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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Flow patterns around dark matter halos: The link between halo dynamical properties and large-scale tidal field

We study how halo intrinsic dynamical properties are linked to their formation processes for halos in two mass ranges, 10{sup 12}−10{sup 12.5} h{sup −1}M{sub ⊙} and ⩾10{sup 13} h{sup −1}M{sub ⊙}, and how both are correlated with the large-scale tidal field within which the halos reside at present. We identify infall halos that are about to merge with their hosts. We find that the tangential infall velocity increases significantly with the strength of the tidal field, but no strong correlation is found for the radial component. These results can be used to explain the environmental dependence of internal velocity anisotropy and spin of halos. The position vectors and velocities of infall halos are aligned with the principal axes of the tidal field, and the alignment depends on the strength of the tidal field. Opposite accretion patterns are found in weak and strong tidal fields, showing that in a weak field the accretion flow is dominated by radial motion within the local structure, while a large tangential component is present in a strong field. These findings can be used to understand the strong alignments we find between the principal axes of the internal velocity ellipsoids of halos and the tidal field, and their dependence on the strength of the tidal field. We further find that only in weak tidal fields does the spin-tidal field alignment follow the prediction of the tidal torque theory. We discuss how our results may be used to understand the spins of disk galaxies and velocity structures of elliptical galaxies and their correlations with large-scale structure.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Dynamic properties of a polaron coupled to dispersive optical phonons

We study static and dynamic properties of an electron coupled to dispersive quantum optical phonons in the framework of the Holstein model defined on a one-dimensional lattice. Calculations are performed using the Lanczos algorithm based on a highly efficient construction of the variational Hilbert space. Even small phonon dispersion has a profound effect on the low-energy optical response. While the upward phonon dispersion broadens the optical spectra due to single-phonon excitations, the downward dispersion has the opposite effect. With increasing dispersion, a multiphonon excitation (MPE) state becomes the lowest excited state of the system at zero momentum and determines the low-frequency response of the optical conductivity where the threshold for optical absorption moves below the single-phonon frequency. Multiphonon states form a well-defined bandlike feature just above the polaron band as clearly seen in the electron spectral function. Low-energy MPEs should be observable in systems with strong optical phonon dispersion in optical as well as angle-resolved photoemission experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Dynamic properties of magnets with spin S = 3/2 and non-Heisenberg isotropic interaction

The dynamic properties of a magnet with magnetic-ion spin of 3/2 and an isotropic spin interaction of a general form have been investigated. Only four phase states can be realized in the system under consideration at various relationships between the material parameters: the ferro- and antiferromagnetic phases with saturated spin and the states with tensor order parameters, the nematic and antinematic ones. For these phases, the spontaneous symmetry breaking is determined by the octupole order parameter containing the mean values trilinear in spin operator components at a given site. The spectra of elementary excitations have been determined in all phases. Additional branches of excitations arise in all four phase states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Anomalous random correlations of force constants on the lattice dynamical properties of disordered Au-Fe alloys

Here, gold iron (Au-Fe) alloys are of immense interest due to their biocompatibility, anomalous Hall conductivity, and applications in various medical treatments. However, irrespective of the method of preparation, they often exhibit a high level of disorder with properties sensitive to the thermal or magnetic annealing temperatures. We calculate the lattice dynamical properties of Au 1–x Fe x alloys using density functional theory methods where, being multisite properties, reliable interatomic force constant (IFC) calculations in disordered alloys remain a challenge. We follow a twofold approach: an accurate IFC calculation in an environment with nominally zero chemical pair correlations to mimic the homogeneously disordered alloy and a configurational averaging for the desired phonon properties (e.g., dispersion, density of states, and entropy). We find an anomalous change in the IFC's and phonon dispersion (split bands) near x=0.19, which is attributed to the local stiffening of the Au-Au bonds when Au is in the vicinity of Fe. Other results based on mechanical and thermophysical properties reflect a similar anomaly: Phonon entropy, e.g., becomes negative below x=0.19, suggesting a tendency for chemical unmixing, reflecting the onset of a miscibility gap in the phase diagram. Our results match fairly well with reported data wherever available.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Effects of lattice geometry on the dynamic properties of dipolar-coupled magnetic nanodisk arrays

