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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 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
NASA NTRS2003

Mechanical Testing of PMCs under Simulated Rapid Heat-Up Propulsion Environments: In-Plane Compressive Behavior - II

Carbon fiber thermoset polymer matrix composites (PMC) with high temperature polyimide based in-situ polymerized monomer reactant (PMR) resin has been used for some time in applications which can see temperatures up to 550 F. Currently, graphite fiber PMR based composites are used in several aircraft engine components including the outer bypass duct for the GE F-404, exit flaps for the P&W F-100-229, and the core cowl for the GE/Snecma CF6-80A3. Newer formulations, including PMR-II-50 are being investigated as potential weight reduction replacements of various metallic components in next generation high performance propulsion rocket engines that can see temperatures which exceed 550 F. Extensive FEM thermal modeling indicates that these components are exposed to rapid heat-up rates (up to -200 F/sec) and to a maximum temperature of around 600 F. Even though the predicted maximum part temperatures were within the capability of PW-II-50, the rapid heat-up causes significant through-thickness thermal gradients in the composite part and even more unstable states when combined with moisture. Designing composite parts for such extreme service environments will require accurate measurement of intrinsic and transient mechanical properties and the hygrothermal performance of these materials under more realistic use conditions. The mechanical properties of polymers degrade when exposed to elevated temperatures even in the absence of gaseous oxygen. Accurate mechanical characterization of the material is necessary in order to reduce system weight while providing sufficient factors of safety. Historically, the testing of PMCs at elevated temperatures has been plagued by the antagonism between two factors. First, moisture has been shown to profoundly affect the mechanical response of these materials at temperatures above their glass transition temperature while concurrently lowering the material's Tg. Moisture phenomena is due to one or a combination of three effects, i.e., plastization of polymeric material by water, the internal pressure generated by the volatilization of water at elevated temperatures, and hydrolytic chemical decomposition. However, moisture is lost from the material at increasing rates as temperature increases. Second, because PMCs are good thermal insulators, when they are externally heated at even mild rates large thermal gradients can develop within the material. At temperatures where a material property changes rapidly with temperature the presence of a large thermal gradient is unacceptable for intrinsic property characterization purposes. Therefore, long hold times are required to establish isothermal conditions. However, in the service environments high-heating-rates, high temperatures, high-loading rates are simultaneous present along with residual moisture. In order to capture the effects of moisture on the material, holding at- temperature until isothermal conditions are reached is unacceptable particularly in materials with small physical dimensions. Thus, the effects due to moisture on the composite's mechanical characteristics, ie., their so-called analog response, may be instructive. One approach employed in this program was rapid heat-up (approx. 200 F/sec.) and loading of both dry and wet in-plane compressive specimens to examine the effects of moisture on this resin dominated mechanical property of the material.

Stokes, Eric H.↗
NASA NTRS1988

Transfinite element methodology for nonlinear/linear transient thermal modelling/analysis - Progress and recent advances

The 'transfinite element method' (TFEM) proposed by Tamma and Railkar (1987 and 1988) for the analysis of linear and nonlinear heat-transfer problems is described and demonstrated. The TFEM combines classical Galerkin and transform approaches with state-of-the-art FEMs to obtain a flexible hybrid modeling scheme. The fundamental principles of the TFEM and the derivation of the governing equations are reviewed, and numerical results for sample problems are presented in extensive graphs and briefly characterized. Problems analyzed include a square plate with a hole, a rectangular plate with natural and essential boundary conditions and varying thermal conductivity, the Space Shuttle thermal protection system, a bimaterial plate subjected to step temperature variations, and solidification in a semiinfinite liquid slab.

