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At least 1,531 records · Page 85
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Effect of pressure on the structural properties of Li[Li{sub 0.1}Ni{sub 0.35}Mn{sub 0.55}]O{sub 2}

Li-rich cathode material Li[Li{sub 0.1}Ni{sub 0.35}Mn{sub 0.55}]O{sub 2} was synthesized by a sol-gel method. The morphology and a-NaFeO{sub 2} type structure of the material at ambient conditions were characterized by transmission electron microscopy (TEM) and X-ray diffraction (XRD). The high-pressure behavior of the material was studied at pressure up to 19.7 GPa by using angle dispersive synchrotron X-ray powder diffraction (ADXD). The studies affirmed that the a-NaFeO{sub 2} type structure existed up to at least 19.7 GPa. Rietveld refinement analysis indicated that the c/a lattice parameter ratio decreased and the Li-O bond length shrunk with the increasing pressure, however, the Li{sup +}/Ni{sup 2+} ions exchange increased under elevated pressure. The pressure-volume data of the material were fitted to the third-order Birch-Murnaghan equation of state and bulk modulus obtained upon compression from the fitting was 117 (1) GPa.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Plasma physical parameters along CME-driven shocks. II. Observation–simulation comparison

In this work, we compare the spatial distribution of the plasma parameters along the 1999 June 11 coronal mass ejection (CME)-driven shock front with the results obtained from a CME-like event simulated with the FLIPMHD3D code, based on the FLIP-MHD particle-in-cell method. The observational data are retrieved from the combination of white-light coronagraphic data (for the upstream values) and the application of the Rankine–Hugoniot equations (for the downstream values). The comparison shows a higher compression ratio X and Alfvénic Mach number M{sub A} at the shock nose, and a stronger magnetic field deflection d toward the flanks, in agreement with observations. Then, we compare the spatial distribution of M{sub A} with the profiles obtained from the solutions of the shock adiabatic equation relating M{sub A}, X, and θ{sub Bn} (the angle between the upstream magnetic field and the shock front normal) for the special cases of parallel and perpendicular shock, and with a semi-empirical expression for a generically oblique shock. The semi-empirical curve approximates the actual values of M{sub A} very well, if the effects of a non-negligible shock thickness δ{sub sh} and plasma-to magnetic pressure ratio β{sub u} are taken into account throughout the computation. Moreover, the simulated shock turns out to be supercritical at the nose and sub-critical at the flanks. Finally, we develop a new one-dimensional Lagrangian ideal MHD method based on the GrAALE code, to simulate the ion-electron temperature decoupling due to the shock transit. Two models are used, a simple solar wind model and a variable-γ model. Both produce results in agreement with observations, the second one being capable of introducing the physics responsible for the additional electron heating due to secondary effects (collisions, Alfvén waves, etc.).

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Revision of Faraday rotation measure constraints on the primordial magnetic field using the IllustrisTNG simulation

ABSTRACT Previously derived Faraday rotation constraints on the volume-filling intergalactic magnetic field (IGMF) have used analytical models that made a range of simplifying assumptions about magnetic field evolution in the intergalactic medium and did not consider the effect of baryonic feedback on large-scale structures. In this work, we revise existing Faraday rotation constraints on the IGMF using a numerical model of the intergalactic medium from the IllustrisTNG cosmological simulation that includes a sophisticated model of the baryonic feedback. We use the IllustrisTNG model to calculate the rotation measure and compare the resulting mean and median of the absolute value of the rotation measure with data from the NRAO VLA Sky Survey (NVSS). The numerical model of the intergalactic medium includes a full magnetohydrodynamic model of the compressed primordial magnetic field as well as a model of the regions where the magnetic field is not primordial, but is rather produced by the process of baryonic feedback. Separating these two types of regions, we are able to assess the influence of the primordial magnetic field on the Faraday rotation signal. We find that by correcting for regions of compressed primordial field and accounting for the fact that part of the intergalactic medium is occupied by magnetic fields spread by baryonic feedback processes rather than by the primordial field relaxes the Faraday rotation bound by a factor of ≃3. This results in B0 < 1.8 × 10−9 G for large correlation length IGMFs.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Compression Freezing Kinetics of Water to Ice VII

Time-resolved x-ray diffraction (XRD) of compressed liquid water shows transformation to ice VII in 6 nsec, revealing crystallization rather than amorphous solidification during compression freezing. Application of classical nucleation theory indicates heterogeneous nucleation and one-dimensional (e.g., needlelike) growth. In conclusion, these first XRD data demonstrate rapid growth kinetics of ice VII with implications for fundamental physics of diffusion-mediated crystallization and thermodynamic modeling of collision or impact events on ice-rich planetary bodies.

