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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 OSTI2014

X-ray Studies of Interfacial Strontium–Extractant Complexes in a Model Solvent Extraction System

The interfacial behavior of a model solvent extraction liquidliquid system, consisting of solutions of dihexadecyl phosphate (DHDP) in dodecane and SrCl2 in water, was studied to determine the structure of the interfacial ionextractant complex and its variation with pH. Previous experiments on a similar extraction system with ErCl3 demonstrated that the kinetics of the extraction process could be greatly retarded by cooling through an adsorption transition, thus providing a method to immobilize ionextractant complexes at the interface and further characterize them with X-ray interface-sensitive techniques. Here, we use this same method to study the SrCl2 system. X-ray reflectivity and fluorescence near total reflection measured the molecular-scale interfacial structure above and below the adsorption transition for a range of pH. Below the transition, DHDP molecules form a homogeneous monolayer at the interface with Sr2+ coverage increasing from zero to saturation (one Sr2+ per two DHDP) within a narrow range of pH. Experimental values of Sr2+ interfacial density determined from fluorescence measurements are larger than those from reflectivity measurements. Although both techniques probe Sr2+ bound to DHDP, only the fluorescence provides adequate sensitivity to Sr2+ in the diffuse double layer. A Stern equation determines the Sr2+ binding constant from the reflectivity measurements and the additional Sr2+ measured in the diffuse double layer is accounted for by GouyChapman theory. Above the transition temperature, a dilute concentration of DHDPSr complexes resides at the interface, even for temperatures far above the transition. A comparison is made of the structure of the interfacial ionextractant complex for this divalent metal ion to recent results on trivalent Er3+ metal ions, which provides insight into the role of metal ion charge on the structure of interfacial ionextractant complexes, as well as implications for extraction of these two differently charged ions

Bu, Wei↗
DOE OSTI2014

Peridynamic thermal diffusion

This study presents the derivation of ordinary state-based peridynamic heat conduction equation based on the Lagrangian formalism. The peridynamic heat conduction parameters are related to those of the classical theory. An explicit time stepping scheme is adopted for numerical solution of various benchmark problems with known solutions. It paves the way for applying the peridynamic theory to other physical fields such as neutronic diffusion and electrical potential distribution.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Luminescent coupling in planar opto-electronic devices

Effects of luminescent coupling are observed in monolithic 5 V, five-junction GaAs phototransducers. Power conversion efficiency was measured at 61.6% ± 3% under the continuous, monochromatic illumination for which they were designed. Modeling shows that photon recycling can account for up to 350 mV of photovoltage in these devices. Drift-diffusion based simulations including a luminescent coupling term in the continuity equation show a broadening of the internal quantum efficiency curve which agrees well with experimental measurements. Luminescent coupling is shown to expand the spectral bandwidth of the phototransducer by a factor of at least 3.5 for devices with three or more junctions, even in cases where multiple absorption/emission events are required to transfer excess carriers into the limiting junction. We present a detailed description of the novel luminescent coupling modeling technique used to predict these performance enhancements.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Weakly dynamic dark energy via metric-scalar couplings with torsion

We study the dynamical aspects of dark energy in the context of a non-minimally coupled scalar field with curvature and torsion. Whereas the scalar field acts as the source of the trace mode of torsion, a suitable constraint on the torsion pseudo-trace provides a mass term for the scalar field in the effective action. In the equivalent scalar-tensor framework, we find explicit cosmological solutions representing dark energy in both Einstein and Jordan frames. We demand the dynamical evolution of the dark energy to be weak enough, so that the present-day values of the cosmological parameters could be estimated keeping them within the confidence limits set for the standard LCDM model from recent observations. For such estimates, we examine the variations of the effective matter density and the dark energy equation of state parameters over different redshift ranges. In spite of being weakly dynamic, the dark energy component differs significantly from the cosmological constant, both in characteristics and features, for e.g. it interacts with the cosmological (dust) fluid in the Einstein frame, and crosses the phantom barrier in the Jordan frame. We also obtain the upper bounds on the torsion mode parameters and the lower bound on the effective Brans-Dicke parameter. The latter turns out to be fairly large, and in agreement with the local gravity constraints, which therefore come in support of our analysis.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Coarse-Graining Conformational Dynamics with Multidimensional Generalized Langevin Equation: How, When, and Why

A data-driven ab initio generalized Langevin equation (AIGLE) approach is developed to learn and simulate high-dimensional, heterogeneous, coarse-grained (CG) conformational dynamics. Constrained by the fluctuation–dissipation theorem, the approach can build CG models in dynamical consistency (DC) with all-atom molecular dynamics. Here, we also propose practical criteria for AIGLE to enforce long-term DC. Case studies of a toy polymer, with 20 CG sites, and the alanine dipeptide, with two dihedral angles, elucidate why one should adopt AIGLE or its Markovian limit for modeling CG conformational dynamics in practice.