Tamma, Kumar K.↗
DOE OSTI2025

The role of moisture in MgCl 2 salt: A multiscale approach to TES performance

This study presents a comprehensive multiscale analysis to evaluate the influence of moisture on the thermal performance of thermal energy storage systems using magnesium chloride (MgCl 2 ) as the phase-changing material. The system uses graphite foam with 90% relative density to enhance thermal conductivity. The analysis includes thermal conductivity calculations and specific heat capacity for different hydrate phases of MgCl 2 : Anhydrous, Mono, Di, Tetra, and Hexa. These properties were evaluated for the first time using the phonon density of states from Density Functional Theory simulations. Results showed that thermal conductivity decreased, while specific heat capacity increased by a factor of two as the phase changed from anhydrous to hexahydrate. Meso-scale models were created to account for the anisotropy of graphite foam and property variations of the MgCl 2 hydrate phases. Asymptotic Expansion homogenization simulations determined the anisotropic thermal conductivity for all phases. This unique methodology improved simulation accuracy, which matched experimental data for anhydrous MgCl 2 . A parametric study examined various operating conditions and their effect on TES performance. It revealed that higher charging temperatures did not enhance exergy efficiency, but increased discharge mass flow rates improved it due to better heat transfer. Thermal performance evaluated by the exergy efficiency remained consistent across hydrate systems under the tested conditions. Furthermore, the study suggests that this uniformity is linked to missing key data, particularly latent heat and melting point for different hydrates. Overall, it highlights the importance of multiscale effects and accurate material properties in designing and optimizing TES systems.

Molten salt degradation↗
NASA NTRS1989

A finite element formulation for the large deflection random response of thermally buckled beams

The effects of temperature and acoustic loading are included in a theoretical finite element large deflection formulation for thin, isotropic beams. Thermal loads are applied as steady-state temperature distributions, and acoustic loads are taken to be ergodic and Gaussian with zero mean and uniform magnitude and phase along the length of the beam. Material properties are considered presently to be independent of temperature. Also, inplane and rotary inertia terms are assumed to be negligible, and all inplane edge conditions are taken to be immovable. For the random response analysis, both auto- and cross-correlation terms are included. The nature of the loads leads to the solution of two separate problems. First, the problem of thermal postbuckling is solved to determine the deflections and stresses due to the thermal load only. These deflections and stresses are then used as initial deflections and stresses for the random vibration analysis. Root-mean-square (RMS) maximum deflections and strains are obtained and compared with previous classical equivalent linearization results.

Locke, James↗
DOE OSTI2024

Chlorophyllase from Arabidopsis thaliana Reveals an Emerging Model for Controlling Chlorophyll Hydrolysis

Chlorophyll (Chl) is one of Nature’s most complex pigments to biosynthesize and derivatize. This pigment is vital for survival and also paradoxically toxic if overproduced or released from a protective protein scaffold. Therefore, along with the mass production of Chl, organisms also invest in mechanisms to control its degradation and recycling. One important enzyme that is involved in these latter processes is chlorophyllase. This enzyme is employed by numerous photosynthetic organisms to hydrolyze the phytol tail of Chl. Although traditionally thought to catalyze the first step of Chl degradation, recent work suggests that chlorophyllase is instead employed during times of abiotic stress or conditions that produce reactive oxygen species. However, the molecular details regarding how chlorophyllases are regulated to function under such conditions remain enigmatic. Here, we investigate the Arabidopsis thaliana chlorophyllase isoform AtCLH2 using site-directed mutagenesis, mass spectrometry, dynamic light scattering, size-exclusion multiangle light scattering, and both steady-state enzyme kinetic and thermal stability measurements. Through these experiments, we show that AtCLH2 exists as a monomer in solution and contains two disulfide bonds. One disulfide bond putatively maps to the active site, whereas the other links two N-terminal Cys residues together. These disulfide bonds are cleaved by chemical or chemical and protein-based reductants, respectively, and are integral to maintaining the activity, stability, and substrate scope of the enzyme. This work suggests that Cys residue oxidation in chlorophyllases is an emerging regulatory strategy for controlling the hydrolysis of Chl pigments.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1997

CFD Analysis of Hypersonic Flowfields With Surface Thermochemistry and Ablation

In the past forty years much progress has been made in computational methods applied to the solution of problems in spacecraft hypervelocity flow and heat transfer. Although the basic thermochemical and physical modeling techniques have changed little in this time, several orders of magnitude increase in the speed of numerically solving the Navier-Stokes and associated energy equations have been achieved. The extent to which this computational power can be applied to the design of spacecraft heat shields is dependent on the proper coupling of the external flow equations to the boundary conditions and governing equations representing the thermal protection system in-depth conduction, pyrolysis and surface ablation phenomena. A discussion of the techniques used to do this in past problems as well as the current state-of-art is provided. Specific examples, including past missions such as Galileo, together with the more recent case studies of ESA/Rosetta Sample Comet Return, Mars Pathfinder and X-33 will be discussed. Modeling assumptions, design approach and computational methods and results are presented.