36 MATERIALS SCIENCE↗
DOE OSTI2014

SU-D-12A-06: A Comprehensive Parameter Analysis for Low Dose Cone-Beam CT Reconstruction

Purpose: There is always a parameter in compressive sensing based iterative reconstruction (IR) methods low dose cone-beam CT (CBCT), which controls the weight of regularization relative to data fidelity. A clear understanding of the relationship between image quality and parameter values is important. The purpose of this study is to investigate this subject based on experimental data and a representative advanced IR algorithm using Tight-frame (TF) regularization. Methods: Three data sets of a Catphan phantom acquired at low, regular and high dose levels are used. For each tests, 90 projections covering a 200-degree scan range are used for reconstruction. Three different regions-of-interest (ROIs) of different contrasts are used to calculate contrast-to-noise ratios (CNR) for contrast evaluation. A single point structure is used to measure modulation transfer function (MTF) for spatial-resolution evaluation. Finally, we analyze CNRs and MTFs to study the relationship between image quality and parameter selections. Results: It was found that: 1) there is no universal optimal parameter. The optimal parameter value depends on specific task and dose level. 2) There is a clear trade-off between CNR and resolution. The parameter for the best CNR is always smaller than that for the best resolution. 3) Optimal parameters are also dose-specific. Data acquired under a high dose protocol require less regularization, yielding smaller optimal parameter values. 4) Comparing with conventional FDK images, TF-based CBCT images are better under a certain optimally selected parameters. The advantages are more obvious for low dose data. Conclusion: We have investigated the relationship between image quality and parameter values in the TF-based IR algorithm. Preliminary results indicate optimal parameters are specific to both the task types and dose levels, providing guidance for selecting parameters in advanced IR algorithms. This work is supported in part by NIH (1R01CA154747-01)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2011

ESP – Data from Restarted Life Tests of Various Silicone Materials - 2011

Current funding has allowed the restart of testing of various silicone materials placed in Life Tests or Aging Studies from past efforts. Some of these materials have been in test since 1982, with no testing for approximately 10 years, until funding allowed the restart in FY97. This report will provide data on materials used in production and on experimental materials not used in production. Charts for the various materials at different thickness, compression, and temperature combinations illustrate trends for the load-bearing properties of the materials.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Pressurized Slot Testing to Determine Thermo-Mechanical Properties of Lithophysal Tuff at Yucca Mountain Nevada.

The study described in this report involves heated and unheated pressurized slot testing to determine thermo-mechanical properties of the Tptpll (Tertiary, Paintbrush, Topopah Spring Tuff Formation, crystal poor, lower lithophysal) and Tptpul (upper lithophysal) lithostratigraphic units at Yucca Mountain, Nevada. A large volume fraction of the proposed repository at Yucca Mountain may reside in the Tptpll lithostratigraphic unit. This unit is characterized by voids, or lithophysae, which range in size from centimeters to meters, making a field program an effective method of measuring bulk thermal-mechanical rock properties (thermal expansion, rock mass modulus, compressive strength, time-dependent deformation) over a range of temperature and rock conditions. The field tests outlined in this report provide data for the determination of thermo-mechanical properties of this unit. Rock-mass response data collected during this field test will reduce the uncertainty in key thermal-mechanical modeling parameters (rock-mass modulus, strength and thermal expansion) for the Tptpll lithostratigraphic unit, and provide a basis for understanding thermal-mechanical behavior of this unit. The measurements will be used to evaluate numerical models of the thermal-mechanical response of the repository. These numerical models are then used to predict pre- and post-closure repository response. ACKNOWLEDGEMENTS The authors would like to thank David Bronowski, Ronnie Taylor, Ray E. Finley, Cliff Howard, Michael Schuhen (all SNL) and Fred Homuth (LANL) for their work in the planning and implementation of the tests described in this report. This is a reprint of SAND2004-2703, which was originally printed in July 2004. At that time, it was printed for a restricted audience. It has now been approved for unlimited release.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Acquisition and Development of Selected Cost Data for Saline Storage and Enhanced Oil Recovery (EOR)