Here, we have studied the impact of lattice geometry on the dynamic properties of close-spaced arrays of circular nanomagnets, also known as magnonic crystals. To this end, we prepared 2D nanomagnet arrays with both square and hexagonal lattice symmetries (300-nm disk diameter, 400-nm center-to-center distance) and performed broadband ferromagnetic resonance (FMR) measurements. Micromagnetic simulations were used to interpret distinct features of the measured resonance spectra. The FMR bias field was applied along two distinct principal directions for each lattice, and a sample with well-separated, decoupled disks was measured for reference. We found that the interdisk dipolar coupling has a strong impact on the FMR for these 2D magnonic crystals. Distinctly different oscillation modes were found for the individual nanomagnets, dependent on lattice symmetry and direction of the bias field. Moreover, we find that spectral peak splitting from excitation of edge and center modes, as well as the damping, depends on the lattice symmetry and the orientation of the bias field. These findings demonstrate that lattice geometry has a strong influence on the excited spin-wave spectrum and is a relevant design parameter for spintronic devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

First-principles study of the structural and dynamic properties of the liquid and amorphous Li–Si alloys

We have performed density functional theory calculations and ab initio molecular dynamics to investigate the structures and dynamic properties of the liquid and amorphous Li{sub x}Si alloys over a range of composition from x = 1.0 − 4.8. Our results show that Si atoms can form a variety of covalently bonded polyanions with diverse local bonding structures in the liquid alloys. Like in c-LiSi, Si atoms can form a continuous bond network in liquid Li{sub 1.0}Si at 1050 K, while it gradually disintegrates into many smaller Si polyanions as the Li content increases in the alloys. The average sizes of Si polyanions in these liquid alloys were found to be relatively larger than those in their crystalline counterparts, which can even persist in the highly lithiated Li{sub 4.81}Si alloy at 1500 K. Our results also show that amorphous Li{sub x}Si alloys have similar local bonding structures but a largely increased short-range order as compared to their liquid counterparts. The differences between the average coordination number of each atomic pair in amorphous solids and that in the liquids are less than 1.1. Furthermore, our calculations reveal that Li and Si atoms can exhibit very distinct dynamic behaviors in the liquids and their diffusivities appear to be largely dependent on the chemical composition of the alloys. The diffusivity of Li was found to increase with the Li content in the alloys primarily because of the reduced interactions between Li and Si atoms, while the Si diffusivity also increases due to the gradual disintegration of the strongly interconnected Si bond network. The diffusivity of Li in amorphous Li{sub x}Si was predicted to lie in the range between 10{sup −7} and 10{sup −9} cm{sup 2}/s at 300 K, which is more than 20-fold larger than that of Si over the composition range considered. Our calculations further show that the diffusivities of both Li and Si can increase by two orders of magnitude as x increases from 1.0 to 3.57 in amorphous Li{sub x}Si, indicating a more profound dependence on the alloy composition than those in the liquid state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Probing the structural and dynamical properties of liquid water with models including non-local electron correlation

Water is a ubiquitous liquid that displays a wide range of anomalous properties and has a delicate structure that challenges experiment and simulation alike. The various intermolecular interactions that play an important role, such as repulsion, polarization, hydrogen bonding, and van der Waals interactions, are often difficult to reproduce faithfully in atomistic models. Here, electronic structure theories including all these interactions at equal footing, which requires the inclusion of non-local electron correlation, are used to describe structure and dynamics of bulk liquid water. Isobaric-isothermal (NpT) ensemble simulations based on the Random Phase Approximation (RPA) yield excellent density (0.994 g/ml) and fair radial distribution functions, while various other density functional approximations produce scattered results (0.8-1.2 g/ml). Molecular dynamics simulation in the microcanonical (NVE) ensemble based on Møller-Plesset perturbation theory (MP2) yields dynamical properties in the condensed phase, namely, the infrared spectrum and diffusion constant. At the MP2 and RPA levels of theory, ice is correctly predicted to float on water, resolving one of the anomalies as resulting from a delicate balance between van der Waals and hydrogen bonding interactions. For several properties, obtaining quantitative agreement with experiment requires correction for nuclear quantum effects (NQEs), highlighting their importance, for structure, dynamics, and electronic properties. A computed NQE shift of 0.6 eV for the band gap and absorption spectrum illustrates the latter. Giving access to both structure and dynamics of condensed phase systems, non-local electron correlation will increasingly be used to study systems where weak interactions are of paramount importance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Field-induced dynamical properties of the XXZ model on a honeycomb lattice

