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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 1,207 records · Page 67
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Simulating sticky particles: A Monte Carlo method to sample a stratification

Many problems in materials science and biology involve particles interacting with strong, short-ranged bonds that can break and form on experimental timescales. Treating such bonds as constraints can significantly speed up sampling their equilibrium distribution, and there are several methods to sample probability distributions subject to fixed constraints. We introduce a Monte Carlo method to handle the case when constraints can break and form. More generally, the method samples a probability distribution on a stratification: a collection of manifolds of different dimensions, where the lower-dimensional manifolds lie on the boundaries of the higher-dimensional manifolds. We show several applications of the method in polymer physics, self-assembly of colloids, and volume calculation in high dimensions.

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

Calculation of self-diffusion coefficients in supercritical carbon dioxide using mean force kinetic theory

This paper presents an application of mean force kinetic theory (MFT) to the calculation of the self-diffusivity of CO 2 in the supercritical fluid regime. Two modifications to the typical application of MFT are employed to allow its application to a system of molecular species. Therefore, the first is the assumption that the inter-particle potential of mean force can be obtained from the molecule center-of-mass pair correlation function, which in the case of CO 2 is the C–C pair correlation function. The second is a new definition of the Enskog factor that describes the effect of correlations at the surface of the collision volume. The new definition retains the physical picture that this quantity represents a local density increase, resulting from particle correlations, relative to that in the zero density homogeneous fluid limit. These calculations are facilitated by the calculation of pair correlation functions from molecular dynamics (MD) simulations using the FEPM2 molecular CO2 model. The self-diffusivity calculated from theory is in good agreement with that from MD simulations up to and slightly beyond the density at the location of the Frenkel line. The calculation is compared with and is found to perform similarly well to other commonly used models but has a greater potential for application to systems of mixed species and to systems of particles with long range interatomic potentials due to electrostatic interactions.

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

Inverse design of equilibrium cluster fluids applied to a physically informed model

Inverse design strategies have proven highly useful for the discovery of interaction potentials that prompt self-assembly of a variety of interesting structures. However, often the optimized particle interactions do not have a direct relationship to experimental systems. In this work, we show that Relative Entropy minimization is able to discover physically meaningful parameter sets for a model interaction built from depletion attraction and electrostatic repulsion that yield self-assembly of size-specific clusters. Here, we then explore the sensitivity of the optimized interaction potentials with respect to deviations in the underlying physical quantities, showing that clustering behavior is largely preserved even as the optimized parameters are perturbed.

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

Quadrupole-mediated dielectric response and the charge-asymmetric solvation of ions in water

Treating water as a linearly responding dielectric continuum on molecular length scales allows very simple estimates of the solvation structure and thermodynamics for charged and polar solutes. While this approach can successfully account for basic length and energy scales of ion solvation, computer simulations indicate not only its quantitative inaccuracies but also its inability to capture some basic and important aspects of microscopic polarization response. Here, we consider one such shortcoming, a failure to distinguish the solvation thermodynamics of cations from that of otherwise-identical anions, and we pursue a simple, physically inspired modification of the dielectric continuum model to address it. The adaptation is motivated by analyzing the orientational response of an isolated water molecule whose dipole is rigidly constrained. Its free energy suggests a Hamiltonian for dipole fluctuations that accounts implicitly for the influence of higher-order multipole moments while respecting constraints of molecular geometry. Finally, we propose a field theory with the suggested form, whose nonlinear response breaks the charge symmetry of ion solvation. An approximate variational solution of this theory, with a single adjustable parameter, yields solvation free energies that agree closely with simulation results over a considerable range of solute size and charge.

