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Results for “Isothermal compression”

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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Variational nonlinear WKB in the Eulerian frame

Nonlinear WKB is a multiscale technique for studying locally plane-wave solutions of nonlinear partial differential equations (PDEs). Its application comprises two steps: (1) replacement of the original PDE with an extended system separating the large scales from the small and (2) reduction of the extended system to its slow manifold. In the context of variational fluid theories with particle relabeling symmetry, nonlinear WKB in the mean Eulerian frame is known to possess a variational structure. This much has been demonstrated using, for instance, the theoretical apparatus known as the generalized Lagrangian mean. On the other hand, the variational structure of nonlinear WKB in the conventional Eulerian frame remains mysterious. By exhibiting a variational principle for the extended equations from step (1) above, here we demonstrate that nonlinear WKB in the Eulerian frame is in fact variational. Remarkably, the variational principle for the extended system admits loops of relabeling transformations as a symmetry group. Noether’s theorem therefore implies that the extended Eulerian equations possess a family of circulation invariants parameterized by S 1 . As an illustrative example, we use our results to systematically deduce a variational model of high-frequency acoustic waves interacting with a larger-scale compressible isothermal flow.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Automated Fitting of a Semi-empirical Multiphase Equation of State for Carbon

The equation of state (EOS) of carbon is important in high explosive, geophysical, and inertial confinement fusion applications. Within the semi-empirical Sesame framework, the EOS of each phase is represented by a sum of cold, vibrational, and thermal electronic Helmholtz free energy contributions. Each phase has ~5-10 independent parameters that are adjusted to reproduce single-phase data (e.g., thermal expansion, isothermal compression) as well as experimentally- and computationally- derived phase boundaries. Manual calibration of the full multiphase EOS is arduous. We present our progress in development of automated EOS parameterization based on minimization of an objective function. Here, this function encodes deviation of model EOS results from experimental/computational benchmarks. Optimization is implemented as a combination of global (particle swarm) and local optimization techniques.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Energetics of polymeric carbon monoxide

The transformation of carbon monoxide (CO) from a molecular liquid to a polymeric solid under isothermal compression at room temperature is investigated using first principles theory. We report structural and thermodynamic properties from ambient density up to 2.45 g/cc obtained using density functional theory molecular dynamics simulations, including hybrid exchange corrections. The theoretical results are compared with newly obtained polymeric CO samples, synthesized in a large volume press. The explosive performance of polymeric CO is predicted and discussed. Under most favorable assumptions, it is found to be comparable to trinitrotoluene.

25 ENERGY STORAGE↗
DOE OSTI2023

Graphite resistive heated diamond anvil cell for simultaneous high-pressure and high-temperature diffraction experiments

High-pressure and high-temperature experiments using a resistively heated diamond anvil cell have the advantage of heating samples homogeneously with precise temperature control. Here, we present the design and performance of a graphite resistive heated diamond anvil cell (GRHDAC) setup for powder and single-crystal x-ray diffraction experiments developed at the Extreme Conditions Beamline (P02.2) at PETRA III, Hamburg, Germany. In the GRHDAC, temperatures up to 2000 K can be generated at high pressures by placing it in a water-cooled vacuum chamber. Temperature estimates from thermocouple measurements are within +/–35 K at the sample position up to 800 K and within +90 K between 800 and 1400 K when using a standard seat combination of cBN and WC. Isothermal compression at high temperatures can be achieved by employing a remote membrane control system. Importantly, the advantage of the GRHDAC is demonstrated through the study of geophysical processes in the Earth’s crust and upper mantle region.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Computational investigation of water glasses using machine-learning potentials

