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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 1,243 records · Page 69
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Ab initio molecular dynamics study of liquid sodium and cesium up to critical point

Ab initio modeling of liquid metals Na and K is carried out using the program SIESTA. We have determined the parameters of the model (the optimal step, the number of particles, the initial state etc) and calculated a wide range of properties: the total energy, pair correlation function, coefficient of self-diffusion, heat capacity, statistics of Voronoi polyhedra, the density of electronic states up to the critical temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Single-Photon Emission from InAs/AlGaAs Quantum Dots

The results of investigation of the radiative characteristics of heterostructures with InAs/AlGaAs quantum dots (QDs) grown by molecular beam epitaxy have been presented. The properties of single QDs were determined by spectroscopy of micro-photoluminescence in cylindrical mesa-structures with a diameter of 200–1000 nm or columnar microresonators with distributed Bragg mirrors. The single-photon nature of the radiation is confirmed by measurements and analysis of the second-order correlation function g{sup 2}(τ) in a wide spectral range from 630 to 730 nm.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Real Space and Time Imaging of Collective Headgroup Dipole Motions in Zwitterionic Lipid Bilayers

Lipid bilayers are supramolecular structures responsible for a range of processes, such as transmembrane transport of ions and solutes, and sorting and replication of genetic materials, to name just a few. Some of these processes are transient and currently, cannot be visualized in real space and time. Here, we developed an approach using 1D, 2D, and 3D Van Hove correlation functions to image collective headgroup dipole motions in zwitterionic phospholipid bilayers. We show that both 2D and 3D spatiotemporal images of headgroup dipoles are consistent with commonly understood dynamic features of fluids. However, analysis of the 1D Van Hove function reveals lateral transient and re-emergent collective dynamics of the headgroup dipoles—occurring at picosecond time scales—that transmit and dissipate heat at longer times, due to relaxation processes. At the same time, the headgroup dipoles also generate membrane surface undulations due a collective tilting of the headgroup dipoles. A continuous intensity band of headgroup dipole spatiotemporal correlations—at nanometer length and nanosecond time scales—indicates that dipoles undergo stretching and squeezing elastic deformations. Importantly, the above mentioned intrinsic headgroup dipole motions can be externally stimulated at GHz-frequency scale, enhancing their flexoelectric and piezoelectric capabilities (i.e., increased conversion efficiency of mechanical energy into electric energy). In conclusion, we discuss how lipid membranes can provide molecular-level insights about biological learning and memory, and as platforms for the development of the next generation of neuromorphic computers.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Trigonometric continuous-variable gates and hybrid quantum simulations of the sine-Gordon model

Hybrid qubit-qumode quantum computing platforms provide a natural setting for simulating interacting bosonic quantum field theories. However, existing continuous-variable gate constructions rely predominantly on polynomial functions of canonical quadratures. In this work, we introduce a complementary universality paradigm based on trigonometric continuous-variable gates, which enable a Fourier-like representation of bosonic operators and are particularly well suited for periodic and non-perturbative interactions. We present an ancilla-based framework for implementing trigonometric gates with arguments given by arbitrary Hermitian functions of qumode quadratures. The protocol yields unitary gates deterministically, and non-unitary gates through probabilistic post-selection. As a concrete application, we develop a hybrid qubit-qumode quantum simulation of the lattice sine-Gordon model. Using these gates, we prepare ground states via quantum imaginary-time evolution, simulate real-time dynamics, compute time-dependent vertex two-point correlation functions, and extract quantum kink profiles under topological boundary conditions. Our results demonstrate that trigonometric continuous-variable gates provide a physically natural framework for simulating interacting field theories on near-term hybrid quantum hardware, while establishing a parallel route to universality beyond polynomial gate constructions. We expect that the trigonometric gates introduced here to find broader applications, including quantum simulations of condensed matter systems, quantum chemistry, and biological models.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2013