This report presents cost data and recommends cost estimation methods for costs associated with CO 2 injection and surface facility management, including well equipment, onsite booster compression. Where water is produced for pressure management in saline aquifers, costs for water production, water injection, and associated surface treatment and wellhead equipment (along with associated piping and facilities) is provided. Comparable cost estimation recommendations are provided for CO 2 -EOR operations, including the costs associated with oil and water management and production, and CO 2 recycling.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2020

Investigation of Mixing Law Efficacy for Gaseous Hydrodynamic Simulations

A computational simulation of various mixing laws for gaseous equations of state using planar traveling shocks for multiple mixtures in three dimensions is analyzed against nominal experimental data. Numerical simulations utilize the Sandia National Laboratories shock hydrodynamic code CTH and other codes including the thermochemical equilibrium code TIGER and the uncertainty qualification and sensitivity analysis code DAKOTA. The mixtures are a 1:1 and a 1:3 molar mixture of helium and sulfur hexafluoride. The mixing laws to be analyzed are the ideal gas law, Amagat's Law, Dalton's Law, the BKW EOS, the EXP6 EOS, and the JCZ3 EOS. Examination of the experimental data with TIGER revealed that the shock strength should not be strong enough to turn the mixture non-ideal as the compressibility factor z was essentially unity (z ≈ 1.02). Experimental results show that none of the equations of state are able to accurately predict the properties of the shocked mixture; similar discrepancies have been observed in previous works. Kinetic molecular theory appears to introduce a parameter which offers an explanation regarding the discrepancies. Implementation of the KMT pararneter into the EOS is left for future work.

42 ENGINEERING↗
DOE OSTI2018

Revisiting the Stark Width and Shift of He II Pα

We report experimental determination of plasma-induced Stark widths and shifts of the He II P α line and a comparison of the results with calculations performed by several computational approaches. The measurements were carried out in a small compressing plasma channel device, reaching electron densities in excess of 10 18 cm –3 and temperatures of a few eV. The experimental data are in a good agreement with some previously published studies. However, the measured relation between the Stark shift and width could not be reproduced by either of the codes, and this disagreement is not yet resolved. Furthermore this suggests the existence of an additional effect that is not accounted for in the present models and leads to a larger than expected Stark shift of the He II P α line.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Strategies for Determining the Cascade Rate in MHD Turbulence: Isotropy, Anisotropy, and Spacecraft Sampling

Exact laws for evaluating cascade rates, tracing back to the Kolmogorov "4/5" law, have been extended to many systems of interest including magnetohydrodynamics (MHD), and compressible flows of the magnetofluid and ordinary fluid types. It is understood that implementations may be limited by the quantity of available data and by the lack of turbulence symmetry. Assessment of the accuracy and feasibility of such third-order (or Yaglom) relations is most effectively accomplished by examining the von Kármán–Howarth equation in increment form, a framework from which the third-order laws are derived as asymptotic approximations. Using this approach, we examine the context of third-order laws for incompressible MHD in some detail. The simplest versions rely on the assumption of isotropy and the presence of a well-defined inertial range, while related procedures generalize the same idea to arbitrary rotational symmetries. Conditions for obtaining correct and accurate values of the dissipation rate from these laws based on several sampling and fitting strategies are investigated using results from simulations. The questions we address are of particular relevance to sampling of solar wind turbulence by one or more spacecraft.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

Flash Lamp Integrating Sphere Technique for Measuring the Dynamic Reflectance of Shocked Materials

