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At least 1,369 records · Page 76
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Computing Thermodynamic Properties of Fluids Augmented by Nanoconfinement: Application to Pressurized Methane

Nanoconfined fluids exhibit remarkably different thermodynamic behavior compared to the bulk phase. These confinement effects render predictions of thermodynamic quantities of nanoconfined fluids challenging. In particular, confinement creates a spatially varying density profile near the wall that is primarily responsible for adsorption and capillary condensation behavior. Significant fluctuations in thermodynamic quantities, inherent in such nanoscale systems, coupled to strong fluid–wall interactions give rise to this near-wall density profile. Empirical models have been proposed to explain and model these effects, yet no first-principles based formulation has been developed. We present a statistical mechanics framework that embeds such a coupling to describe the effect of the fluid–wall interaction in amplifying the near-wall density behavior for compressible gases at elevated pressures such as pressurized methane in confinement. We show that the proposed theory predicts accurately the adsorbed layer thickness as obtained with small-angle neutron scattering measurements. Furthermore, the predictions of density under confinement from the proposed theory are shown to be in excellent agreement with available experimental and atomistic simulations data for a range of temperatures for nanoconfined methane. While the framework is presented for evaluating the near-wall density, owing to its rigorous foundation in statistical mechanics, the proposed theory can also be generalized for predicting phase-transition and nonequilibrium transport of nanoconfined fluids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Molecular polarizability in open ensemble simulations of aqueous nanoconfinements under electric field

Molecular polarization at aqueous interfaces involves fast degrees of freedom that are often averaged-out in atomistic-modeling approaches. The resulting effective interactions depend on a specific environment, making explicit account of molecular polarizability particularly important in solutions with pronounced anisotropic perturbations, including solid/liquid interfaces and external fields. Our work concerns polarizability effects in nanoscale confinements under electric field, open to an unperturbed bulk environment. We model aqueous molecules and ions in hydrophobic pores using the Gaussian-charge-on-spring BK3-AH representation. This involves nontrivial methodology developments in expanded ensemble Monte Carlo simulations for open systems with long-ranged multibody interactions and necessitates further improvements for efficient modeling of polarizable ions. Structural differences between fixed-charge and polarizable models were captured in molecular dynamics simulations for a set of closed systems. Our open ensemble results with the BK3 model in neat-aqueous systems capture the ∼10% reduction of molecular dipoles within the surface layer near the hydrophobic pore walls in analogy to reported quantum mechanical calculations at water/vapor interfaces. The polarizability affects the interfacial dielectric behavior and weakens the electric-field dependence of water absorption at pragmatically relevant porosities. We observe moderate changes in thermodynamic properties and atom and charged-site spatial distributions; the Gaussian distribution of mobile charges on water and ions in the polarizable model shifts the density amplitudes and blurs the charge-layering effects associated with increased ion absorption. The use of polarizable force field indicates an enhanced response of interfacial ion distributions to applied electric field, a feature potentially important for in silico modeling of electric double layer capacitors.

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

Fathoming the anisotropic magnetoelasticity and magnetocaloric effect in GdNi

Intermetallic GdNi adopts a CrB type of crystal structure (space group Cmcm), and it orders ferromagnetically via a second-order phase transition at 70 K, exhibiting unusually strong spontaneous striction along the three independent crystallographic axes in the ferromagnetically ordered state. Here we introduce a microscopic model to describe anisotropic changes of lattice parameters and elastic contribution to magnetocaloric effect of GdNi. In the model, results of density functional theory (DFT) calculations are used as inputs into a Hamiltonian that includes elastic energy of an anisotropic crystal lattice, exchange interactions, and Zeeman effect. The magnetic and elastic Hamiltonians are coupled through an anisotropic Bean-Rodbell model of magnetoelastic interactions. This coupling gives rise to anisotropic changes in the lattice parameters observed experimentally, and the model reveals good to reasonable agreements between the current theoretical results and earlier experimental data, thus validating the model within the limits of assumptions made. We also show that DFT calculations with 4f electrons of Gd treated as core electrons lead to a more adequate estimate of elastic constants of GdNi in comparison with the LDA + U method where 4f electrons are treated as valence electrons.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Hot and dense homogeneous nucleonic matter constrained by observations, experiment, and theory