In this paper, we present a comprehensive 1/S study of the field-induced dynamical properties of the nearest-neighbor XXZ antiferromagnet on a honeycomb lattice using the formalism of the nonlinear spin-wave theory developed for this model. The external magnetic field controls spin frustration in the system and induces non-collinearity of the spin structure, which is essential for the two-magnon decay processes. Our results include an intriguing field-evolution of the regions of the Brillouin zone wherein decays of spin excitations are prominent, a detailed classification of the decay channels involving magnons from both excitation branches, and a thorough analysis of the singularities in the magnon spectra due to coupling to the two magnon continuum, all of which are illustrated for several field and anisotropy values. We highlight a number of features related to either the non-Bravais nature of the lattice, or the existence of the Dirac-like points in the spectrum. In addition, the asymptotic behavior of the decay rates near high-symmetry points is analyzed in detail. The inelastic neutron-scattering spin-spin structure factor is obtained in the leading 1/S order and is shown to exhibit qualitatively distinct fingerprints of the decay-induced magnon dynamics such as quasiparticle peaks broadened by decays and strong spectral weight redistribution.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Pressure effects on the elastic and lattice dynamics properties of AlP from first-principles calculations

We have performed first-principles calculations to investigate the behavior under hydrostatic pressure of the structural, elastic and lattice dynamics properties of aluminum phosphide crystal (AlP), in both zinc-blende (B3) and nickel arsenide (B8) phases. Our calculated structural and electronic properties are in good agreement with previous theoretical and experimental results. The elastic constants, bulk modulus (B), shear modulus (G), and Young's modulus (E), Born effective charge and static dielectric constant ε{sub 0}, were calculated with the generalized gradient approximations and the density functional perturbation theory (DFPT). Our results in the pressure behavior of the elastic and dielectric properties of both phases are compared and contrasted with the common III–V materials. The Born effective charge ZB decreases linearly with pressure increasing, while the static dielectric constant decreases quadratically with the increase of pressure.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

How the dynamical properties of globular clusters impact their $γ$-ray and X-ray emission

The X-ray and $γ$-ray emission of globular clusters (GCs) is attributed to their large fraction of compact binary systems, especially those with millisecond pulsars (MSPs). We analyse a population of 124 Galactic GCs to investigate how their dynamical properties affect the formation and evolution of compact binary systems and how this can be translated into the clusters’ observed X-ray and γ-ray emission. We use mainly Chandra X-ray Observatory and Fermi Large Area Telescope observations to achieve our goals and start by detecting 39 GCs in γ rays, seven of which are not listed in previous Fermi -LAT catalogs. Additionally, we find that the total number of X-ray sources within a GC and its γ-ray luminosity are linearly correlated with the stellar encounter rate, indicating that compact binary systems are mainly formed via close stellar encounters. We also find an unexpected rise in the number of X-ray sources for GCs with low rates of stellar encounters, suggesting that there is a dynamical threshold where the formation of X-ray sources is dominated by stellar encounters. Furthermore, we use the Heggie-Hills law to find that subsequent stellar encounters in these compact binaries will, on average, make the binaries even harder, with basically no possibility of binary ionization. Finally, we find that all GCs are point-like sources in γ rays, indicating that the MSPs are concentrated in the clusters’ cores, likely due to dynamical friction.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Dynamical properties of a room temperature ionic liquid: Using molecular dynamics simulations to implement a dynamic ion cage model [plus supplemental information]

The transport behavior of ionic liquids (ILs) is pivotal for a variety of applications, especially when ILs are used as electrolytes. Many aspects of the transport dynamics of ILs remain to be understood. Here, a common ionic liquid, 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide (BmimNTf 2 ), was studied with molecular dynamics simulations. The results show that BmimNTf 2 displays typical structural relaxation, subdiffusive behavior, and a breakdown of the Stokes-Einstein diffusion relation as in glass-forming liquids. In addition, the simulations show that the translational dynamics, reorientation dynamics, and structural relaxation dynamics are well described by the Vogel-Fulcher-Tammann equation like fragile glass forming liquids. Building on previous work that employed ion cage models, it was found that the diffusion dynamics of the cations and anions were well described by a hopping process random walk where the step time is the ion cage lifetime obtained from the cage correlation function. Detailed analysis of the ion cage structures indicated that the electrostatic potential energy of the ion cage dominates the diffusion dynamics of the caged ion. The ion orientational relaxation dynamics showed that ion reorientation is a necessary step for ion cage restructuring. The dynamic ion cage model description of ion diffusion presented here may have implications for designing ILs to control their transport behavior.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Dynamic properties of different liquid states in systems with competing interactions studied with lysozyme solutions