Accurate reflectance (R) measurements of metals undergoing shock wave compression can benefit high pressure research in several ways. For example, pressure dependent reflectance measurements can be used to deduce electronic band structure, and discrete changes with pressure or temperature may indicate the occurrence of a phase boundary. Additionally, knowledge of the wavelength dependent emissivity (1 -R, for opaque samples) of the metal surface is essential for accurate pyrometric temperature measurement because the radiance is a function of both the temperature and emissivity. We have developed a method for measuring dynamic reflectance in the visible and near IR spectral regions with nanosecond response time and less than 1.5% uncertainty. The method utilizes an integrating sphere fitted with a xenon flash-lamp illumination source. Because of the integrating sphere, the measurements are insensitive to changes in surface curvature or tilt. The in-situ high brightness of the flash-lamp exceeds the sample’s thermal radiance and also enables the use of solid state detectors for recording the reflectance signals with minimal noise. Using the method, we have examined the dynamic reflectance of gallium and tin subjected to shock compression from high explosives. The results suggest significant reflectance changes across phase boundaries for both metals. We have also used the method to determine the spectral emissivity of shock compressed tin at the interface between tin and a LiF window. The results were used to perform emissivity corrections to previous pyrometry data and obtain shock temperatures of the tin/LiF interface with uncertainties of less than 2%.

Stevens, Gerald↗
DOE OSTI2021

Development of in-use engine speed/torque heat maps across multiple heavy-duty commercial vehicle vocations

The U.S. Department of Energy (DOE) established the SuperTruck program with the goal of achieving brake thermal efficiency (BTE) greater than or equal to 55% as demonstrated in an operational heavy-duty (HD) diesel engine at a 65-miles-per-hour (mph) cruise point. Beyond the line-haul application, HD engines operate in a wide range of speed and torque conditions that are unlikely to yield the same efficiency under real-world operation. Thereby, the in-use engine heat maps described in this paper are a valuable tool to illustrate whether the engine-efficiency “sweet spot” matches the most frequent operating conditions. In this study, NREL developed engine heat maps to quantify the important operating points for various vocations using our Fleet DNA database of commercial fleet vehicle operations data. These heat maps clearly show that high-frequency operating points vary significantly according to vehicle vocation, while only a few of them match the sweet spot. Beyond the illustration, engine in-use heat maps can also be leveraged to build up reduced-order engine-efficiency models, needed by many rapid powertrain simulations. As case studies, nine reduced-order models – including line-haul truck, transfer truck, transit bus, transit bus with compressed natural gas (CNG) engine, drayage, refuse pickup, local delivery, utility truck, and school bus with CNG engine – using a trust-region reflective algorithm to fit the on-road data extracted based on the engine in-use heat maps.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2024

Extreme compression of planetary gases: High-accuracy pressure-density measurements of hydrogen-helium mixtures above fourfold compression

Hydrogen (H 2 ) and helium (He), the most abundant elements in the universe, pose a unique challenge in measuring the equation of state of the mixture, owing to their differing physical properties. There remains a need for data with high enough precision to discriminate between existing equation of state (EOS) mix models in order to understand the internal structure of gas-giant planets. Here, we have measured the EOS of precompressed H 2 - He mixtures at conditions directly relevant to the planetary interiors using hypervelocity gas guns and Sandia’s Z machine with less than 10% uncertainty in density, enabling validation of mixture models. We precompressed 50:50 molar mixtures of H 2 -He to 0.1–0.2 GPa and directly measured particle velocity (in gas-gun experiments) and shock velocities (in Z-machine experiments). To complement the experimental efforts, we also computed the Hugoniots of precompressed H 2 -He mixtures using density-functional-theory-based molecular dynamics. Furthermore, we observe approximately 3- to 4.3-fold density compression at pressures up to 44 GPa.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Development of a multiphase equation of state for gallium with experiments and ab initio free-energy calculations

Here, we present a five-phase equation of state (EOS) for elemental gallium (Ga) that is developed using both experimental data and new theoretical predictions. Four experimentally observed solid phases (Ga-I, Ga-II, Ga-III, and Ga-IV) and one liquid phase are included. To improve our understanding of the thermal behavior of Ga and its phase boundaries under compression, we have performed ab initio density functional theory (DFT) free-energy calculations for the Ga-III and liquid phases, which enables us to determine the melt temperature to be 2214 ± 100 K at 110 GPa, extending significantly beyond the existing experimental melt data, which are limited to 25 GPa. In order to best describe the electron-thermal contribution, which dominates the liquid free energy at high temperatures, we have carried out averaged-atom-in-jellium DFT calculations to cover the entire temperature and density range of the EOS. The resulting multiphase Ga EOS is able to accurately reproduce a diverse variety of data, including known phase boundaries, the principal Hugoniot, low-pressure liquid isobars, and diamond-anvil-cell isotherm measurements at high pressures. It agrees more closely with key experimentally measured properties than other Ga EOS models targeted for high-pressure applications.

