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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Modelling of noble anaesthetic gases and high hydrostatic pressure effects in lipid bilayers

Our objective was to study molecular processes that might be responsible for inert gas narcosis and high-pressure nervous syndrome. The classical molecular dynamics trajectories (200 ns-long) of dioleoylphosphatidylcholine (DOPC) bilayers simulated by the Berger force field were evaluated for water and the atomic distribution of noble gases around DOPC molecules at a pressure range of 1 - 1000 bar and temperature of 310 Kelvin. Xenon and argon have been tested as model gases for general anesthetics, and neon has been investigated for distortions that are potentially responsible for neurological tremor at hyperbaric conditions. The analysis of stacked radial pair distribution functions of DOPC headgroup atoms revealed the explicit solvation potential of gas molecules, which correlates with their dimensions. The orientational dynamics of water molecules at the biomolecular interface should be considered as an influential factor; while excessive solvation effects appearing in the lumen of membrane-embedded ion channels could be a possible cause of inert gas narcosis. All the noble gases tested exhibit similar patterns of the order parameter for both DOPC acyl chains, which is opposite to the patterns found for the order parameter curve at high hydrostatic pressures in intact bilayers. This finding supports the ‘critical volume’ hypothesis of anesthesia pressure reversal. The irregular lipid headgroup-water boundary observed in DOPC bilayers saturated with neon in the pressure range of 1 - 100 bar could be associated with the possible manifestation of neurological tremor at the atomic scale. The non-immobilizer neon also demonstrated the highest momentum impact on the normal component of the DOPC diffusion coefficient representing monolayers undulations rate, which indicates enhanced diffusivity, rather than atom size, as the key factor.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2013

Entangled polymer chain melts: orientation and deformation dependent tube confinement and interchain entanglement elasticity

The phenomenological reptation-tube model is based on a single chain perspective and was originallyproposed to explain the remarkable viscoelastic properties of dense entangled polymer liquids.However, simulations over the last two decades have revealed a fundamental tension in the model: itassumes that bonded, single-chain backbone stresses are the sole polymer contribution to the slowlyrelaxing component of stress storage and elasticity, but mounting evidence suggests that at the locallevel of forces it is interchain contributions that dominate, as in simple liquids. Here we showthat based on a chain model constructed at the level of self-consistently determined primitive paths,an explicit force-level treatment of the correlated intermolecular contributions to stress that arisefrom chain uncrossability can essentially quantitatively predict the entanglement plateau modulusassociated with the soft rubbery response of polymer liquids. Analogies to transient localization andelasticity in glass-forming liquids are identified. Predictions for the effect of macroscopic deformationand anisotropic orientational order on the tube diameter are also made. Based on the interchainstress perspective the theory reproduces some aspects of the rheological response to shear and extensionaldeformations associated with the single chain tube model.

Sussman, Daniel↗
DOE OSTI2015

On how differently the quasi-harmonic approximation works for two isostructural crystals: Thermal properties of periclase and lime

Harmonic and quasi-harmonic thermal properties of two isostructural simple oxides (periclase, MgO, and lime, CaO) are computed with ab initio periodic simulations based on the density-functional-theory (DFT). The more polarizable character of calcium with respect to magnesium cations is found to dramatically affect the validity domain of the quasi-harmonic approximation that, for thermal structural properties (such as temperature dependence of volume, V(T), bulk modulus, K(T), and thermal expansion coefficient, α(T)), reduces from [0 K-1000 K] for MgO to just [0 K-100 K] for CaO. On the contrary, thermodynamic properties (such as entropy, S(T), and constant-volume specific heat, C{sub V}(T)) are described reliably at least up to 2000 K and quasi-harmonic constant-pressure specific heat, C{sub P}(T), up to about 1000 K in both cases. The effect of the adopted approximation to the exchange-correlation functional of the DFT is here explicitly investigated by considering five different expressions of three different classes (local-density approximation, generalized-gradient approximation, and hybrids). Computed harmonic thermodynamic properties are found to be almost independent of the adopted functional, whereas quasi-harmonic structural properties are more affected by the choice of the functional, with differences that increase as the system becomes softer.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Generalization of internal density-functional theory and Kohn-Sham scheme to multicomponent self-bound systems, and link with traditional density-functional theory