Henline, W. D.↗
NASA NTRS2010

Portable Life Support Subsystem Thermal Hydraulic Performance Analysis

This paper presents the current state of the thermal hydraulic modeling efforts being conducted for the Constellation Space Suit Element (CSSE) Portable Life Support Subsystem (PLSS). The goal of these efforts is to provide realistic simulations of the PLSS under various modes of operation. The PLSS thermal hydraulic model simulates the thermal, pressure, flow characteristics, and human thermal comfort related to the PLSS performance. This paper presents modeling approaches and assumptions as well as component model descriptions. Results from the models are presented that show PLSS operations at steady-state and transient conditions. Finally, conclusions and recommendations are offered that summarize results, identify PLSS design weaknesses uncovered during review of the analysis results, and propose areas for improvement to increase model fidelity and accuracy.

Barnes, Bruce↗
NASA NTRS2010

Degradation of Leakage Currents in Solid Tantalum Capacitors Under Steady-State Bias Conditions

Degradation of leakage currents in various types of solid tantalum capacitors under steady-state bias conditions was investigated at temperatures from 105 oC to 170 oC and voltages up to two times the rated voltage. Variations of leakage currents with time under highly accelerated life testing (HALT) and annealing, thermally stimulated depolarization currents, and I-V characteristics were measured to understand the conduction mechanism and the reason for current degradation. During HALT the currents increase gradually up to three orders of magnitude in some cases, and then stabilize with time. This degradation is reversible and annealing can restore the initial levels of leakage currents. The results are attributed to migration of positively charged oxygen vacancies in tantalum pentoxide films that diminish the Schottky barrier at the MnO2/Ta2O5 interface and increase electron injection. A simple model allows for estimation of concentration and mobility of oxygen vacancies based on the level of current degradation.

Teverovsky, Alexander A.↗
NASA NTRS2011

Low-Outgassing Photogrammetry Targets for Use in Outer Space

A short document discusses an investigation of materials for photogrammetry targets for highly sensitive optical scientific instruments to be operated in outer space and in an outer-space-environment- simulating thermal vacuum chamber on Earth. A key consideration in the selection of photogrammetry-target materials for vacuum environments is the need to prevent contamination that could degrade the optical responses of the instruments. Therefore, in addition to the high levels and uniformity of reflectivity required of photogrammetry-target materials suitable for use in air, the materials sought must exhibit minimal outgassing. Commercially available photogrammetry targets were found to outgas excessively under the thermal and vacuum conditions of interest; this finding prompted the investigators to consider optically equivalent or superior, lower-outgassing alternative target materials. The document lists several materials found to satisfy the requirements, but does not state explicitly whether the materials can be used individually or must be combined in the proper sequence into layered target structures. The materials in question are an aluminized polyimide tape, an acrylic pressure- sensitive adhesive, a 500-A-thick layer of vapor-deposited aluminum, and spherical barium titanate glass beads having various diameters from 20 to 63 microns..

Gross, Jason N.↗
NASA NTRS2015

Testing of a Helium Loop Heat Pipe for Large Area Cryocooling

Future NASA space telescopes and exploration missions require cryocooling of large areas such as optics, detector arrays, and cryogenic propellant tanks. One device that can potentially be used to provide closed-loop cryocooling is the cryogenic loop heat pipe (CLHP). A CLHP has many advantages over other devices in terms of reduced mass, reduced vibration, high reliability, and long life. A helium CLHP has been tested extensively in a thermal vacuum chamber using a cryocooler as the heat sink to characterize its transient and steady performance and verify its ability to cool large areas or components in the 3K temperature range. A copper plate with attached electrical heters was used to simulate the heat source, and heat was collected by the CLHP evaporator and transferred to the cryocooler for ultimate heat rejection. The helium CLHP thermal performance test included cool-down from the ambient temperature, startup, capillary limit, heat removal capability, rapid power changes, and long duration steady state operation. The helium CLHP demonstrated robust operation under steady state and transient conditions. The loop could be cooled from the ambient temperature to subcritical temperatures very effectively, and could start successfully without pre-conditioning by simply applying power to both the capillary pump and the evaporator plate. It could adapt to rapid changes in the heat load, and reach a new steady state very quickly. Heat removal between 10mW and 140mW was demonstrated, yielding a power turn down ratio of 14. When the CLHP capillary limit was exceeded, the loop could resume its normal function by reducing the power to the capillary pump. Steady state operations up to 17 hours at several heat loads were demonstrated. The ability of the helium CLHP to cool large areas was therefore successfully verified.