We propose a new class of phenomenological equations of state for homogeneous matter for use in simulations of hot and dense matter in local thermodynamic equilibrium. We construct a functional form which respects experimental, observational, and theoretical constraints on the nature of matter in various density and temperature regimes. Our equation of state (EOS) matches (i) the virial coefficients expected from nucleon-nucleon scattering phase shifts, (ii) experimental measurements of nuclear masses and charge radii, (iii) observations of neutron star radii, (iv) theory results on the equation of state of neutron matter near the saturation density, and (v) theory results on the evolution of the EOS at finite temperatures near the saturation density. Our analytical model allows one to compute the variation in the thermodynamic quantities based on the uncertainties in the nature of the nucleon-nucleon interaction. Lastly, we perform a correction to ensure the equation of state is causal at all densities, temperatures, and electron fractions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Constraints on White Dwarf Hydrogen Layer Masses Using Gravitational Redshifts

The hydrogen envelope is the outermost layer of a DA white dwarf; it makes up the entirety of the stellar photosphere, and yet its typical extent is difficult to model theoretically and remains poorly observationally constrained. As a result, hydrogen envelope mass is a substantial source of systematic uncertainty in the physical properties of white dwarfs, including overall masses and cooling ages. In this work, we fit a Gaussian mixture model to gravitational redshifts from high-resolution spectroscopy, paired with radius measurements from Gaia BP/RP spectra, to measure the mass–radius relation for a sample of 468 white dwarfs. Our results are in excellent agreement with the predicted mass–radius relations of state-of-the-art evolutionary models, including those from the MESA Isochrones and Stellar Tracks (MIST) library. We find that mass–radius relations such as those from MIST that assume a thick and mass-dependent hydrogen envelope are preferred by the observed probability density function over models that assume a hydrogen envelope of constant mass. Proper treatment of the evolution of white dwarf progenitors is thus important for accurately modeling the mass–radius relation. Our results indicate that gravitational redshift measurements of large samples of white dwarfs in wide binaries are promising probes of the hydrogen envelope masses of DA white dwarfs.

Astronomy and AstroPhysics↗
NASA NTRS2005

Proposal to Simultaneously Profile Wind and CO2 on Earth and Mars With 2-micron Pulsed Lidar Technologies

2-micron lidar technology has been in use and under continued improvement for many years toward wind measurements. But the 2-micron wavelength region is also rich in absorption lines of CO2 (and H2O to a lesser extent) that can be exploited with the differential absorption lidar (DIAL) technique to make species concentration measurements. A coherent detection receiver offers the possibility of making combined wind and DIAL measurements with wind derived from frequency shift of the backscatter spectrum and species concentration derived from power of the backscatter spectrum. A combined wind and CO2 measurement capability is of interest for applications on both Earth and Mars. CO2 measurements in the Earth atmosphere are of importance to studies of the global carbon cycle. Data on vertically-resolved CO2 profiles over large geographical observations areas are of particular interest that could potentially be made by deploying a lidar on an aircraft or satellite. By combining CO2 concentration with wind measurements an even more useful data product could be obtained in the calculation of CO2 flux. A challenge to lidar in this application is that CO2 concentration measurements must be made with a high level of precision and accuracy to better than 1%. The Martian atmosphere also presents wind and CO2 measurement problems that could be met with a combined DIAL/Doppler lidar. CO2 concentration in this scenario would be used to calculate atmospheric density since the Martian atmosphere is composed of 95% CO2. The lack of measurements of Mars atmospheric density in the 30-60 km range, dust storm formation and movements, and horizontal wind patterns in the 0-20 km range pose significant risks to aerocapture, and entry, descent, and landing of future robotic and human Mars missions. Systematic measurement of the Mars atmospheric density and winds will be required over several Mars years, supplemented with day-of-entry operational measurements. To date, there have been 5 successful robotic landings on Mars. Atmospheric density and wind reconstruction has been performed for 3 of these entries (the two Viking landers and Mars Pathfinder). At present, all Mars atmospheric density and wind models have these 3 entries (at widely scattered positions and seasons) as their basis, supplemented by coarse orbital measurements of atmospheric opacity and temperature. This lack of data leads to a large uncertainty in prediction of the Mars atmospheric density and winds in the altitude regime where deceleration of landers will occur. This uncertainty will have a dramatically large impact on mass, cost and risk. The precision and accuracy for application to Mars is not as stringent as Earth, but Mars does pose a challenge in needing a high level of wavelength stability and control in order to reference wavelength to the narrow linewidths found in the low atmospheric pressure of Mars, as illustrated in Figure 1.