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 OSTI2021

A theory of localized excitations in supercooled liquids

Here, a new connection between the structure and dynamics in glass-forming liquids is presented. We show how the origin of spatially localized excitations, as defined by the dynamical facilitation (DF) theory, can be understood from a structure-based framework. This framework is constructed by associating excitation events in the DF theory to hopping events between energy minima in the potential energy landscape (PEL). By reducing the PEL to an equal energy well picture and applying a harmonic approximation, we develop a field theory to describe elastic fluctuations about inherent states, which are energy minimizing configurations of the PEL. We model an excitation as a shear transformation zone (STZ) inducing a localized pure shear deformation onto an inherent state. We connect STZs to T1 transition events that break the elastic bonds holding the local structure of an inherent state. A formula for the excitation energy barrier, denoted as J σ , is obtained as a function of inherent-state elastic moduli and the radial distribution function. The energy barrier from the current theory is compared to the one predicted by the DF theory where good agreement is found in various two-dimensional continuous poly-disperse atomistic models of glass formers. These results strengthen the role of structure and elasticity in driving glassy dynamics through the creation and relaxation of localized excitations.

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

The microscopic mechanism of bulk melting of ice

We study the initial stages of homogeneous melting of a hexagonal ice crystal at coexistence and at moderate superheating. Our trajectory-based computer simulation approach provides a comprehensive picture of the events that lead to melting, from the initial accumulation of 5+7 defects, via the formation of L-D and interstitial-vacancy pairs, to the formation of a liquid nucleus. Of the different types of defects that we observe to be involved in melting, a particular kind of 5+7 type defect (type 5) plays a prominent role as it often forms prior to the formation of the initial liquid nucleus and close to the site where the nucleus forms. Hence, like other solids, ice homogeneously melts via the prior accumulation of defects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Activated relaxation in supercooled monodisperse atomic and polymeric WCA fluids: Simulation and ECNLE theory

Here, we combine simulation and Elastically Collective Nonlinear Langevin Equation (ECNLE) theory to study the activated relaxation in monodisperse atomic and polymeric Weeks–Chandler–Andersen (WCA) liquids over a wide range of temperatures and densities in the supercooled regime under isochoric conditions. By employing novel crystal-avoiding simulations, metastable equilibrium dynamics is probed in the absence of complications associated with size polydispersity. Based on a highly accurate structural input from integral equation theory, ECNLE theory is found to describe well the simulated density and temperature dependences of the alpha relaxation time of atomic fluids using a single system-specific parameter, a c , that reflects the nonuniversal relative importance of local cage and collective elastic barriers. For polymer fluids, the explicit dynamical effect of local chain connectivity is modeled at the fundamental dynamic free energy trajectory level based on a different parameter, N c , that quantifies the degree of intramolecular correlation of bonded segment activated barrier hopping. For the flexible chain model studied, a physically intuitive value of N c ≈ 2 results in good agreement between simulation and theory. A direct comparison between atomic and polymeric systems reveals that chain connectivity can speed up activated segmental relaxation due to weakening of equilibrium packing correlations but can slow down relaxation due to local bonding constraints. The empirical thermodynamic scaling idea for the alpha time is found to work well at high densities or temperatures but fails when both density and temperature are low. The rich and subtle behaviors revealed from simulation for atomic and polymeric WCA fluids are all well captured by ECNLE theory.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Measuring higher-order moments of neutron-time-of-flight data for cryogenic inertial confinement fusion implosions on OMEGA

Ion temperatures serve as an important diagnostic for inertial confinement fusion (ICF) implosions. In direct-drive ICF experiments on OMEGA, neutron-time-of-flight (nTOF) data are used to infer the ion temperature of the fusing plasma produced in the implosion experiment. The analysis of the nTOF data requires an assumption about the shape of the underlying source signal. Since the source nTOF signal is a near-replica of the neutron energy spectrum, an ideal Gaussian shape, corresponding to the neutron energy spectrum of a uniform temperature plasma, is routinely employed. However, spatial and temporal variations of the ion temperature in the plasma give rise to higher-order moments, which were first described by Munro [Nucl. Fusion 56, 036001 (2016)]. In this work, we show a simpler alternative analysis to derive moments of the neutron energy spectrum for a plasma with variations in ion temperature. We also present a revised analysis of measured nTOF signals that uses a model with an additional degree of freedom to take into account the effect of ion temperature variations on the shape of the spectrum. Compared to presently used nTOF analysis, the revised analysis yields on average ≈2× more accurate fits to the data and up to 15% higher ion temperatures for cryogenic experiments. As a result, we quantify the ion temperature inflation caused by radially symmetric fluid flows, which are present even in a symmetric implosion, and which serve as a lower bound on the ion temperature inflation in real implosions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Microscopic insights into the solvation of polyethylene glycol chains in water: A machine learning potential approach