Crycooling↗
NASA NTRS2016

Testing of a Helium Loop Heat Pipe for Large Area Cryocooling

Future NASA space telescopes and exploration missions require cryocooling of large areas such as optics, detector arrays, and cryogenic propellant tanks. One device that can potentially be used to provide closed-loop cryocooling is the cryogenic loop heat pipe (CLHP). A CLHP has many advantages over other devices in terms of reduced mass, reduced vibration, high reliability, and long life. A helium CLHP has been tested extensively in a thermal vacuum chamber using a cryocooler as the heat sink to characterize its transient and steady performance and verify its ability to cool large areas or components in the 3K temperature range. A copper plate with attached electrical heaters was used to simulate the heat source, and heat was collected by the CLHP evaporator and transferred to the cryocooler for ultimate heat rejection. The helium CLHP thermal performance test included cool-down from the ambient temperature, startup, capillary limit, heat removal capability, rapid power changes, and long duration steady state operation. The helium CLHP demonstrated robust operation under steady state and transient conditions. The loop could be cooled from the ambient temperature to subcritical temperatures very effectively, and could start successfully without pre-conditioning by simply applying power to both the capillary pump and the evaporator plate. It could adapt to rapid changes in the heat load, and reach a new steady state very quickly. Heat removal between 10mW and 140mW was demonstrated, yielding a power turn down ratio of 14. When the CLHP capillary limit was exceeded, the loop could resume its normal function by reducing the power to the capillary pump. Steady state operations up to 17 hours at several heat loads were demonstrated. The ability of the helium CLHP to cool large areas was therefore successfully verified.

cryocooling↗
DOE OSTI2020

Hexagonal boron nitride: Epitaxial growth and device applications

As a newest family member of the III-nitrides, BN is considered amongst the remaining frontiers in wide energy bandgap semiconductors with potentials for technologically significant applications in deep UV (DUV) optoelectronics, solid-state neutron detectors, electron emitters, single photon emitters, switching/memory devices, and super-capacitors. It was shown that it is possible to produce h-BN epilayers with high hexagonal phase purity, UV transparency, and film stoichiometry by employing nitrogen-rich growth conditions. The quasi-2D nature of h-BN supports unusually strong optical transitions near the band edge and a large exciton binding energy on the order of 0.7 eV. Since the isotope of B-10 has a large capture cross-section for thermal neutrons, h-BN is an ideal material for the fabrication of solid-state neutron detectors for special nuclear materials detection, well and geothermal logging, and medical imaging applications. Freestanding B-10 enriched h-BN (h- 10 BN) epilayers with varying thicknesses up to 200 μm have been successfully synthesized by metal organic chemical vapor deposition (MOCVD) as of this writing. By utilizing the conductivity anisotropy nature of h-BN, 1 cm 2 lateral detectors fabricated from 100 μm thick h-10BN epilayers have demonstrated a detection efficiency of 59% for thermal neutrons, which is the highest on record among all solid-state neutron detectors as of today. It was noted that high growth temperatures, long growth times and the use of sapphire substrate tend to incorporate oxygen related impurities into h- 10 BN epilayers, which strongly impacted the carrier mobility-lifetime (μτ) products and charge collection efficiencies of h- 10 BN neutron detectors. As the h-BN material technology further develops, improved carrier mobilities and μτ products will allow the fabrication of h-BN devices with enhanced performance.

42 ENGINEERING↗
NASA NTRS2005

Implementing Recommendations of the Columbia Accident Investigation Board: Development of On-Orbit IR Thermography

One of NASA's Space Shuttle Return-to-Flight (RTF) efforts has been to develop thermography for the on-orbit inspection of the Reinforced Carbon Carbon (RCC) portion of the Orbiter Wing Leading Edge (WLE). This paper addresses the capability of thermography to detect cracks in RCC by using in-plane thermal gradients that naturally occur on-orbit. Crack damage, which can result from launch debris impact, is a detection challenge for other on-orbit sensors under consideration for RTF, such as the Intensified Television Camera and Laser Dynamic Range Imager. We studied various cracks in RCC, both natural and simulated, along with material characteristics, such as emissivity uniformity, in steady-state thermography. Severity of crack, such as those likely and unlikely to cause burn through were tested, both in-air and in-vacuum, and the goal of this procedure was to assure crew and vehicle safety during reentry by identification and quantification of a damage condition while on-orbit. Expected thermal conditions are presented in typical shuttle orbits, and the expected damage signatures for each scenario are presented. Finally, through statistical signal detection, our results show that even at very low in-plane thermal gradients, we are able to detect damage at or below the threshold for fatality in the most critical sections of the WLE, with a confidence exceeding 1 in 10,000 probability of false negative.