We generalize the recently developed ''internal'' density-functional theory (DFT) and Kohn-Sham scheme to multicomponent systems. We obtain a general formalism, applicable for the description of multicomponent self-bound systems (such as molecular systems where the nuclei are treated explicitly, atomic nuclei and mixtures of {sup 3}He and {sup 4}He droplets), where the fundamental translational symmetry has been treated correctly. The main difference with traditional DFT is the explicit inclusion of center-of-mass correlations in the functional. A large part of the paper is dedicated to the application to molecular systems, which permits us to clarify the approximations that underly traditional DFT.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

Cross-scale Efficient Tensor Contractions for Coupled Cluster Computations Through Multiple Programming Model Backends

Coupled-cluster methods provide highly accurate models of molecular structure by explicit numerical calculation of tensors representing the correlation between electrons. These calculations are dominated by a sequence of tensor contractions, motivating the development of numerical libraries for such operations. While based on matrix-matrix multiplication, these libraries are specialized to exploit symmetries in the molecular structure and in electronic interactions, and thus reduce the size of the tensor representation and the complexity of contractions. The resulting algorithms are irregular and their parallelization has been previously achieved via the use of dynamic scheduling or specialized data decompositions. We introduce our efforts to extend the Libtensor framework to work in the distributed memory environment in a scalable and energy efficient manner. We achieve up to 240 speedup compared with the best optimized shared memory implementation. We attain scalability to hundreds of thousands of compute cores on three distributed-memory architectures, (Cray XC30&XC40, BlueGene/Q), and on a heterogeneous GPU-CPU system (Cray XK7). As the bottlenecks shift from being compute-bound DGEMM's to communication-bound collectives as the size of the molecular system scales, we adopt two radically different parallelization approaches for handling load-imbalance. Nevertheless, we preserve a uni ed interface to both programming models to maintain the productivity of computational quantum chemists.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

The kinetic Sunyaev-Zel'dovich effect from reionization: simulated full-sky maps at arcminute resolution

The kinetic Sunyaev–Zel’dovich (kSZ) effect results from Thomson scattering by coherent flows in the reionized intergalactic medium. We present new results based on ray-tracing an 8 Gpc/h realization of reionization with resolution elements 2 Mpc/h (subtending ∼1′ at z = 6) on a side to create a full-sky kSZ map. The realization includes, self-consistently, the effects of reionization on scales corresponding to multipoles 10≲ℓ≲5000. We separate the kSZ map into Doppler (v), Ostriker–Vishniac (δv), patchy (xv), and third-order (xδv) components, and compute explicitly all the auto- and cross-correlations (e.g., 〈vv〉, 〈δvxv〉, etc.) that contribute to the total power. We find a complex and nonmonotonic dependence on the duration of reionization at ℓ∼300 and evidence for a non-negligible (10%–30%) contribution from connected four-point correlations, 〈xvxv〉{sub c}, usually neglected in analytical models. We also investigate the cross-correlation of linear matter and large-scale kSZ temperature fluctuations, focusing on (1) cross-power spectra with biased tracers of the matter density and (2) cold spots from infall onto large, rare H ii regions centered on peaks in the matter distribution at redshifts z>10 that are a generic non-Gaussian feature of patchy reionization. Finally, we show that the reionization history can be reconstructed at 5σ–10σ significance by correlating full-sky 21 cm maps stacked in bins with Δν = 10 MHz with existing cosmic microwave background (CMB) temperature maps at ℓ<500, raising the prospects for probing reionization by correlating CMB and LSS measurements. The resulting kSZ maps have been made publicly available at www.cita.utoronto.ca/∼malvarez/research/ksz-data/.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Why does the effective field theory of inflation work?

