this compilation to investigate the presence of galactic outflows. We exploit the use of combined emission-line images to explore the shape of the different ionized components and the distribution along classical diagnostic diagrams to disentangle the different ionizing sources across the optical extension of each galaxy. We use the cross-correlation function to estimate the level of symmetry of the emission lines as an indication of the presence of shocks and/or active galactic nuclei. We uncovered a total of 54 outflows, comprising ∼8% of the sample. A large number of the discovered outflows correspond to those driven by active galactic nuclei (∼60%), suggesting some bias in the selection of our sample. No clear evidence was found that outflow host galaxies are highly star-forming, and outflows appear to be found within all galaxies around the star-formation sequence.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Influence of Electric and Magnetic Fields on Interference Effects upon Multiple Light Scattering in Cold Atomic Ensembles

The correlation functions of the electromagnetic radiation scattered by an ensemble of atoms cooled to sub-Doppler temperatures and placed in an external static electric or magnetic field have been calculated by the diagram technique. Based on the derived relations, we have studied in detail the effect of coherent backscattering (CBS) of light. We have calculated the enhancement factor for CBS and analyzed its polarization and spectral dependences. We show that external fields affect the nature of multiple light scattering in an atomic ensemble, in particular, the character of interference upon such scattering, by leading to its optical anisotropy and related birefringence and dichroism. This, in turn, affects all of the observed CBS characteristics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Cosmological constraints from the redshift dependence of the Alcock-Paczynski effect: application to the SDSS-III BOSS DR12 galaxies

We apply the methodology developed in Li et al. to BOSS DR12 galaxies and derive cosmological constraints from the redshift dependence of the Alcock–Paczynski (AP) effect. The apparent anisotropy in the distribution of observed galaxies arise from two main sources, the redshift-space distortion (RSD) effect due to the galaxy peculiar velocities, and the geometric distortion when incorrect cosmological models are assumed for transforming redshift to comoving distance, known as the AP effect. Anisotropies produced by the RSD effect are, although large, maintaining a nearly uniform magnitude over a large range of redshift, while the degree of anisotropies from the AP effect varies with redshift by a much larger magnitude. We split the DR12 galaxies into six redshift bins, measure the two-point correlation function in each bin, and assess the redshift evolution of anisotropies. We obtain constraints of Ω{sub m}=0.290±0.053,w=−1.07±0.15, which are comparable with the current constraints from other cosmological probes such as SNe Ia, cosmic microwave background, and baryon acoustic oscillation (BAO). Combining these cosmological probes with our method yield tight constraints of Ω{sub m}=0.301±0.006,w=−1.054±0.025. Our method is complementary to the other large-scale structure (LSS) probes like BAO and topology. We expect this technique will play an important role in deriving cosmological constraints from LSS surveys.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Few-body physics

Few-body hadronic observables play an essential role in a wide number of processes relevant for both particle and nuclear physics. In order for Lattice QCD to offer insight into the interpretation of few-body states, a theoretical infrastructure must be developed to map Euclidean-time correlation functions to the desired Minkowski-time few-body observables. In this talk, I will first review the formal challenges associated with the studies of such systems via Lattice QCD, as first introduced by Maiani and Testa, and then review methodology to circumvent said limitations. The first main example of the latter is the formalism of Luscher to analyze elastic scattering and a second is the method of Lellouch & Luscher to analyze weak decays. I will then proceed to discus recent theoretical generalizations of these frameworks that allow for the determination of scattering amplitudes, resonances, transition and elastic form factors. Finally, I will outline outstanding problems, including those that are now beginning to be addressed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

Real-time and imaginary-time quantum hierarchal Fokker-Planck equations

We consider a quantum mechanical system represented in phase space (referred to hereafter as “Wigner space”), coupled to a harmonic oscillator bath. We derive quantum hierarchal Fokker-Planck (QHFP) equations not only in real time but also in imaginary time, which represents an inverse temperature. This is an extension of a previous work, in which we studied a spin-boson system, to a Brownian system. It is shown that the QHFP in real time obtained from a correlated thermal equilibrium state of the total system possesses the same form as those obtained from a factorized initial state. A modified terminator for the hierarchal equations of motion is introduced to treat the non-Markovian case more efficiently. Using the imaginary-time QHFP, numerous thermodynamic quantities, including the free energy, entropy, internal energy, heat capacity, and susceptibility, can be evaluated for any potential. These equations allow us to treat non-Markovian, non-perturbative system-bath interactions at finite temperature. Through numerical integration of the real-time QHFP for a harmonic system, we obtain the equilibrium distributions, the auto-correlation function, and the first- and second-order response functions. These results are compared with analytically exact results for the same quantities. This provides a critical test of the formalism for a non-factorized thermal state and elucidates the roles of fluctuation, dissipation, non-Markovian effects, and system-bath coherence. Employing numerical solutions of the imaginary-time QHFP, we demonstrate the capability of this method to obtain thermodynamic quantities for any potential surface. It is shown that both types of QHFP equations can produce numerical results of any desired accuracy. The FORTRAN source codes that we developed, which allow for the treatment of Wigner space dynamics with any potential form (TanimuranFP15 and ImTanimuranFP15), are provided as the supplementary material.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