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

Multi-stage preconditioners for thermal–compositional–reactive flow in porous media

We present a family of multi-stage preconditioners for coupled thermal-compositional-reactive reservoir simulation problems. The most common preconditioner used in industrial practice, the Constrained Pressure Residual (CPR) method, was designed for isothermal models and does not offer a specific strategy for the energy equation. For thermal simulations, inadequate treatment of the temperature unknown can cause severe conver-gence degradation. When strong thermal diffusion is present, the energy equation exhibits significant elliptic behavior that cannot be accurately corrected by CPR's second stage. In this work, we use Schur-complement decompositions to extract a temperature subsystem and apply an Algebraic MultiGrid (AMG) approximation as an additional preconditioning stage to improve the treatment of the energy equation. We present results for several two-dimensional hot air injection problems using an extra heavy oil, including challenging reactive In-Situ Combustion (ISC) cases. We show improved performance and robustness across different thermal regimes, from advection dominated (high Péclet number) to diffusion dominated (low Péclet number). The number of linear iterations is reduced by 40–85% compared to standard CPR for both homogeneous and heterogeneous media, and the new methods exhibit almost no sensitivity to the thermal regime.

42 ENGINEERING↗
NASA NTRS1984

Dynamic response of shock waves in transonic diffuser and supersonic inlet - An analysis with the Navier-Stokes equations and adaptive grid

An existing method which solves the multi-dimensional ensemble-averaged compressible time-dependent Navier-Stokes equations in conjunction with mixing length turbulence model and shock capturing technique has been extended to include the shock-tracking adaptive grid systems. The numerical scheme for solving the governing equations is based on a linearized block implicit approach. The effects of grid-motion and grid-distribution on the calculated flow solutions have been studied in relative detail and this is carried out in the context of physically steady, shocked flows computed with non-stationary grids. Subsequently, the unsteady dynamics of the flows occurring in a supercritically operated transonic diffuser and a mixed compression supersonic inlet have been investigated with the adaptive grid systems by solving the Navier-Stokes equations.

Liu, N.-S.↗
DOE OSTI2014

A molecular dynamics study of intramolecular proton transfer reaction of malonaldehyde in solutions based upon mixed quantum-classical approximation. I. Proton transfer reaction in water

In order to investigate proton transfer reaction in solution, mixed quantum-classical molecular dynamics calculations have been carried out based on our previously proposed quantum equation of motion for the reacting system [A. Yamada and S. Okazaki, J. Chem. Phys. 128, 044507 (2008)]. Surface hopping method was applied to describe forces acting on the solvent classical degrees of freedom. In a series of our studies, quantum and solvent effects on the reaction dynamics in solutions have been analysed in detail. Here, we report our mixed quantum-classical molecular dynamics calculations for intramolecular proton transfer of malonaldehyde in water. Thermally activated proton transfer process, i.e., vibrational excitation in the reactant state followed by transition to the product state and vibrational relaxation in the product state, as well as tunneling reaction can be described by solving the equation of motion. Zero point energy is, of course, included, too. The quantum simulation in water has been compared with the fully classical one and the wave packet calculation in vacuum. The calculated quantum reaction rate in water was 0.70 ps{sup −1}, which is about 2.5 times faster than that in vacuum, 0.27 ps{sup −1}. This indicates that the solvent water accelerates the reaction. Further, the quantum calculation resulted in the reaction rate about 2 times faster than the fully classical calculation, which indicates that quantum effect enhances the reaction rate, too. Contribution from three reaction mechanisms, i.e., tunneling, thermal activation, and barrier vanishing reactions, is 33:46:21 in the mixed quantum-classical calculations. This clearly shows that the tunneling effect is important in the reaction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1975

Chemical potential effects on neutrino diffusion in supernovae

The validity of imposing a zero chemical potential for neutrinos in hydrodynamic calculations of collapsing supernovae is investigated in the diffusion approximation of neutrino transport. A coupled system of equations is solved for neutrino and energy diffusion fluxes as well as lepton diffusion in a collapsing supernovae ambient medium, and the results indicate a substantial growth in the neutrino chemical potential for densities greater than 10 to the 12th power gm/cu cm. The rate of energy transport is shown to be significantly affected by increases in Fermi integrals and chemical-potential gradients accompanied by decreases in temperature, and the extent of neutrino particle/antiparticle reactions is found also to affect energy diffusion rates. It is concluded that the photon-like behavior usually assumed for neutrinos may be incorrect and that an extension of the Sn transport approximation to include lepton characteristics is necessary for a definitive answer to the question of neutrino transport in supernovae.