Signatures of discrete breathers in coherent state quantum dynamics

In classical mechanics, discrete breathers (DBs) - a spatial time-periodic localization of energy - are predicted in a large variety of nonlinear systems. Motivated by a conceptual bridging of the DB phenomena in classical and quantum mechanical representations, we study their signatures in the dynamics of a quantum equivalent of a classical mechanical point in phase space - a coherent state. In contrast to the classical point that exhibits either delocalized or localized motion, the coherent state shows signatures of both localized and delocalized behavior. The transition from normal to local modes have different characteristics in quantum and classical perspectives. Here, we get an insight into the connection between classical and quantum perspectives by analyzing the decomposition of the coherent state into system's eigenstates, and analyzing the spacial distribution of the wave-function density within these eigenstates. We find that the delocalized and localized eigenvalue components of the coherent state are separated by a mixed region, where both kinds of behavior can be observed. Further analysis leads to the following observations. Considered as a function of coupling, energy eigenstates go through avoided crossings between tunneling and non-tunneling modes. The dominance of tunneling modes in the high nonlinearity region is compromised by the appearance of new types of modes - high order tunneling modes - that are similar to the tunneling modes but have attributes of non-tunneling modes. Certain types of excitations preferentially excite higher order tunneling modes, allowing one to study their properties. Since auto-correlation functions decrease quickly in highly nonlinear systems, short-time dynamics are sufficient for modeling quantum DBs. This work provides a foundation for implementing modern semi-classical methods to model quantum DBs, bridging classical and quantum mechanical signatures of DBs, and understanding spectroscopic experiments that involve a coherent state.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Theory of open quantum systems with bath of electrons and phonons and spins: Many-dissipaton density matrixes approach

This work establishes a strongly correlated system-and-bath dynamics theory, the many-dissipaton density operators formalism. It puts forward a quasi-particle picture for environmental influences. This picture unifies the physical descriptions and algebraic treatments on three distinct classes of quantum environments, electron bath, phonon bath, and two-level spin or exciton bath, as their participating in quantum dissipation processes. Dynamical variables for theoretical description are no longer just the reduced density matrix for system, but remarkably also those for quasi-particles of bath. The present theoretical formalism offers efficient and accurate means for the study of steady-state (nonequilibrium and equilibrium) and real-time dynamical properties of both systems and hybridizing environments. It further provides universal evaluations, exact in principle, on various correlation functions, including even those of environmental degrees of freedom in coupling with systems. Induced environmental dynamics could be reflected directly in experimentally measurable quantities, such as Fano resonances and quantum transport current shot noise statistics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Microscopic conductivity of lattice fermions at equilibrium. I. Non-interacting particles

We consider free lattice fermions subjected to a static bounded potential and a time- and space-dependent electric field. For any bounded convex region ℛ ⊂ ℝ{sup d} (d ≥ 1) of space, electric fields E within R drive currents. At leading order, uniformly with respect to the volume |R| of R and the particular choice of the static potential, the dependency on E of the current is linear and described by a conductivity (tempered, operator-valued) distribution. Because of the positivity of the heat production, the real part of its Fourier transform is a positive measure, named here (microscopic) conductivity measure of R, in accordance with Ohm’s law in Fourier space. This finite measure is the Fourier transform of a time-correlation function of current fluctuations, i.e., the conductivity distribution satisfies Green–Kubo relations. We additionally show that this measure can also be seen as the boundary value of the Laplace–Fourier transform of a so-called quantum current viscosity. The real and imaginary parts of conductivity distributions are related to each other via the Hilbert transform, i.e., they satisfy Kramers–Kronig relations. At leading order, uniformly with respect to parameters, the heat production is the classical work performed by electric fields on the system in presence of currents. The conductivity measure is uniformly bounded with respect to parameters of the system and it is never the trivial measure 0 dν. Therefore, electric fields generally produce heat in such systems. In fact, the conductivity measure defines a quadratic form in the space of Schwartz functions, the Legendre–Fenchel transform of which describes the resistivity of the system. This leads to Joule’s law, i.e., the heat produced by currents is proportional to the resistivity and the square of currents.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

MAGiiCAT IV. Kinematics of the circumgalactic medium and evidence for quiescent evolution around red galaxies