Polyethylene glycol (PEG) is a structurally simple, nontoxic, and water-soluble polymer widely utilized in medical and pharmaceutical applications. Notably, when a PEG chain is immersed in water, the surrounding water molecules play a key role in driving conformational changes of this macromolecule. In this study, we explore the solvation behavior of PEG under mechanical strain using molecular dynamics simulations, with an interatomic potential obtained from machine learning. Our focus is on the transition from the favored coil-like conformation to an extended one under external force. Through analyses of radial distribution functions, hydrogen bonding, and solvation dynamics, we uncover how mechanical stretching influences the local hydration environment. Furthermore, we disentangle the enthalpic and entropic contributions to the conformational stability of PEG in water. Surprisingly, our neural network potential model identifies dewetting of PEG C-atoms, and not water H-bonding with PEG O-atoms, as the main enthalpic driving force for the coiling of PEG in water.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

1 {mu}m EXCESS SOURCES IN THE UKIDSS. I. THREE T DWARFS IN THE SLOAN DIGITAL SKY SURVEY SOUTHERN EQUATORIAL STRIPE

We report the discovery of two field brown dwarfs, ULAS J0128-0041 and ULAS J0321+0051, and the rediscovery of ULAS J0226+0051 (IfA 0230-Z1), in the Sloan Digital Sky Survey (SDSS) southern equatorial stripe. They are found in the course of our follow-up observation program of 1 {mu}m excess sources in the United Kingdom Infrared Telescope Infrared Deep Sky Survey. The Gemini Multi-Object Spectrographs spectra at red optical wavelengths (6500-10500 A) are presented, which reveal that they are early-T dwarfs. The classification is also supported by their optical to near-infrared colors. It is noted that ULAS J0321+0051 is one of the faintest currently known T dwarfs. The estimated distances to the three objects are 50-110 pc, thus they are among the most distant field T dwarfs known. The dense temporal coverage of the target fields achieved by the SDSS-II Supernova Survey allows us to perform a simple time-series analysis of the dwarfs. We create stacked images of each year from 2002-2007 and find significant proper motions of 150-290 mas yr{sup -1} or transverse velocities of 40-100 km s{sup -1} for ULAS J0128-0041 and ULAS J0226+0051. We also find that there are no detectable, long-term (a-few-year) brightness variations above a few times 0.1 mag for the two brown dwarfs.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2011

THE CENTRAL REGION OF THE NEARBY SEYFERT 2 GALAXY NGC 4945: A PAIR OF SPIRALS

NGC 4945 is a Seyfert 2 galaxy at a distance of 3.82 Mpc. Its relative proximity has permitted a detailed Submillimeter Array study of the circumnuclear molecular gas in a galaxy exhibiting an active galactic nucleus (AGN). Based on an analysis of the high-resolution velocity field of the central region (20'' x 20'', 1'' = 19 pc), we demonstrate that the S-shaped structure of the isovelocity contours is well reproduced by the numerical results of a two-dimensional hydrodynamical simulation. In particular, the velocity structure is represented by the bending produced by a shock along the spiral density waves, which are excited at the outer-inner Lindblad resonance (OILR) by a fast rotating bar. The simulated density map reveals a pair of tightly wound spirals in the center which pass through most of the ring-like (claimed to be a circumnuclear starburst ring by other authors) high-intensity region in the observations as well as intersect several Pa{alpha} emission line knots located outside the ring-like region. The calculated mass inflow rate at a scale of 50 pc is about three times the inferred mass accretion rate of the AGNs of NGC 4945. We find that self-gravity of the gas is important and should be included in our model for NGC 4945. The model is compared with the gas orbit model discussed in Lim et al., and it is shown that the hydrodynamic model provides a better match to the observed position-velocity diagram and, hence, provides a more reliable prediction of the OILR position.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