Singh, Upendra N.↗
DOE OSTI2023

Simulations of biomass compression-screw feeding using a compressible non-Newtonian constitutive model

There is global interest in the conversion of biomass into sustainable low-carbon-footprint fuels and chemicals as an alternative to non-renewable fossil feedstocks. Feeding biomass solids into pressurized reactors is one of the key steps in biomass conversion. Predicting mechanical failure and energy requirements for this step helps avoid upstream processing bottlenecks and enables efficient operation of a biorefinery. Here, in this work, we developed a predictive computational model for biomass screw feeders that capture the highly viscous, non-Newtonian and compressible behavior of biomass slurries. Biomass compressible behavior is formulated by an equation of state and the non-Newtonian rheology is represented by a density-dependent viscosity model. Experimental data from two compression screw-feeder systems are presented as a validation for our model. Our model successfully predicted the location of the compressed biomass “plug”, biomass flow rate, and the required torque at different operating conditions for the experimental conditions studied in this work.

09 BIOMASS FUELS↗
DOE OSTI2021

Structure and energetics of the elbows in the Au(111) herringbone reconstruction

We study the structure of the threading edge dislocations, or “elbows,” which are an essential component of the well-known herringbone reconstruction of the (111) surface of Au. Previous work had shown that these dislocations can be stabilized by long-range elastic relaxations into the bulk. However, the validity of the harmonic spring model that had been used to estimate the energies of the dislocations is uncertain. To enable a more refined model of the dislocation energetics, we have imaged the atomic structure of these dislocations using scanning tunneling microscopy. We find that the harmonic spring model does not adequately reproduce the observed structure. We are able to reproduce the structure, however, with a two-dimensional Frenkel-Kontorova (FK) model that uses a pairwise Morse potential to describe the interactions between the top layer Au atoms on a rigid substrate. The parameters of the potential were obtained by fitting the energy of uniaxially compressed phases, or “stripes”, computed with density functional theory, as a function of surface Au density. Within this model, the formation of the threading dislocations remains unfavorable. However, the large forces on the substrate atoms near the threading-dislocation cores, render the assumption of a completely rigid substrate questionable. Indeed, if the FK parameters are modified to account for the relaxation of just one more atomic layer, threading dislocations can, in principle, become favorable, even without bulk elastic relaxations. Additional evidence for a small elbow energy is that our computed change in the Au(111) surface stress tensor caused by the (√ 3 × 22) reconstruction is considerably smaller than previous estimates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Effect of Surface Roughness on Wind Turbine Performance