Recent studies of colloidal systems with a short-range attraction and long-range repulsion (SALR) have been demonstrated to have a generalized phase diagram with multiple liquid states defined by their structures. In this paper, we identify the different liquid states of previous experimentally studied lysozyme samples within this proposed generalized state diagram and explore the dynamic properties of each liquid state. We show that most lysozyme samples studied here and previously at low and intermediate concentrations are dispersed fluids while a few high concentration samples are randomly percolated liquids. In the dispersed fluid region, the short-time diffusion coefficient measured by neutron spin echo agrees well with the long time diffusion coefficient estimated with the solution viscosity. This dynamic feature is maintained even for some samples in the random percolated region. However, the short-time and long-time diffusion coefficients of random percolated fluids deviate at larger concentration and attraction strength. At high enough concentrations, the mean square displacement can be as slow as those of many glassy colloidal systems at time scales near the characteristic diffusion time even though these lysozyme samples remain in liquid states at the long-time limit. Here, we thus identify the region in the generalized phase diagram where these equilibrium states with extremely slow local dynamics exist relative to bulk percolation and kinetic arrest (gel and glassy) transitions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Adaptive resolution simulation of a biomolecule and its hydration shell: Structural and dynamical properties

A fully atomistic modelling of many biophysical and biochemical processes at biologically relevant length- and time scales is beyond our reach with current computational resources, and one approach to overcome this difficulty is the use of multiscale simulation techniques. In such simulations, when system properties necessitate a boundary between resolutions that falls within the solvent region, one can use an approach such as the Adaptive Resolution Scheme (AdResS), in which solvent particles change their resolution on the fly during the simulation. Here, we apply the existing AdResS methodology to biomolecular systems, simulating a fully atomistic protein with an atomistic hydration shell, solvated in a coarse-grained particle reservoir and heat bath. Using as a test case an aqueous solution of the regulatory protein ubiquitin, we first confirm the validity of the AdResS approach for such systems, via an examination of protein and solvent structural and dynamical properties. We then demonstrate how, in addition to providing a computational speedup, such a multiscale AdResS approach can yield otherwise inaccessible physical insights into biomolecular function. We use our methodology to show that protein structure and dynamics can still be correctly modelled using only a few shells of atomistic water molecules. We also discuss aspects of the AdResS methodology peculiar to biomolecular simulations.

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

Dynamical Properties of Internal Shocks Revisited

Internal shocks between propagating plasma shells, originally ejected at different times with different velocities, are believed to play a major role in dissipating the kinetic energy, thereby explaining the observed light curves and spectra in a large range of transient objects. Even if initially the colliding plasmas are cold, following the first collision, the plasma shells are substantially heated, implying that in a scenario of multiple collisions, most collisions take place between plasmas of non-zero temperatures. Here, we calculate the dynamical properties of plasmas resulting from a collision between arbitrarily hot plasma shells, moving at arbitrary speeds. We provide simple analytical expressions valid for both ultrarelativistic and Newtonian velocities for both hot and cold plasmas. We derive the minimum criteria required for the formation of the two-shock wave system, and show that in the relativistic limit, the minimum Lorentz factor is proportional to the square root of the ratio of the initial plasmas enthalpies. We provide basic scaling laws of synchrotron emission from both the forward and reverse-shock waves, and show how these can be used to deduce the properties of the colliding shells. Finally, we discuss the implications of these results in the study of several astronomical transients, such as X-ray binaries, radio-loud quasars, and gamma-ray bursts.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Intermolecular Network Theory:A General Approach for Understanding the Structural and Dynamic Properties of Liquids and Solutions

Graph theory applications within the physical sciences have a long history. However, it has never moved to the forefront of analytical techniques employed by the computational chemistry community. Though much of the earliest work leveraged percolation theory as a backdrop for understanding critical phenomena and phase transitions within statistical mechanical simulations, modern data science has much to contribute. Here in this paper, we focus on the realm of intermolecular networks, where vertices represent molecules or particles, and an edge represents an intermolecular or interparticle interaction. These interactions are widely understood to dictate many of the physical properties of soft matter, and for liquids in particular, understanding this network is essential. Consider the sheer volume of ~70 years of literature associated with the hydrogen bond network of water, a topic that remains an active area of research even today. The aim of this work is twofold: first, to put into context prior algorithms and analyses that employed “connectedness theory” or lattice-based models to understand the intermolecular networks of chemical systems; and second to discuss a more general strategy for analyzing the multiscale structural and dynamic properties of chemical systems—intermolecular network theory. This approach encompasses foundational methods such as percolation theory, but also utilizes contemporary graph theoretical analyses that have evolved alongside the development of the World Wide Web, cloud computing, and big data. It is the realm of intermolecular network theory to determine the relationships between the essential physics of a system and the topological properties of the network and to derive new techniques in graph theory that can be related to the underlying physico-chemical or reactive properties of a system. Examples are used throughout this chapter that demonstrate applications to a wide variety of complex chemical systems, including ion association within electrolytes, mass transport and the properties of liquid–liquid phase boundaries, and multicomponent solutions.