Mazurek, T. J.↗
DOE OSTI2013

A new least-squares transport equation compatible with voids

We define a new least-squares transport equation that is applicable in voids, can be solved using source iteration with diffusion-synthetic acceleration, and requires only the solution of an independent set of second-order self-adjoint equations for each direction during each source iteration. We derive the equation, discretize it using the S{sub n} method in conjunction with a linear-continuous finite-element method in space, and computationally demonstrate various of its properties. (authors)

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Classical non-Markovian Boltzmann equation

The modeling of particle transport involves anomalous diffusion, (x²(t) ) ∝ t{sup α} with α ≠ 1, with subdiffusive transport corresponding to 0 < α < 1 and superdiffusive transport to α > 1. These anomalies give rise to fractional advection-dispersion equations with memory in space and time. The usual Boltzmann equation, with only isolated binary collisions, is Markovian and, in particular, the contributions of the three-particle distribution function are neglected. We show that the inclusion of higher-order distribution functions give rise to an exact, non-Markovian Boltzmann equation with resulting transport equations for mass, momentum, and kinetic energy with memory in both time and space. The two- and the three-particle distribution functions are considered under the assumption that the two- and the three-particle correlation functions are translationally invariant that allows us to obtain advection-dispersion equations for modeling transport in terms of spatial and temporal fractional derivatives.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

CMB spectral distortions as solutions to the Boltzmann equations

We propose to re-interpret the cosmic microwave background spectral distortions as solutions to the Boltzmann equation. This approach makes it possible to solve the second order Boltzmann equation explicitly, with the spectral y distortion and the momentum independent second order temperature perturbation, while generation of μ distortion cannot be explained even at second order in this framework. We also extend our method to higher order Boltzmann equations systematically and find new type spectral distortions, assuming that the collision term is linear in the photon distribution functions, namely, in the Thomson scattering limit. As an example, we concretely construct solutions to the cubic order Boltzmann equation and show that the equations are closed with additional three parameters composed of a cubic order temperature perturbation and two cubic order spectral distortions. The linear Sunyaev-Zel'dovich effect whose momentum dependence is different from the usual y distortion is also discussed in the presence of the next leading order Kompaneets terms, and we show that higher order spectral distortions are also generated as a result of the diffusion process in a framework of higher order Boltzmann equations. The method may be applicable to a wider class of problems and has potential to give a general prescription to non-equilibrium physics.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Quantum diffusion during inflation and primordial black holes

We calculate the full probability density function (PDF) of inflationary curvature perturbations, even in the presence of large quantum backreaction. Making use of the stochastic-δ N formalism, two complementary methods are developed, one based on solving an ordinary differential equation for the characteristic function of the PDF, and the other based on solving a heat equation for the PDF directly. In the classical limit where quantum diffusion is small, we develop an expansion scheme that not only recovers the standard Gaussian PDF at leading order, but also allows us to calculate the first non-Gaussian corrections to the usual result. In the opposite limit where quantum diffusion is large, we find that the PDF is given by an elliptic theta function, which is fully characterised by the ratio between the squared width and height (in Planck mass units) of the region where stochastic effects dominate. We then apply these results to the calculation of the mass fraction of primordial black holes from inflation, and show that no more than ∼ 1 e -fold can be spent in regions of the potential dominated by quantum diffusion. We explain how this requirement constrains inflationary potentials with two examples.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

CONDUCTION IN LOW MACH NUMBER FLOWS. I. LINEAR AND WEAKLY NONLINEAR REGIMES

Thermal conduction is an important energy transfer and damping mechanism in astrophysical flows. Fourier's law, in which the heat flux is proportional to the negative temperature gradient, leading to temperature diffusion, is a well-known empirical model of thermal conduction. However, entropy diffusion has emerged as an alternative thermal conduction model, despite not ensuring the monotonicity of entropy. This paper investigates the differences between temperature and entropy diffusion for both linear internal gravity waves and weakly nonlinear convection. In addition to simulating the two thermal conduction models with the fully compressible Navier-Stokes equations, we also study their effects in the reduced ''soundproof'' anelastic and pseudoincompressible (PI) equations. We find that in the linear and weakly nonlinear regime, temperature and entropy diffusion give quantitatively similar results, although there are some larger errors in the PI equations with temperature diffusion due to inaccuracies in the equation of state. Extrapolating our weakly nonlinear results, we speculate that differences between temperature and entropy diffusion might become more important for strongly turbulent convection.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

A computational thrombus formation model: application to an idealized two-dimensional aneurysm treated with bare metal coils

Cardiovascular implantable devices alter the biofluid dynamics and biochemistry of the blood in which they are placed. These perturbations can lead to thrombus formation which may or may not be desired, depending on the application. In this work, a computational model is developed that couples biofluid dynamics and biochemistry to predict the clotting response of blood to such devices. The model consists of 28 advection–diffusion–reaction partial differential equations to track proteins in the blood involved in clotting and utilizes boundary flux terms to model the initiation of the intrinsic clotting pathway at thrombogenic device surfaces. We use this model to simulate the transient clot growth within a 2D idealized bifurcation aneurysm filled with various distributions of bare metal coils with similar packing densities. The clot model predicts initial clot formation to occur in areas along coil surfaces where flow is minimal and where time-averaged shear rates are the smallest. Among the six coil-filled aneurysm cases simulated, maximum thrombus occlusion ranged between 80.8 and 92.2% of the post-treatment aneurysm volume and was achieved 325–450 s after treatment. Finally, with further refinement and validation, the computational clotting model will be a valuable engineering tool for evaluating and comparing the relative performance of cardiovascular implantable devices.

60 APPLIED LIFE SCIENCES↗