The equivalent widths of Mg II absorption in the circumgalactic medium (CGM) trace the global star formation rate up to z < 6, are larger for star-forming galaxies than passively evolving galaxies, and decrease with increasing distance from the galaxy. We delve further into the physics involved by investigating gas kinematics and cloud column density distributions as a function of galaxy color, redshift, and projected distance from the galaxy (normalized by galaxy virial radius, D/R{sub vir}). For 39 isolated galaxies at 0.3 < z{sub gal} < 1.0, we have detected Mg II absorption in high-resolution (Δv ≃ 6.6 km s{sup −1}) spectra of background quasars within a projected distance of 7 < D < 190 kpc. We characterize the absorption velocity spread using pixel-velocity two-point correlation functions. Velocity dispersions and cloud column densities for blue galaxies do not differ with redshift nor with D/R{sub vir}. This suggests that outflows continually replenish the CGM of blue galaxies with high velocity dispersion, large column density gas out to large distances. Conversely, absorption hosted by red galaxies evolves with redshift where the velocity dispersions (column densities) are smaller (larger) at z{sub gal} < 0.656. After taking into account larger possible velocities in more massive galaxies, we find that there is no difference in the velocity dispersions or column densities for absorption hosted by red galaxies with D/R{sub vir}. Thus, a lack of outflows in red galaxies causes the CGM to become more quiescent over time, with lower velocity dispersions and larger column densities toward lower z{sub gal}. The quenching of star formation appears to affect the CGM out to D/R{sub vir} = 0.75.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Linking galaxies to dark matter halos at z ∼ 1: Dependence of galaxy clustering on stellar mass and specific star formation rate

We study the dependence of angular two-point correlation functions on stellar mass (M{sub *}) and specific star formation rate (sSFR) of M{sub ∗}>10{sup 10}M{sub ⊙} galaxies at z∼1. The data from the UK Infrared Telescope Infrared Deep Sky Survey Deep eXtragalactic Survey and Canada–France–Hawaii Telescope Legacy Survey cover 8.2 deg{sup 2} sample scales larger than 100 h{sup −1} Mpc at z∼1, allowing us to investigate the correlation between clustering, M{sub *}, and star formation through halo modeling. Based on halo occupation distributions (HODs) of M{sub *} threshold samples, we derive HODs for M{sub *} binned galaxies, and then calculate the M{sub ∗}/M{sub halo} ratio. The ratio for central galaxies shows a peak at M{sub halo}∼10{sup 12}h{sup −1}M{sub ⊙}, and satellites predominantly contribute to the total stellar mass in cluster environments with M{sub ∗}/M{sub halo} values of 0.01–0.02. Using star-forming galaxies split by sSFR, we find that main sequence galaxies (log sSFR/yr{sup −1}∼−9) are mainly central galaxies in ∼10{sup 12.5}h{sup −1}M{sub ⊙} halos with the lowest clustering amplitude, while lower sSFR galaxies consist of a mixture of both central and satellite galaxies where those with the lowest M{sub *} are predominantly satellites influenced by their environment. Considering the lowest M{sub halo} samples in each M{sub *} bin, massive central galaxies reside in more massive halos with lower sSFRs than low mass ones, indicating star-forming central galaxies evolve from a low M{sub *}–high sSFR to a high M{sub *}–low sSFR regime. We also find that the most rapidly star-forming galaxies (log sSFR/yr{sup −1}>−8.5) are in more massive halos than main sequence ones, possibly implying galaxy mergers in dense environments are driving the active star formation. These results support the conclusion that the majority of star-forming galaxies follow secular evolution through the sustained but decreasing formation of stars.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

Molecular dynamics simulations of n-hexane at 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl) imide interface