Ottens, Brian P.↗
NASA NTRSDate not supplied

Isolating the Surface Type Influence on Arctic Cloud Properties

In response to anthropogenic climate change, substantial declines in sea ice have been observed. An urgent question is whether and how clouds respond to the changing Arctic surface. Due to the important radiative influence of clouds, the response of clouds to sea ice cover change constitutes a potentially important climate feedback within the Arctic. The sign of this feedback is strongly influenced by the seasonality of the cloud response to sea ice loss. Given the importance of this phenomenon, previous research focused on using observations of inter-annual variability to quantify the cloud-sea ice relationship. However, the reliance on inter-annual variability to assess the covariance between clouds and sea ice make it challenging to control for the influence of large-scale meteorology on the clouds. We have devised an approach that applies an in situ, airborne observational strategy to quantify the influence of surface type on Arctic clouds to satellite data. Our event-based method composites cloud property differences for ocean, marginal ice zone, and sea ice surface types for >5000 MIZ crossing events. We find that cloud properties in non-summer months below ~1.5 km are influenced by surface type such that greater cloud fraction and water content are found over ocean relative to sea ice regions. Results are statistically significantly at the 95% confidence level. During summer, the surface type does not influence the cloud properties. The primary cause of the surface type dependent cloud property differences is the thermodynamic profiles differences that occur between the two surface types: namely, ocean footprints are warmer, moister, have more positive surface turbulent fluxes and are less stable than their sea ice counterparts. We find that the differences in thermodynamic profiles by surface type that correspond to the cloud property differences also explains a significant portion of the variability across events. Our analysis provides evidence that the influence of surface type on cloud properties fundamentally occurs due to the inherent surface temperature differences between the surface types. Significant surface type influences on cloud properties are only found in the presence of surface temperature differences between the surface types and only non-summer months meet this criterion. A conceptual model of this process is as follows, fundamental properties of the ocean and sea ice surface types (e.g., surface albedo, heat capacity/thermal inertia, surface roughness, and thermal conductance) lead to systematic differences in the surface temperature by surface type. In response to this surface temperature difference, atmosphere boundary layer processes (including turbulent mixing and radiation) communicate the surface temperature differences to the lower atmosphere driving the greater stability over sea ice than ocean. These differences in the background thermodynamic state profiles between the surface types yield atmospheric conditions that are more conducive to cloud development over ocean than sea ice. The details of these boundary layer processes are sensitive to the surface type but may not be fundamental to the resulting thermodynamic structure and cloud differences. Thus, our results indicate that to accurately model that cloud response to sea ice loss in climate models the surface type properties that yield the systematic differences in ocean and sea ice temperature (e.g., surface albedo, surface turbulent fluxes parameters, and thermal conductance) must be accurately represented.

Arctic radiation budget↗
NASA NTRS2004

An Experimental Investigation Into the Temperature Profile of a Compliant Foil Air Bearing

A series of tests was performed to determine the internal temperature profile in a compliant bump-type foil journal air bearing operating at room temperature under various speeds and load conditions. The temperature profile was collected by instrumenting a foil bearing with nine, type K thermocouples arranged in the center and along the bearing s edges in order to measure local temperatures and estimate thermal gradients in the axial and circumferential directions. To facilitate the measurement of maximum temperatures from viscous shearing in the air film, the thermocouples were tack welded to the backside of the bumps that were in direct contact with the top foil. The mating journal was coated with a high temperature solid lubricant that, together with the bearing, underwent high temperature start-stop cycles to produce a smooth, steady-state run-in surface. Tests were conducted at speeds from 20 to 50 krpm and loads ranging from 9 to 222 N. The results indicate that, over the conditions tested, both journal rotational speed and radial load are responsible for heat generation with speed playing a more significant role in the magnitude of the temperatures. The temperature distribution was nearly symmetric about the bearing center at 20 and 30 krpm but became slightly skewed toward one side at 40 and 50 krpm. Surprisingly, the maximum temperatures did not occur at the bearing edge where the minimum film thickness is expected but rather in the middle of the bearing where analytical investigations have predicted the air film to be much thicker. Thermal gradients were common during testing and were strongest in the axial direction from the middle of the bearing to its edges, reaching 3.78 8C/mm. The temperature profile indicated the circumferential thermal gradients were negligible.