Wind farm operators observe production deficits as machines age. Quantifying deterioration on individual components is difficult, but one potential explanation is accumulation of blade surface roughness. Historically, wind turbine airfoils were designed for lift to be insensitive to roughness by simulating roughness with trip strips. However, roughness was still shown to negatively affect performance. Furthermore, experiments illustrated distributed roughness is not properly simulated by trip strips. To understand how real-world roughness affects performance, field measurements of turbine-blade roughness were made and simulated on a NACA 63 3 -418 airfoil in a wind tunnel. Insect roughness and paint chips were characterized and recreated as distributed roughness and a forward-facing step. Distributed roughness was tested in three heights and five density configurations. The model chord Reynolds number was varied between 0.8 to 4.8 x 10 6 . Measurements of lift, drag, pitching moment, and boundary-layer transition were completed. Results indicate minimal effect from paint-chip roughness. As distributed roughness height and density increase, lift-curve slope, maximum lift, and lift-to-drag ratio decrease. As Reynolds number increases, bypass transition occurs earlier. The critical roughness Reynolds number varies between 178 to 318, within the historical range. Little sensitivity to pressure gradient is observed. At a chord Reynolds number of 3.2 x 10 6 , the maximum lift-to-drag ratio decreases 40% for 140 m roughness, corresponding to a 2.3% loss in annual energy production. Simulated performance loss compares well to measured performance loss on an in-service wind turbine.

17 WIND ENERGY↗
NASA NTRS1982

Long-term variations in atomic nitrogen densities

Thermospheric densities of atomic and molecular nitrogen measured from February 1976 through December 1978 by the open source neutral mass spectrometer on the equatorial Atmosphere Explorer E satellite are considered. During this period a significant increase in N densities was observed at the above altitudes of 250 km. It is thought that the increases can be explained by increased production of N from enhanced solar extreme ultraviolet radiation but not by a simple rise in thermospheric temperature. Empirical modeling of N densities at 250 and 375 km by using stepwise regression techniques suggests that the increased solar EUV fluxes in the 800-1000 A range are sufficient to account for the observed rise in N densities at 250 km from June 1976 to June 1977 and are the dominant factor in the density increase of a factor of 5 observed at an altitude of 375 km from June 1976 to late 1978.

Engebretson, M. J.↗
NASA NTRS2001

2D Quantum Transport Modeling in Nanoscale MOSFETs

With the onset of quantum confinement in the inversion layer in nanoscale MOSFETs, behavior of the resonant level inevitably determines all device characteristics. While most classical device simulators take quantization into account in some simplified manner, the important details of electrostatics are missing. Our work addresses this shortcoming and provides: (a) a framework to quantitatively explore device physics issues such as the source-drain and gate leakage currents, DIBL, and threshold voltage shift due to quantization, and b) a means of benchmarking quantum corrections to semiclassical models (such as density- gradient and quantum-corrected MEDICI). We have developed physical approximations and computer code capable of realistically simulating 2-D nanoscale transistors, using the non-equilibrium Green's function (NEGF) method. This is the most accurate full quantum model yet applied to 2-D device simulation. Open boundary conditions, oxide tunneling and phase-breaking scattering are treated on equal footing. Electrons in the ellipsoids of the conduction band are treated within the anisotropic effective mass approximation. Quantum simulations are focused on MIT 25, 50 and 90 nm "well- tempered" MOSFETs and compared to classical and quantum corrected models. The important feature of quantum model is smaller slope of Id-Vg curve and consequently higher threshold voltage. These results are quantitatively consistent with I D Schroedinger-Poisson calculations. The effect of gate length on gate-oxide leakage and sub-threshold current has been studied. The shorter gate length device has an order of magnitude smaller current at zero gate bias than the longer gate length device without a significant trade-off in on-current. This should be a device design consideration.