Molecular dynamics simulations of n-hexane adsorbed onto the interface of 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl) imide ([bmim][Tf{sub 2}N]) are performed at three n-hexane surface densities, ranged from 0.7 to 2.3 {mu}mol/m{sup 2} at 300 K. For [bmim][Tf{sub 2}N] room-temperature ionic liquid, we use a non-polarizable all-atom force field with the partial atomic charges based on ab initio calculations for the isolated ion pair. The net charges of the ions are {+-}0.89e, which mimics the anion to cation charge transfer and polarization effects. The OPLS-AA force field is employed for modeling of n-hexane. The surface tension is computed using the mechanical route and its value decreases with increase of the n-hexane surface density. The [bmim][Tf{sub 2}N]/n-hexane interface is analyzed using the intrinsic method, and the structural and dynamic properties of the interfacial, sub-interfacial, and central layers are computed. We determine the surface roughness, global and intrinsic density profiles, and orientation ordering of the molecules to describe the structure of the interface. We further compute the survival probability, normal and lateral self-diffusion coefficients, and re-orientation correlation functions to elucidate the effects of n-hexane on dynamics of the cations and anions in the layers.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Molecular hydrogen solvated in water – A computational study

The aqueous hydrogen molecule is studied with molecular dynamics simulations at ambient temperature and pressure conditions, using a newly developed flexible and polarizable H{sub 2} molecule model. The design and implementation of this model, compatible with an existing flexible and polarizable force field for water, is presented in detail. The structure of the hydration layer suggests that first-shell water molecules accommodate the H{sub 2} molecule without major structural distortions and two-dimensional, radial-angular distribution functions indicate that as opposed to strictly tangential, the orientation of these water molecules is such that the solute is solvated with one of the free electron pairs of H{sub 2}O. The calculated self-diffusion coefficient of H{sub 2}(aq) agrees very well with experimental results and the time dependence of mean square displacement suggests the presence of caging on a time scale corresponding to hydrogen bond network vibrations in liquid water. Orientational correlation function of H{sub 2} experiences an extremely short-scale decay, making the H{sub 2}–H{sub 2}O interaction potential essentially isotropic by virtue of rotational averaging. The inclusion of explicit polarizability in the model allows for the calculation of Raman spectra that agree very well with available experimental data on H{sub 2}(aq) under differing pressure conditions, including accurate reproduction of the experimentally noted trends with solute pressure or concentration.

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

Handling Handles: Nonplanar Integrability in N = 4 Supersymmetric Yang-Mills Theory

We propose an integrability setup for the computation of correlation functions of gauge-invariant operators in N=4 supersymmetric Yang-Mills theory at higher orders in the large N c genus expansion and at any order in the ’t Hooft coupling g$2\atop{YM}$N c . In this multistep proposal, one polygonizes the string world sheet in all possible ways, hexagonalizes all resulting polygons, and sprinkles mirror particles over all hexagon junctions to obtain the full correlator. We test our integrability-based conjecture against a nonplanar four-point correlator of large 1/2 Bogomol’nyi-Prasad-Sommerfield operators at one and two loops.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

On the velocity in the Effective Field Theory of Large Scale Structures

We compute the renormalized two-point functions of density, divergence and vorticity of the velocity in the Effective Field Theory of Large Scale Structures. Because of momentum and mass conservation, the corrections from short scales to the large-scale power spectra of density, divergence and vorticity must start at order k{sup 4}. For the vorticity this constitutes one of the two leading terms. Exact (approximated) self-similarity of an Einstein-de Sitter (ΛCDM) background fixes the time dependence so that the vorticity power spectrum at leading order is determined by the symmetries of the problem and the power spectrum around the non-linear scale. We show that to cancel all divergences in the velocity correlators one needs new counterterms. These fix the definition of velocity and do not represent new properties of the system. For an Einstein-de Sitter universe, we show that all three renormalized cross- and auto-correlation functions have the same structure but different numerical coefficients, which we compute. We elucidate the differences between using momentum and velocity.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Logarithmic Superdiffusion in Two Dimensional Driven Lattice Gases