The molecular origins of water’s anomalous properties have long been a subject of scientific inquiry. The liquid–liquid phase transition hypothesis, which posits the existence of distinct low-density and high-density liquid states separated by a first-order phase transition terminating at a critical point, has gained increasing experimental and computational support and offers a thermodynamically consistent framework for many of water’s anomalies. However, experimental challenges in avoiding crystallization near the postulated liquid–liquid critical point have focused attention to water’s canonical glassy states: low-density and high-density amorphous ice. Here, we use two Deep Potential machine-learning models, trained on the Strongly Constrained and Appropriately Normed density functional and the highly accurate Many-Body Polarizable potential, to conduct an investigation of water’s glassy phenomenology based on quantum mechanical calculations. Despite not being explicitly trained on amorphous ices, both models accurately capture the structure and transformation of the water glasses, including their interconversion along different thermodynamic paths. Isobaric quenching of liquid water at various pressures generates a continuum of intermediate amorphous ices and density fluctuations increase near the liquid–liquid critical pressure. The glass transition temperatures of the amorphous ices produced at different pressures exhibit two distinct branches, corresponding to low-density and high-density amorphous ice behaviors, consistent with experiment and the liquid–liquid transition hypothesis. Extrapolating transformation pressures from isothermal compressions to experimental compression rates brings our simulations into excellent agreement with data. Our findings demonstrate that machine-learning potentials trained on equilibrium phases can effectively model nonequilibrium glassy behavior and pave the way for studying long-timescale, out-of-equilibrium processes with quantum mechanical accuracy.

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

Characterization of the inner edge of the neutron star crust

The poorly known crustal equation of state plays a critical role in many observational phenomena associated with a neutron star. Here using semiclassical Monte Carlo simulations, we explore the possible configurations of the inner edge of the neutron star crust for a variety of baryon densities and proton fractions. Applying the Kirkwood-Buff theory to these two-component systems, we observe how the isothermal compressibility reaches a maximum when isolated nonsymmetric (or quasispherical) clusters are formed in an extremely dilute neutron gas. To determine the neutron fraction, we suggest a geometrical model based on the behavior of the proton-neutron pair correlation function. Accordingly, the equation of state of the inner crust is calculated, illustrating that the nuclear energy in β equilibrium follows a power-law behavior with baryon density. As a possible astrophysical outcome of this study, our results could help refine the mass-radius relation. Finally, our results pave the way towards further investigations of the impact of the proton-neutron pair correlation function on transport properties within the neutron star crust.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Charged-particle multiplicity fluctuations in Pb–Pb collisions at $\sqrt{s_{\mathrm {NN}}}$ = 2.76 TeV

Measurements of event-by-event fluctuations of charged-particle multiplicities in Pb–Pb collisions at $\sqrt{s_{\mathrm {NN}}}$ = 2.76 TeV using the ALICE detector at the CERN Large Hadron Collider (LHC) are presented in the pseudorapidity range |η| < 0.8 and transverse momentum 0.2 < p T < 2.0 GeV/c. The amplitude of the fluctuations is expressed in terms of the variance normalized by the mean of the multiplicity distribution. The η and p T dependences of the fluctuations and their evolution with respect to collision centrality are investigated. The multiplicity fluctuations tend to decrease from peripheral to central collisions. The results are compared to those obtained from HIJING and AMPT Monte Carlo event generators as well as to experimental data at lower collision energies. Additionally, the measured multiplicity fluctuations are discussed in the context of the isothermal compressibility of the high-density strongly-interacting system formed in central Pb–Pb collisions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

jeanloz_method

A simple Jupyter notebook program for fitting isothermal compression curves to pressure-versus-volume data.