Svizhenko, Alexei↗
NASA NTRS1994

The cosmological dependence of cluster density profiles

We use N-body simulations to study the shape of mean cluster density and velocity profiles in the nonlinear regime formed via gravitational instability. The dependence of the final structure on both cosmology and initial density field is examined, using a grid of cosmologies and scale-free initial power spectra P(k) varies as k(exp n). Einstein-de Sitter, open (Omega(sub 0) = 0.2 and 0.1) and flat, low density (Omega(sub 0) = 0.2 lambda(sub 0) = 0.8) models are examined, with initial spectral indices n = -2, -1 and 0. For each model, we stack clusters in an appropriately scaled manner to define an average density profile in the nonlinear regime. The profiles are well fit by a power law rho(r) varies as r(exp -alpha) for radii whereat the local density contrast is between 100 and 3000. This covers 99% of the cluster volume. We find a clear trend toward steeper slopes (larger alphas) with both increasing n and decreasing Omega(sub 0). The Omega(sub 0) dependence is partially masked by the n dependence; there is degeneracy in the values of alpha between the Einstein-de Sitter and flat, low-density cosmologies. However, the profile slopes in the open models are consistently higher than the Omega = 1 values for the range of n examined. Cluster density profiles are thus potentially useful cosmological diagnostics. We find no evidence for a constant density core in any of the models, although the density profiles do tend to flatten at small radii. Much of the flattening is due to the force softening required by the simulations. An attempt is made to recover the unsoftened profiles assuming angular momentum invariance. The recovered profiles in Einstein-de Sitter cosmologies are consistent with a pure power law up to the highest density contrasts (10(exp 6)) accessible with our resolution. The low-density models show significant deviation from a power law above density contrasts approximately 10(exp 5). We interpret this curvature as reflecting the non-scale-invariant nature of the background cosmology in these models. These results are at the limit of our resolution and so should be tested in the future using simulations with larger numbers of particles. Such simulations will also provide insight on the broader problem of understanding, in a statistical sense, the full phase space structure of collapsed, cosmological halos.

Crone, Mary M.↗
NASA NTRS1994

The possible role of high-frequency waves in heating solar coronal loops

We investigate the role of high-frequency waves in the heating of solar active region coronal loops. We assume a uniform background magnetic field, and we introduce a density stratification in a direction perpendicular to this field. We focus on ion compressive viscosity as the damping mechanism of the waves. We incorporate viscosity self-consistently into the equations, and we derive a dispersion relation by adopting a slab model, where the density inside the slab is greater than that outside. Such a configuration supports two types of modes: surface waves and trapped body waves. In order to determine under what conditions these waves may contribute to the heating of active regions, we solve our dispersion relation for a range of densities, temperatures, magnetic field strengths, density ratios, wavevector magnitudes, wavevector ratios, and slab widths. We find that surface waves exhibit very small damping, but body waves can potentially damp at rates needed to balance radiative losses. However, the required frequencies of these body waves are very high. For example, the wave frequency must be at least 5.0/s for a slab density of 10(exp 9,5)/cc, a slab temperature of 10(exp 6,5) K, a field strength of 100 G, and a density ratio of 5. For a slab density of 10(exp 10)/cc, this frequency increases to 8.8/s. Although these frequencies are very high, there in no observational evidence to rule out their existence, and they may be generated both below the corona and at magnetic reconnection sites in the corona. However, we do find that, for slab densities of 10(exp 10)/cc or less, the dissipation of high-frequency waves will be insufficient to balance the radiative losses if the magnetic field strength exceeds roughly 200 G. Because the magnetic field is known to exceed 200 G in many active region loops, particularly low-lying loops and loops emanating from sunspots, it is unlikely that high-frequency waves can provide sufficient heating in these regions.

Porter, Lisa J.↗
DOE OSTI2021

Magnetic states of the quasi-one-dimensional iron chalcogenide Ba 2 FeS 3

Quasi-one-dimensional iron-based ladders and chains, with the 3d iron electronic density n=6, are attracting considerable attention. Recently, a new iron chain system Ba 2 FeS 3 , also with n=6, was prepared under high-pressure and high-temperature conditions. Here the magnetic and electronic phase diagrams are theoretically studied for this quasi-one-dimensional compound. Based on first-principles calculations, a strongly anisotropic one-dimensional electronic band behavior near the Fermi level was observed. In addition, a three-orbital electronic Hubbard model for this chain was constructed. Introducing the Hubbard and Hund couplings and studying the model via the density matrix renormalization group (DMRG) method, we studied the ground-state phase diagram. A robust staggered ↑-↓-↑-↓ AFM region was unveiled in the chain direction, consistent with our density functional theory (DFT) calculations. Furthermore, at intermediate Hubbard U coupling strengths, this system was found to display an orbital selective Mott phase (OSMP) with one localized orbital and two itinerant metallic orbitals. At very large U/W (W=bandwidth), the system displays Mott insulator characteristics, with two orbitals half-filled and one doubly occupied. Our results for high pressure Ba 2 FeS 3 provide guidance to experimentalists and theorists working on this one-dimensional iron chalcogenide chain material.