The spreading of density fluctuations in two-dimensional driven diffusive systems is marginally anomalous. Mode coupling theory predicts that the diffusivity in the direction of the drive diverges with time as (ln t){sup 2/3} with a prefactor depending on the macroscopic current-density relation and the diffusion tensor of the fluctuating hydrodynamic field equation. Here we present the first numerical verification of this behavior for a particular version of the two-dimensional asymmetric exclusion process. Particles jump strictly asymmetrically along one of the lattice directions and symmetrically along the other, and an anisotropy parameter p governs the ratio between the two rates. Using a novel massively parallel coupling algorithm that strongly reduces the fluctuations in the numerical estimate of the two-point correlation function, we are able to accurately determine the exponent of the logarithmic correction. In addition, the variation of the prefactor with p provides a stringent test of mode coupling theory.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

EVOLUTION OF STELLAR-TO-HALO MASS RATIO AT z = 0–7 IDENTIFIED BY CLUSTERING ANALYSIS WITH THE HUBBLE LEGACY IMAGING AND EARLY SUBARU/HYPER SUPRIME-CAM SURVEY DATA

We present clustering analysis results from 10,381 Lyman break galaxies (LBGs) at z ∼ 4–7, identified in the Hubble legacy deep imaging and new complimentary large-area Subaru/Hyper Suprime-Cam data. We measure the angular correlation functions of these LBGs at z ∼ 4, 5, 6, and 7 and fit these measurements using halo occupation distribution (HOD) models that provide an estimate of halo masses, M{sub h}∼(1−20)×10{sup 11} M{sub ⊙}. Our M{sub h} estimates agree with those obtained by previous clustering studies in a UV-magnitude versus M{sub h} plane and allow us to calculate stellar-to-halo mass ratios (SHMRs) of LBGs. By comparison with the z∼0 SHMR, we identify evolution of the SHMR from z∼0 to z∼4 and from z∼4 to z∼7 at the >98% confidence levels. The SHMR decreases by a factor of ∼2 from z∼0 to 4 and increases by a factor of ∼4 from z∼4 to 7 at the dark matter halo mass of M{sub h}∼10{sup 11} M{sub ⊙}. We compare our SHMRs with results of a hydrodynamic simulation and a semianalytic model and find that these theoretical studies do not predict the SHMR increase from z∼4 to 7. We obtain the baryon conversion efficiency (BCE) of LBGs at z∼4 and find that the BCE increases with increasing dark matter halo mass. Finally, we compare our clustering+HOD estimates with results from abundance matching techniques and conclude that the M{sub h} estimates of the clustering+HOD analyses agree with those of the simple abundance matching within a factor of 3, and that the agreement improves when using more sophisticated abundance matching techniques that include subhalos, incompleteness, and/or evolution in the star formation and stellar mass functions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Fractional Josephson current through a Luttinger liquid with topological excitations

Recently, the Majorana fermion has received great attentions due to its promising application in the fault-tolerant quantum computation. This application requires more accessible methods to detect the motion and braiding of the Majorana fermions. We use a Luttinger liquid ring to achieve this goal, where the ring geometry is nontrivial in the sense that it leads to fermion-parity-dependent topological excitations. First, we briefly review the essential physics of the Luttinger liquid and the Majorana fermion, in order to give an introduction of the general framework used in the following main work. Then, we theoretically investigated the DC Josephson effect between two topological superconductors via a Luttinger liquid ring. A low-energy effective Hamiltonian is derived to show the existence of the fractional Josephson current. Also, we find that the amplitude of the Josephson current, which is determined by the correlation function of Luttinger liquid, exhibits different behaviors in terms of the parity of Luttinger liquid due to the topological excitations. Our results suggest a possible method to detect the Majorana fermions and their tunneling process.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Hydrodynamics in adaptive resolution particle simulations: Multiparticle collision dynamics

A new adaptive resolution technique for particle-based multi-level simulations of fluids is presented. In the approach, the representation of fluid and solvent particles is changed on the fly between an atomistic and a coarse-grained description. The present approach is based on a hybrid coupling of the multiparticle collision dynamics (MPC) method and molecular dynamics (MD), thereby coupling stochastic and deterministic particle-based methods. Hydrodynamics is examined by calculating velocity and current correlation functions for various mixed and coupled systems. We demonstrate that hydrodynamic properties of the mixed fluid are conserved by a suitable coupling of the two particle methods, and that the simulation results agree well with theoretical expectations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