Radil, Kevin↗
DOE OSTI2025

Design and Analysis of an Integrated Additively Manufactured Test Article for Plasma-Facing Components

Current plasma-facing components (PFCs) used in helium-cooled divertor modules are complex structures with tungsten tile, steel sleeve components, and cartridges, all assembled in a helium-cooled multiple jet (HEMJ) structure. The goal of this project is to simplify the complex PFC design using additive manufacturing techniques to create a single integrated tungsten test article. Apart from the flexibility this opens up in exploring a wide array of geometries for the article, having a single integrated article significantly reduces the number of joints and parts in the article, thus reducing chances of leaks. A process called electron beam melting has shown to produce very high-density samples and unique geometries, enabling HEMJ or similar designs. To validate and optimize this novel design, the model underwent a series of computational fluid dynamics and finite element analysis simulations to replicate steady-state heat flux in the divertors. The simulations presented in this study consider a steady-state base heat flux of 5 MW/m 2 , with water serving as the coolant. Future research will explore the use of helium as a coolant, simulate edge-localized-mode conditions, and include experimental validation. Since 3D-printed tungsten is anisotropic, the build direction versus build plane of the article are taken into consideration for the test article strength. Because of the high operating temperatures and low ductility of tungsten, thermal creep and brittle fracture are important failure mechanisms to consider. In conclusion, the cap is evaluated with various flow velocities and nozzle diameters, and an optimal design choice is made for which this cap will survive the divertor conditions with a conservative safety margin.

Divertor↗
DOE OSTI2025

Generic Hilbert space fragmentation in Kogut-Susskind lattice gauge theories

At the heart of quantum many-body physics lies the understanding of mechanisms that avoid quantum thermalization in an isolated system quenched far from equilibrium. A prominent example is Hilbert space fragmentation, which has recently emerged as an ergodicity-breaking mechanism in constrained spin models. Here, we show that Kogut-Susskind formulations of lattice gauge theories in d+1D (d spatial and one temporal dimensions) give rise to Hilbert space fragmentation, and discuss possible implications for understanding continuum physics. Lastly, our findings not only prove that lattice gauge theories are a natural platform for Hilbert space fragmentation, they also serve as a guide to the conditions under which these models can be faithfully used to infer the thermalization properties of quantum chromodynamics.

Eigenstate thermalization↗
DOE OSTI2021

Improved first-principles equation-of-state table of deuterium for high-energy-density applications

Here, we present a first-principles equation-of-state (EOS) table of deuterium aimed at improving the previously established first-principles equation-of-state table (FPEOS). The EOS table presented here, referred to as iFPEOS, introduces (1) a universal density functional theory (DFT) treatment of all density and temperature conditions, (2) a fully consistent treatment of exchange-correlation (XC) thermal effects across the entire range of temperatures covered, and (3) quantum treatment of ions. Based on ab initio molecular dynamics driven by thermal density functional theory, iFPEOS includes density points in the range 1×10 –3 $\leqslant$ ρ $\leqslant$ 1.6×10 3 g/cm 3 and temperature points in the range 800 K $\leqslant$ T $\leqslant$ 256 MK, thus covering the challenging warm dense matter (WDM) regime. For an improved description of the electronic structure, iFPEOS employs an advanced free-energy XC density functional with explicit temperature dependence, which is at the metageneralized gradient approximation level of DFT. We use the latest orbital-free free-energy density functional for the high-temperature regime where it shows excellent agreement with standard Mermin-Kohn-Sham DFT. For quantum treatment of ions we use path-integral molecular dynamics in order to take into account nuclear quantum effects. Results are compared to other EOS models and most recent experimental measurements of deuterium properties such as the molecular-toatomic fluid transition, the principal and reshock Hugoniot, and sound speed. We find that iFPEOS provides an improved agreement with experimental data compared to other first-principles EOS models in the WDM regime for pressures up to 200 GPa and temperatures up to 60 000 K. For higher pressures and temperatures, however, iFPEOS is in agreement with other models in predicting lower compressibility and higher sound speed along the Hugoniot, compared to experiment.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