Complex networks↗
DOE OSTI2025

Joint Theoretical and Experimental Study of the Electronic, Magnetic, and Lattice Phonon Dynamics Properties of Ca x Fe y O z Compounds Applied to CO 2 Capture

Unleashing energy innovation ensures a resilient and reliable energy supply. There is a critical need for the development of new carbon dioxide (CO 2 ) captors that have improved energy efficiency accompanied by lower capital and operational costs to ensure abundant, affordable, and secure energy. Among solid materials, CaO is a good CO 2 sorbent for capture technology due to its wide availability and low cost. However, CaO also suffers from some disadvantages, such as high calcination temperature, decreasing capability due to sintering, attrition, and reaction with SO x and NO x . In this study, we employed an ab initio thermodynamic approach and experimental measurements to improve its CO 2 capture performance during the cycles. To do so, we explored the electronic, magnetic, and lattice dynamic properties of a series of calcium ferrites (Ca x Fe y O z ) and applied them for CO 2 capture. Our results showed that all of them can thermodynamically react with CO 2 to form CaCO 3 and iron oxides. Compared to pure CaO capturing CO 2 , CaFe 3 O 4 , CaFe 2 O 4 , and Ca 2 Fe 2 O 5 could shift the CO 2 regeneration temperature to a lower range. The experimental measurements showed that CaFeO 2 is a good CO 2 captor with or without the presence of an O 2 presence. The calculated thermodynamic properties of Ca x Fe y O z capturing the CO 2 reactions can be used to find their operational temperature ranges for different CO 2 capture technologies.

CO2 capture↗
DOE OSTI2023

Softening by charging: how collective modes of ionic association in concentrated redoxmer/electrolyte solutions define the structural and dynamic properties in different states of charge

Understanding the physical and chemical processes occurring in concentrated electrolyte solutions is required to achieve redox flow batteries with high energy density. Highly concentrated electrolyte solutions are often studied in which collective crowded interactions between molecules and ions become predominant. In this work, experimental and computational methods were used to examine non-aqueous electrolyte solutions in two different states of charge as a function of redoxmer concentration. As the latter increases and the ionic association strengthens, the electric conductivity passes through a maximum and the solution increasingly gels, which is seen through a rapid non-linear increase in viscosity. We establish that the structural rigidity of ionic networks is closely connected with this loss of fluidity and show that charging generally yields softer ionic assemblies with weaker attractive forces and improved dynamical properties.

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

Full scale structural, mechanical and dynamical properties of HIV-1 liposomes

Enveloped viruses are enclosed by a lipid membrane inside of which are all of the components necessary for the virus life cycle; viral proteins, the viral genome and metabolites. Viral envelopes are lipid bilayers that adopt morphologies ranging from spheres to tubes. The envelope is derived from the host cell during viral replication. Thus, the composition of the bilayer depends on the complex constitution of lipids from the host-cell’s organelle(s) where assembly and/or budding of the viral particle occurs. Here, molecular dynamics (MD) simulations of authentic, asymmetric HIV-1 liposomes are used to derive a unique level of resolution of its full-scale structure, mechanics and dynamics. Analysis of the structural properties reveal the distribution of thicknesses of the bilayers over the entire liposome as well as its global fluctuations. Moreover, full-scale mechanical analyses are employed to derive the global bending rigidity of HIV-1 liposomes. Finally, dynamical properties of the lipid molecules reveal important relationships between their 3D diffusion, the location of lipid-rafts and the asymmetrical composition of the envelope. Overall, our simulations reveal complex relationships between the rich lipid composition of the HIV-1 liposome and its structural, mechanical and dynamical properties with critical consequences to different stages of HIV-1’s life cycle.

59 BASIC BIOLOGICAL SCIENCES↗