Brennan, Matthew↗
DOE OSTI2020

H2OI95: A Stand-Alone Fortran Code for Evaluating the IAPWS-95 Equation-of-State Model for Water (Rev. 1)

H2OI95 is a stand-alone Fortran code for evaluating the IAPWS-95 equation-of-state model for the thermodynamic properties of water. It also evaluates the corresponding thermochemical properties of water consistent with the CODATA recommendations. The IAPWS-95 model is based on a model equation for the dimensionless Helmholtz energy for which the primary variables are the inverse reduced temperature (τ = T cr /T ) and reduced density (δ = ρ/ρ cr ). Here T is the absolute temperature (K), ρ is density (kg/m³), and the subscript “ cr ” refers to the critical point of water (647.096 K and 22.064 MPa pressure in this model, for which ρ cr is 322 kg/m³). The code solves four basic types of problems, distinguished by the specified inputs: 1. Temperature (K) and density (ρ kg/m³) or reduced density (δ) 2. Temperature (K) and pressure (MPa). 3. Temperature (K) on the saturation (liquid-vapor equilibrium) curve 4. Pressure (MPa) on the saturation curve. Each type of problem is run using a corresponding input (text) file. All but the first type of problem require iteration. For example, to solve for desired temperature and pressure, the reduced density must be adjusted to give the desired pressure. Iteration is accomplished using the Newton-Raphson method, though the secant method is also used in solving the fourth type of problem. For the last three types of problems, H2OI95 has been used to conduct numerical studies of convergence and the problem of multiple numerical solutions, some of which are not physically valid. Obtaining valid results depends mainly on appropriate choice of starting values for the density. The default values used in H2OI95 appear to consistently lead to generally desired results. With modification (not addressed here), H2OI95 can be used to support SUPCRT92 and similar codes that compute chemical thermodynamic properties of species and reactions over a wide range of temperature and pressure (273.16-1273K and 0-1000 MPa). Version 1.1 of this software calculates an extended set of water properties, including some derivable solely from IAPWS-95, such as the isobaric thermal expansivity and the isothermal compressibility, and still other properties based on supplementary models sanctioned by IAPWS, including the dynamic viscosity, thermal conductivity, surface tension, and static dielectric constant, and various other properties (notably Debye-Hückel parameters) derivable from the dielectric constant and its partial derivatives with respect to temperature and pressure. A coding error in Version 1.0 was identified while testing the implementation of the viscosity model. This error is described in Appendix C. It mainly affects calculation of “higher order” properties such as compressibility and heat capacity near the critical point.

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

Thermodynamics of the Nonrelativistic Free-Electron Fermi Gas in One, Two, and Three Dimensions from the Degenerate to the Nondegenerate Temperature Regime

The thermodynamic properties of a nonrelativistic free-electron Fermi gas is of fundamental interest in condensed matter physics. Properties previously studied in three-dimensions (3D) in the lowand high-temperature limits include the internal energy, heat capacity, zero-field magnetic spin susceptibility, and pressure. Here we report solutions for the temperature dependence spanning these two temperature regimes of the chemical potential, internal energy, magnetic susceptibility, and the heat capacity at constant volume in 1D, 2D, and 3D. Also calculated are the pressure, enthalpy, heat capacity at constant pressure, isothermal compressibility, and thermal expansion coefficient versus temperature in 2D and 3D. Of primary interest here are the detailed dimension-dependent crossovers of these properties between the degenerate and nondegenerate temperature regime, which are graphically illustrated for each of the above properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1974

Thermodynamic properties derived from the free volume model of liquids

An equation of state and expressions for the isothermal compressibility, thermal expansion coefficient, heat capacity, and entropy of liquids have been derived from the free volume model partition function suggested by Turnbull. The simple definition of the free volume is used, and it is assumed that the specific volume is directly related to the cube of the intermolecular separation by a proportionality factor which is found to be a function of temperature and pressure as well as specific volume. When values of the proportionality factor are calculated from experimental data for real liquids, it is found to be approximately constant over ranges of temperature and pressure which correspond to the dense liquid phase. This result provides a single-parameter method for calculating dense liquid thermodynamic properties and is consistent with the fact that the free volume model is designed to describe liquids near the solidification point.