1-dimensional systems↗
DOE OSTI2024

Quantitative radiography for determining density fluctuations in HED experiments

We have developed a method to extract density fluctuation measurements from x-ray radiographs of high-energy density (HED) instability growth and turbulence experiments. We use this information to calculate density fluctuation statistics for constraining the performance of turbulent mix models in HED systems. The density calculation combines image filtering, removal of systemic effects such as backlighter variation, calculation of transmission across multiple materials, and use of tracer materials to generate an approximate single-material density field. From the density map, we calculate both average density and a variance-like moment b (density-specific-volume covariance), which we compare to our models. We infer both quantities from a single image, which is significantly more information than the historic single scalar mix width measurements. We also develop a method of analyzing simulation outputs that incorporate both the density fluctuation metric from a turbulence model and the bulk material maps from the hydrodynamic code. This analysis helps address the question of how to initialize the simulations for best comparison to data from systems with large separations of scale in the mixing perturbation initial condition. We find that our data analysis method yields 1D average density and b curves with similar morphology and amplitudes as those from preliminary simulation comparisons.

47 OTHER INSTRUMENTATION↗
DOE OSTI2016

3D MHD MODELING OF TWISTED CORONAL LOOPS

We perform MHD modeling of a single bright coronal loop to include the interaction with a non-uniform magnetic field. The field is stressed by random footpoint rotation in the central region and its energy is dissipated into heating by growing currents through anomalous magnetic diffusivity that switches on in the corona above a current density threshold. We model an entire single magnetic flux tube in the solar atmosphere extending from the high- β chromosphere to the low- β corona through the steep transition region. The magnetic field expands from the chromosphere to the corona. The maximum resolution is ∼30 km. We obtain an overall evolution typical of loop models and realistic loop emission in the EUV and X-ray bands. The plasma confined in the flux tube is heated to active region temperatures (∼3 MK) after ∼2/3 hr. Upflows from the chromosphere up to ∼100 km s{sup −1} fill the core of the flux tube to densities above 10{sup 9} cm{sup −3}. More heating is released in the low corona than the high corona and is finely structured both in space and time.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Comparative Studies of Optoelectrical Properties of Prominent PV Materials: Halide Perovskite, CdTe, and GaAs

We compare three representative high performance PV materials: halide perovskite MAPbI3, CdTe, and GaAs, in terms of photoluminescence (PL) efficiency, PL lineshape, carrier diffusion, and surface recombination and passivation, over multiple orders of photo-excitation density or carrier density appropriate for different applications. An analytic model is used to describe the excitation density dependence of PL intensity and extract the internal PL efficiency and multiple pertinent recombination parameters. A PL imaging technique is used to obtain carrier diffusion length without using a PL quencher, thus, free of unintended influence beyond pure diffusion. Our results show that perovskite samples tend to exhibit lower Shockley-Read-Hall (SRH) recombination rate in both bulk and surface, thus higher PL efficiency than the inorganic counterparts, particularly under low excitation density, even with no or preliminary surface passivation. PL lineshape and diffusion analysis indicate that there is considerable structural disordering in the perovskite materials, and thus photo-generated carriers are not in global thermal equilibrium, which in turn suppresses the nonradiative recombination. This study suggests that relatively low point-defect density, less detrimental surface recombination, and moderate structural disordering contribute to the high PV efficiency in the perovskite. This comparative photovoltaics study provides more insights into the fundamental material science and the search for optimal device designs by learning from different technologies.

14 SOLAR ENERGY↗