Wu, Christine J. [Lawrence Livermore National Labo↗
DOE OSTI2019

Partial molar properties from molecular simulation using multiple linear regression

Partial molar volumes, energies, and enthalpies can be computed from NpT-Gibbs ensemble simulations through a post-processing procedure that leverages fluctuations in composition, total volume, and total energy of a simulation box. By recording the instantaneous box volumes V and instantaneous number of molecules N i of each of n species for M frames, a large M ×n matrix N is constructed, as well as the M × 1 vector V. The 1 × n vector of partial molar volumes V¯ may then be solved using N • V¯=V. A similar construction permits calculation of partial molar energies using M instantaneous measurements of the total energy of the simulation box, and N • U¯=U. Partial molar enthalpies may be derived from U¯, V¯, and pressure p. These properties may be used to calculate enthalpy and entropy of transfer (absorption, extraction, and adsorption) for species in complex mixtures. The method is demonstrated on three systems in the NpT-Gibbs ensemble: a highly compressible natural gas condensate of methane, n-butane, and n-decane, the liquid-phase adsorption of 1,5-pentanediol and ethanol onto the MFI zeolite, and a relatively incompressible mixture of ethanol, n-dodecane, and water at liquid-liquid equilibrium. Property predictions are compared to those from numerical differentiation of simulation data sequentially changing the composition and from equations of state. Here, the method can also be extended to reaction equilibria in a closed system and is applied to a reactive first-principles Monte Carlo simulation of compressed nitrogen/oxygen.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

Effects of carotenoids on lipid bilayers

Carotenoids have been found to be important in improving the integrity of biomembranes in eukaryotes. However, the molecular details of how carotenoids modulate the physical properties of biomembranes are unknown. To this end, we have conducted a series of molecular dynamics simulations of different biologically-relevant membranes in the presence of carotenoids. The carotenoid effect on the membrane was found to be specific to the identity of the carotenoid and the composition of the membrane itself. Therefore, different classes of carotenoids produce a different effect on the membrane, and different membrane phases are affected differently by carotenoids. It is apparent from our data that carotenoids do trigger the bilayer to become thinner. The mechanism by which this occurs depends on two competing factors, the ability of the lipid tails of opposing monolayers to either (1) compress or (2) interdigitate as the bilayer condenses. Indeed, carotenoids directly influence the physical properties via these two mechanisms, thus compacting the bilayer. Furthermore, the degree to which these competing mechanisms are utilized depends on the bilayer phase and the carotenoid identity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Intermolecular potentials and the accurate prediction of the thermodynamic properties of water

The ability of intermolecular potentials to correctly predict the thermodynamic properties of liquid water at a density of 0.998 g/cm{sup 3} for a wide range of temperatures (298–650 K) and pressures (0.1–700 MPa) is investigated. Molecular dynamics simulations are reported for the pressure, thermal pressure coefficient, thermal expansion coefficient, isothermal and adiabatic compressibilities, isobaric and isochoric heat capacities, and Joule-Thomson coefficient of liquid water using the non-polarizable SPC/E and TIP4P/2005 potentials. The results are compared with both experiment data and results obtained from the ab initio-based Matsuoka-Clementi-Yoshimine non-additive (MCYna) [J. Li, Z. Zhou, and R. J. Sadus, J. Chem. Phys. 127, 154509 (2007)] potential, which includes polarization contributions. The data clearly indicate that both the SPC/E and TIP4P/2005 potentials are only in qualitative agreement with experiment, whereas the polarizable MCYna potential predicts some properties within experimental uncertainty. This highlights the importance of polarizability for the accurate prediction of the thermodynamic properties of water, particularly at temperatures beyond 298 K.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