Miller, R. I.↗
NASA NTRS1979

Surface temperatures and glassy state investigations in tribology

The limiting shear stress shear rheological model was applied to property measurements pursuant to the use of the constitutive equation and the application of the constitutive equation to elastrohydrodynamic (EHD) traction. Experimental techniques were developed to subject materials to isothermal compression which is similar to the history the materials were subjected to in EHD contacts. In addition, an apparatus was developed for measuring the shear stress-strain behavior of solid lubricating materials. Four commercially available materials were examined under pressure. They exhibit elastic and limiting shear stress behavior similar to that of liquid lubricants. The application of the limiting shear stress model to traction predictions was extended employing the primary materials properties measured in the laboratory. The shear rheological model was also applied to a Grubin-like EHD inlet analysis for predicting film thicknesses when employing the limiting shear stress model material behavior.

Bair, S.↗
NASA NTRS1977

Thermal conductivity of steam in the critical region

The thermal conductivity of fluids exhibits an anomalous enhancement in a large range of densities and temperatures around the critical point. We formulate an equation for the thermal conductivity that connects the anomalous behavior in the vicinity of the critical point with the normal behavior of the thermal conductivity away from the critical point. The critical thermal conductivity enhancement is related to the anomalous behavior of the isothermal compressibility which in turn is represented by a scaled equation of state. The method is used to analyze experimental thermal conductivity data in the critical region of steam.

Basu, R. S.↗
NASA NTRS1985

A preliminary study of the modified Ericsson for space power

Simple modifications of the Ericsson cycle are analyzed for their application as high power, compact and reliable space power systems. They use the same components as the technologically advanced and reliable Brayton system. These modifications approximate the Ericsson cycle's isothermal expansion by several stages of expansion with reheat and the isothermal compression by several compression stages with intercooling. Preliminary cycle analysis including non-ideal components indicates potential advantages in both power per unit area and efficiency over the Brayton system. Evaluation of the system mass indicates a significant mass and radiator area advantage of a Modified Ericsson cycle using one reheat and one expansion stage when a high temperature titanium radiator is used. Whereas the configuration using one reheat and one intercooling with two stages of compression and expansion provided the lowest mass per unit power using a lower temperature aluminum radiator.

Berner, J.↗
NASA NTRS1988

Magnetohydrodynamic bending waves in a current sheet

The physical properties of MHD bending waves in an isothermal, compressible, low-beta, three-dimensional current sheet of finite thickness in which the magnetic field direction and strength varies are considered. The case of the wavenumber (k) to circular frequency ratio being greater than the Alfven velocity outside the layer (V sub A) corresponds to one-sided surface waves, and it is suggested that the heliospheric current sheet ripples are not this type of bending wave. The case of k/omega of less than V sub A describes the interaction of freely and obliquely propagating MHD waves with the layer, while the case of k/omega = V sub A describes an Alfven wave propagating parallel to but having no interaction with the layer.

Musielak, Z. E.↗
NASA NTRS1993

Global expression for representing cohesive-energy curves. II

Schlosser et al. (1991) showed that the R dependence of the cohesive energy of partially ionic solids may be characterized by a two-term energy relationship consisting of a Coulomb term arising from the charge transfer, delta-Z, and a scaled universal energy function, E*(a *), which accounts for the partially covalent character of the bond and for repulsion between the atomic cores for small R; a* is a scaled length. In the paper by Schlosser et al., the normalized cohesive-energy curves of NaCl-structure alkali-halide crystals were generated with this expression. In this paper we generate the cohesive-energy curves of several families of partially ionic solids with different crystal structures and differing degrees of ionicity. These include the CsCl-structure Cs halides, and the Tl and Ag halides, which have weaker ionic bonding than the alkali halides, and which have the CsCl and NaCl structures, respectively. The cohesive-energy-curve parameters are then used to generate theoretical isothermal compression curves for the Li, Na, K, Cs, and Ag halides. We find good agreement with the available experimental compression data.

Schlosser, Herbert↗