TESTING MODELS OF MAGNETIC FIELD EVOLUTION OF NEUTRON STARS WITH THE STATISTICAL PROPERTIES OF THEIR SPIN EVOLUTIONS

We test models for the evolution of neutron star (NS) magnetic fields (B). Our model for the evolution of the NS spin is taken from an analysis of pulsar timing noise presented by Hobbs et al.. We first test the standard model of a pulsar's magnetosphere in which B does not change with time and magnetic dipole radiation is assumed to dominate the pulsar's spin-down. We find that this model fails to predict both the magnitudes and signs of the second derivatives of the spin frequencies ({nu}-double dot). We then construct a phenomenological model of the evolution of B, which contains a long-term decay (LTD) modulated by short-term oscillations; a pulsar's spin is thus modified by its B-evolution. We find that an exponential LTD is not favored by the observed statistical properties of {nu}-double dot for young pulsars and fails to explain the fact that {nu}-double dot is negative for roughly half of the old pulsars. A simple power-law LTD can explain all the observed statistical properties of {nu}-double dot. Finally, we discuss some physical implications of our results to models of the B-decay of NSs and suggest reliable determination of the true ages of many young NSs is needed, in order to constrain further the physical mechanisms of their B-decay. Our model can be further tested with the measured evolutions of {nu}-dot and {nu}-double dot for an individual pulsar; the decay index, oscillation amplitude, and period can also be determined this way for the pulsar.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

A COMPARISON OF THE INTENSITIES AND ENERGIES OF GRADUAL SOLAR ENERGETIC PARTICLE EVENTS WITH THE DYNAMICAL PROPERTIES OF ASSOCIATED CORONAL MASS EJECTIONS

Gradual solar energetic particle (SEP) events observed at 1 AU are produced by shocks driven by coronal mass ejections (CMEs). Characterizations of the remotely imaged CMEs and of their associated SEP events observed in situ can be used to increase our ability to forecast SEP events and to understand better the physical connections between the two phenomena. We carry out a statistical comparison of the peak intensities Ip20, of 120 western-hemisphere 20 MeV SEP events with those of their associated CMEs observed by the Solar and Heliospheric Observatory/Large Angle and Spectrometric Coronagraph over the past solar cycle. For a subset of 96 events observed with the EPACT instrument on the Wind spacecraft we also compare the SEP 2 MeV peak intensities Ip2, power-law energy spectral exponents {gamma}, total SEP energies Esep, and 2 MeV nuc{sup -1} H/He ratios with CME properties. New analyses of white-light CME images enable us to improve calculations of the CME masses and potential energies and then to determine two values of their kinetic energies based on frontal V (fr) and center-of-mass V (cm) speeds. Despite considerable scatter in the SEP and CME data, the large dynamical ranges of both the SEP and CME parameters allow us to determine statistical trends in the comparisons of the logs of the parameters. Ip2, Ip20, and Esep are significantly correlated with CME kinetic energies, masses, and speeds, while {gamma} trends lower (harder). Those correlations are higher with V (fr) than with V (cm) parameters, indicating a less significant role for the body of the CME than for the CME front in SEP production. The high ratios ({>=}10%) of Esep to CME energies found by Mewaldt et al. are confirmed, and the fits are consistent with a linear relationship between the two energies. The 2 MeV nuc{sup -1} H/He ratios decrease with increasing CME speeds, which may be an effect of shock geometry. We discuss several factors that limit the estimates of both the SEP and CME energies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