The effective field theory (EFT) of inflation has become the preferred method for computing cosmological correlation functions of the curvature fluctuation, ζ. It makes explicit use of the soft breaking of time diffeomorphisms by the inflationary background to organize the operators expansion in the action of the Goldstone mode π associated with this breaking. Despite its ascendancy, there is another method for calculating ζ correlators, involving the direct calculation of the so-called Horndeski action order by order in powers of ζ and its derivatives. The question we address in this work is whether or not the ζ correlators calculated in these seemingly different ways are in fact the same. The answer is that the actions to cubic order in either set of variables do indeed give rise to the same ζ bispectra, but that to make this equivalence manifest requires a careful understanding of the non-linear transformations relating π to ζ and how boundary terms in the actions are affected by imposing this relation. As a by product of our study we find that the calculations in the π language can be simplified considerably in a way that allows us to use only the linear part of the π−ζ relation simply by changing the coefficients of some of the operators in the EFT. We also note that a proper accounting of the boundary terms will be of the greatest importance when computing the bispectrum for more general initial states than the Bunch-Davies one.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Magnetic field correlations in random flow with strong steady shear

We analyze the magnetic kinematic dynamo in a conducting fluid where a stationary shear flow is accompanied by relatively weak random velocity fluctuations. The diffusionless and diffusion regimes are described. The growth rates of the magnetic field moments are related to the statistical characteristics of the flow describing divergence of the Lagrangian trajectories. The magnetic field correlation functions are examined, and their growth rates and scaling behavior are established. General assertions are illustrated by the explicit solution of a model where the velocity field is short-correlated in time.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

Unitarity Bounds and RG Flows in Time Dependent Quantum Field Theory

We generalize unitarity bounds on operator dimensions in conformal field theory to field theories with spacetime dependent couplings. Below the energy scale of spacetime variation of the couplings, their evolution can strongly affect the physics, effectively shifting the infrared operator scaling and unitarity bounds determined from correlation functions in the theory. We analyze this explicitly for large-N double-trace flows, and connect these to UV complete field theories. One motivating class of examples comes from our previous work on FRW holography, where this effect explains the range of flavors allowed in the dual, time dependent, field theory.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

A spherical harmonic transform approach to the indexing of electron back-scattered diffraction patterns

A new approach is proposed for the indexing of electron back-scattered diffraction (EBSD) patterns. The algorithm employs a spherical master EBSD pattern and computes its cross-correlation with a back-projected experimental pattern using the spherical harmonic transform (SHT). This approach is significantly faster than the recent dictionary indexing algorithm, but shares the latter’s robustness against noise. The underlying theory is presented, followed by example applications, one on a series of Ni EBSD data sets recorded with decreasing signal-to-noise ratio, the other on a large shot-peened Al data set. The dependence of indexing speed and memory usage on the SHT bandwidth is explored. The speed gains of the new algorithm are achieved by executing real-valued Fast Fourier Transforms, explicitly incorporating crystallographic symmetry in the cross-correlation computation, and using efficient loop ordering to improve the caching behavior. The algorithm produces a cross-correlation array in the zyz Euler space; an orientation refinement procedure is proposed based on analytical derivatives of the Wigner d functions. As a result, the new approach can be applied to any diffraction modality for which the scattered intensity can be represented on a spherical surface.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Nonequilibrium fluctuation-dissipation relations for one- and two-particle correlation functions in steady-state quantum transport

We study the non-equilibrium (NE) fluctuation-dissipation (FD) relations in the context of quantum thermoelectric transport through a two-terminal nanodevice in the steady-state. The FD relations for the one- and two-particle correlation functions are derived for a model of the central region consisting of a single electron level. Explicit expressions for the FD relations of the Green's functions (one-particle correlations) are provided. The FD relations for the current-current and charge-charge (two-particle) correlations are calculated numerically. We use self-consistent NE Green's functions calculations to treat the system in the absence and in the presence of interaction (electron-phonon) in the central region. We show that, for this model, there is no single universal FD theorem for the NE steady state. There are different FD relations for each different class of problems. We find that the FD relations for the one-particle correlation function are strongly dependent on both the NE conditions and the interactions, while the FD relations of the current-current correlation function are much less dependent on the interaction. The latter property suggests interesting applications for single-molecule and other nanoscale transport experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

On the molecular correlations that result in field-dependent conductivities in electrolyte solutions

Employing recent advances in response theory and nonequilibrium ensemble reweighting, we study the dynamic and static correlations that give rise to an electric field-dependent ionic conductivity in electrolyte solutions. We consider solutions modeled with both implicit and explicit solvents, with different dielectric properties, and at multiple concentrations. Implicit solvent models at low concentrations and small dielectric constants exhibit strongly field-dependent conductivities. We compare these results to Onsager-Wilson theory of the Wien effect, which provides a qualitatively consistent prediction at low concentrations and high static dielectric constants but is inconsistent away from these regimes. The origin of the discrepancy is found to be increased ion correlations under these conditions. Explicit solvent effects act to suppress nonlinear responses, yielding a weakly field-dependent conductivity over the range of physically realizable field strengths. By decomposing the relevant time correlation functions, we find that the insensitivity of the conductivity to the field results from the persistent frictional forces on the ions from the solvent. Our findings illustrate the utility of nonequilibrium response theory in rationalizing nonlinear transport behavior.

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

Near conformal perturbation theory in SYK type models

We present a systematic procedure to extract the dynamics of the low energy soft mode in SYK type models with a single energy scale J and emergent reparametrization symmetry in the IR. This is given in the framework of the perturbative scheme of arXiv:1608.07567 based on a specific (off-shell) breaking of conformal invariance in the UV, adjusted to yield the exact large-N saddle point. While this breaking term formally vanishes on-shell, it has a non-trivial effect on correlation functions and the effective action. In particular, it leads to the Schwarzian action with a specific coupling to bi-local matter. The method is applied to the evaluation of O(1) corrections to the correlation function of bi-locals. As a byproduct we confirm precise agreement with the explicit, symmetry breaking procedure. We provide a verification in the large q limit (Liouville theory), where the correlators can be calculated exactly at all length scales. In this case, our scheme illuminates how the enhanced O(J) and the subleading O(1) contributions originate from the Schwarzian dynamics of the soft mode and its interaction with h = 2 (bi-local) matter.

1/N expansion↗
DOE OSTI2018

Strongly correlated electrons: Ground states, excited states, and transport. Final report

The research supported by this grant focused on the quantum mechanical theory of the electrons in materials and molecules. Progress was made in dealing with electronic correlation effects in the ground state energy of molecular systems, and with topological concepts to classify the electronic state of molecules and materials, including excitation and transport properties. The physical and chemical properties of molecules and materials derive from their electronic structure, but the latter cannot be calculated exactly even with the most powerful computers because the computational cost of solving the exact equations of quantum mechanics increases exponentially with the number of electrons. The exponential cost originates from the correlations among the electrons that repel each other via Coulombic forces. In this project we have developed a new functional approximation for the ground state electronic energy that includes explicitly, and in a controllable way, the effects of the interelectronic correlations. In addition we have further developed topological concepts for classifying the electronic states of periodic ring molecules and solids. Topological concepts are very powerful because they allow us to predict subtle properties of materials and molecules using very general geometrical properties of the electron wavefunctions that do not depend on the quantitative details of the electronic interactions, which are very difficult to calculate with high accuracy. The development of a new class of controlled functional approximations for the ground state energy of molecules and materials was the main goal of the project. It has been fulfilled with the formulation of the occupation-probabilities natural orbital functional theory (OP-NOFT). This approach introduces new theoretical concepts but practical application has proved to be harder than anticipated. So far it has been utilized only at its lowest level of approximation in the context of relatively small molecules (with up to 16 atoms). The study of topological properties of the electron wavefunctions in materials was not proposed in the original proposal but was prompted during the funding period by our interaction with leading experimental groups in materials chemistry and physics at Princeton University.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