THE STRUCTURAL EVOLUTION OF FORMING AND EARLY STAGE STAR CLUSTERS

We study the degree of angular substructure in the stellar position distribution of young members of Galactic star-forming regions, looking for correlations with distance from cluster center, surface number density of stars, and local dynamical age. To this end we adopt the catalog of members in 18 young (∼1-3 Myr) clusters from the Massive Young Star-Forming Complex Study in Infrared and X-ray Survey and the statistical analysis of the angular dispersion parameter, δ{sub ADP,} {sub N}. We find statistically significant correlation between δ{sub ADP,} {sub N} and physical projected distance from the center of the clusters, with the centers appearing smoother than the outskirts, consistent with more rapid dynamical processing on local dynamical, free-fall or orbital timescales. Similarly, smoother distributions are seen in regions of higher surface density, or older dynamical ages. These results indicate that dynamical processing that erases substructure is already well-advanced in young, sometimes still-forming, clusters. Such observations of the dissipation of substructure have the potential to constrain theoretical models of the dynamical evolution of young and forming clusters.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2011

The Helmholtz Hierarchy: phase space statistics of cold dark matter

We present a new formalism to study large-scale structure in the universe. The result is a hierarchy (which we call the ''Helmholtz Hierarchy'') of equations describing the phase space statistics of cold dark matter (CDM). The hierarchy features a physical ordering parameter which interpolates between the Zel'dovich approximation and fully-fledged gravitational interactions. The results incorporate the effects of stream crossing. We show that the Helmholtz hierarchy is self-consistent and obeys causality to all orders. We present an interpretation of the hierarchy in terms of effective particle trajectories.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Computation of the halo mass function using physical collapse parameters: application to non-standard cosmologies

In this article we compare the halo mass function predicted by the excursion set theory with a drifting diffusive barrier against the results of N-body simulations for several cosmological models. This includes the standard ΛCDM case for a large range of halo masses, models with different types of primordial non-Gaussianity, and the Ratra-Peebles quintessence model of Dark Energy. We show that in all those cosmological scenarios, the abundance of dark matter halos can be described by a drifting diffusive barrier, where the two parameters describing the barrier have physical content. In the case of the Gaussian ΛCDM, the statistics are precise enough to actually predict those parameters at different redshifts from the initial conditions. Furthermore, we found that the stochasticity in the barrier is non-negligible making the simple deterministic spherical collapse model a bad approximation even at very high halo masses. We also show that using the standard excursion set approach with a barrier inspired by peak patches leads to inconsistent predictions of the halo mass function.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Skewness and kurtosis as indicators of non-Gaussianity in galactic foreground maps

Observational cosmology is entering an era in which high precision will be required in both measurement and data analysis. Accuracy, however, can only be achieved with a thorough understanding of potential sources of contamination from foreground effects. Our primary focus will be on non-Gaussian effects in foregrounds. This issue will be crucial for coming experiments to determine B-mode polarization. We propose a novel method for investigating a data set in terms of skewness and kurtosis in locally defined regions that collectively cover the entire sky. The method is demonstrated on two sky maps: (i) the SMICA map of Cosmic Microwave Background fluctuations provided by the Planck Collaboration and (ii) a version of the Haslam map at 408 MHz that describes synchrotron radiation. We find that skewness and kurtosis can be evaluated in combination to reveal local physical information. In the present case, we demonstrate that the statistical properties of both maps in small local regions are predominantly Gaussian. This result was expected for the SMICA map. It is surprising that it also applies for the Haslam map given its evident large scale non-Gaussianity. The approach described here has a generality and flexibility that should make it useful in a variety of astrophysical and cosmological contexts.

79 ASTRONOMY AND ASTROPHYSICS↗