The Schwinger-Keldysh coset construction

The coset construction is a tool for systematically building low energy effective actions for Nambu-Goldstone modes. This technique is typically used to compute time-ordered correlators appropriate for S-matrix computations for systems in their ground state. In this paper, we extend this technique to the Schwinger-Keldysh formalism, which enables one to calculate a wider variety of correlators and applies also to systems in a mixed state. We focus our attention on internal symmetries and demonstrate that, after identifying the appropriate symmetry breaking pattern, Schwinger-Keldysh effective actions for Nambu-Goldstone modes can be constructed using the standard rules of the coset construction. Particular emphasis is placed on the thermal state and ensuring that correlators satisfy the KMS relation. We also discuss explicitly the power counting scheme underlying our effective actions. We comment on the similarities and differences between our approach and others that have previously appeared in the literature. In particular, our prescription does not require the introduction of additional “diffusive” symmetries and retains the full non-linear structure generated by the coset construction. We conclude with a series of explicit examples, including a computation of the finite-temperature two-point functions of conserved spin currents in non-relativistic paramagnets, antiferromagnets, and ferromagnets. Along the way, we also clarify the discrete symmetries that set antiferromagnets apart from ferromagnets, and point out that the dynamical KMS symmetry must be implemented in different ways in these two systems.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2011

Gogny HFB prediction of nuclear structure properties

Large scale mean field calculations from proton to neutron drip lines have been performed using the Hartree-Fock-Bogoliubov method based on the Gogny nucleon-nucleon effective interaction. This extensive study has shown the ability of the method to reproduce bulk nuclear structure data available experimentally. This includes nuclear masses, radii, matter densities, deformations, moment of inertia as well as collective mode (low energy and giant resonances). In particular, the first mass table based on a Gogny-Hartree-Fock-Bogolyubov calculation including an explicit and coherent account of all the quadrupole correlation energies is presented. The rms deviation with respect to essentially all the available mass data is 798 keV. Nearly 8000 nuclei have been studied under the axial symmetry hypothesis and going beyond the mean-field approach.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2013

Reliable Modeling of the Electronic Spectra of Realistic Uranium Complexes

We present an EOMCCSD (equation of motion coupled cluster with singles and doubles) study of excited states of the small [UO2]2+ and [UO2]+ model systems as well as the larger UV IO2(saldien) complex. In addition, the triples contribution within the EOMCCSDT and CR-EOMCCSD(T) (completely renormalized EOMCCSD with non-iterative triples) approaches for the [UO2]2+ and [UO2]+ systems as well as the active-space variant of the CR-EOMCCSD(T) method | CREOMCCSd(t) | for the UV IO2(saldien) molecule are investigated. The coupled cluster data was employed as benchmark to chose the "best" appropriate exchange--correlation functional for subsequent time-dependent density functional (TD-DFT) studies on the transition energies for closed-shell species. Furthermore, the influence of the saldien ligands on the electronic structure and excitation energies of the [UO2]+ molecule is discussed. The electronic excitations as well as their oscillator dipole strengths modeled with TD-DFT approach using the CAM-B3LYP exchange{correlation functional for the [UV O2(saldien)]- with explicit inclusion of two DMSOs are in good agreement with the experimental data of Takao et al. [Inorg. Chem. 49, 2349-2359, (2010)].

Environmental Molecular Sciences Laboratory↗
DOE OSTI2011

Scattering-matrix approach to Casimir-Lifshitz force and heat transfer out of thermal equilibrium between arbitrary bodies

We study the radiative heat transfer and the Casimir-Lifshitz force occurring between two bodies in a system out of thermal equilibrium. We consider bodies of arbitrary shape and dielectric properties, held at two different temperatures and immersed in environmental radiation at a third different temperature. We derive explicit closed-form analytic expressions for the correlations of the electromagnetic field and for the heat transfer and Casimir-Lifshitz force in terms of the bodies' scattering matrices. We then consider some particular cases which we investigate in detail: the atom-surface and the slab-slab configurations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