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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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198 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Path integral Monte Carlo and density functional molecular dynamics simulations of warm dense MgSiO 3

In order to provide a comprehensive theoretical description of MgSiO 3 at extreme conditions, we combine results from path integral Monte Carlo and density functional molecular dynamics simulations and generate a consistent equation of state for this material. We consider a wide range of temperature and density conditions from 10 4 to 10 8 K and from 0.321 to 64.2 g/cm -3 (0.1- to 20-fold the ambient density). We study how the L and K shell electrons are ionized with increasing temperature and pressure. We derive the shock Hugoniot curve and compare with experimental results. Our Hugoniot curve is in good agreement with the experiments, and we predict a broad compression maximum that is dominated by the K shell ionization of all three nuclei while the peak compression ratio of 4.70 is obtained when the Si and Mg nuclei are ionized. To conclude, we analyze the heat capacity and structural properties of the liquid.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Shock compression of liquid helium to 360 GPa

Data for the shock equation of state of helium are obtained up to 360⁢G⁡Pa, nearly doubling the pressure of previous experimental measurements. The helium samples are first precompressed to 2.7 g⁡c⁢m −3 in a diamond anvil cell prior to laser-driven shock compression at the Omega Laser Facility. Time-resolved Doppler velocimetry and pyrometry reveal significant reflectivity and greater compressibility compared to the predictions of existing broad-range tabular equation of state models, which may be caused by the onset of ionization. These experimental observations, however, are largely captured with molecular-dynamics simulations based on density functional theory, affirming the ability of first-principles techniques to capture complex physics, while enabling critical insight for the behavior of warm dense helium in Jovian interiors and white dwarf atmospheres.

Physics - Plasma physics↗
DOE OSTI2020

Nonideal mixing effects in warm dense matter studied with first-principles computer simulations

Here, we study nonideal mixing effects in the regime of warm dense matter (WDM) by computing the shock Hugoniot curves of BN, MgO, and MgSiO 3 . First, we derive these curves from the equations of state (EOS) of the fully interacting systems, which were obtained using a combination of path integral Monte Carlo calculations at high temperature and density functional molecular dynamics simulations at lower temperatures. We then use the ideal mixing approximation at constant pressure and temperature to rederive these Hugoniot curves from the EOS tables of the individual elements. We find that the linear mixing approximation works remarkably well at temperatures above ~2 × 10 5 K, where the shock compression ratio exceeds ~3.2. The shape of the Hugoniot curve of each compound is well reproduced. Regions of increased shock compression, which emerge because of the ionization of L and K shell electrons, are well represented, and the maximum compression ratio of the Hugoniot curves is reproduced with high precision. Some deviations are seen near the onset of the L shell ionization regime, where ionization equilibrium in the fully interacting system cannot be well reproduced by the ideal mixing approximation. This approximation also breaks down at lower temperatures, where chemical bonds play an increasingly important role. However, the results imply that the equilibrium properties of binary and ternary mixtures in the regime of WDM can be derived from the EOS tables of the individual elements. This significantly simplifies the characterization of binary and ternary mixtures in the WDM and plasma phases, which otherwise requires large numbers of more computationally expensive first-principles computer simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Toward using collective x-ray Thomson scattering to study C–H demixing and hydrogen metallization in warm dense matter conditions

The insulator–metal transition in liquid hydrogen is an important phenomenon to understand the interiors of gas giants, such as Jupiter and Saturn, as well as the physical and chemical behavior of materials at high pressures and temperatures. Here, the path toward an experimental approach is detailed based on spectrally resolved x-ray scattering, tailored to observe and characterize hydrogen metallization in dynamically compressed hydrocarbons in the regime of carbon–hydrogen phase separation. With the help of time-dependent density functional theory calculations and scattering spectra from undriven carbon samples collected at the European x-ray Free-Electron Laser Facility (EuXFEL), we demonstrate sufficient data quality for observing C–H demixing and investigating the presence of liquid metallic hydrogen in future experiments using the reprated drive laser systems at EuXFEL.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Electron-only reconnection and associated electron heating and acceleration in PHASMA

In this work, using incoherent Thomson scattering, electron heating and acceleration at the electron velocity distribution function (EVDF) level are investigated during electron-only reconnection in the PHAse Space MApping (PHASMA) facility. Reconnection arises during the merger of two kink-free flux ropes. Both push and pull type reconnection occur in a single discharge. Electron heating is localized around the separatrix, and the electron temperature increases continuously along the separatrix with distance from the X-line. The local measured gain in enthalpy flux is up to 70% of the incoming Poynting flux. Notably, non-Maxwellian EVDFs comprised of a warm bulk population and a cold beam are directly measured during the electron-only reconnection. The electron beam velocity is comparable to, and scales with, electron Alfvén speed, revealing the signature of electron acceleration caused by electron-only reconnection. The observation of oppositely directed electron beams on either side of the X-point provides “smoking-gun” evidence of the occurrence of electron-only reconnection in PHASMA. 2D particle-in-cell simulations agree well with the laboratory measurements. The measured conversion of Poynting flux into electron enthalpy is consistent with recent observations of electron-only reconnection in the magnetosheath [Phan et al., Nature 557, 202 (2018)] at similar dimensionless parameters as in the experiments. The laboratory measurements go beyond the magnetosheath observations by directly resolving the electron temperature gain.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Machine-learned quantum molecular dynamics calculations of warm dense equation of state and ionic transport coefficients of deuterated water

White dwarf models require accurate equations of state and ionic transport coefficients in the warm dense matter regime, where kinetic theory models and tabulated equations of state are often inaccurate. In this work, spectral-partitioned density functional theory and machine-learned interatomic potentials are combined to perform large-scale, first-principles quantum molecular dynamics simulations of deuterated water (D 2 O) near the principal Hugoniot. This approach retains Kohn-Sham accuracy while achieving orders-of-magnitude speedup, yielding converged equation of state and transport properties over a broad pressure and temperature range. The results reveal the thermodynamic conditions under which ionic transport models for interdiffusivity and shear viscosity converge and identify those in closest agreement with density functional theory benchmarks at temperatures in the warm dense matter regime. The present framework extends first-principles transport calculations to higher temperatures than previously achieved, and provides an efficient, scalable, and general approach for studying transport properties in complex multicomponent mixtures.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

On-the-fly machine learned force fields for the study of warm dense matter: Application to diffusion and viscosity of CH

We develop a framework for on-the-fly machine learned force field (MLFF) molecular dynamics (MD) simulations of warm dense matter (WDM). In particular, we employ an MLFF scheme based on the kernel method and Bayesian linear regression, with the training data generated from the Kohn–Sham density functional theory (DFT) using the Gauss spectral quadrature method, within which we calculate energies, atomic forces, and stresses. We verify the accuracy of the formalism by comparing the predicted properties of warm dense carbon with recent Kohn–Sham DFT results in the literature. In so doing, we demonstrate that ab initio MD simulations of WDM can be accelerated by up to three orders of magnitude, while retaining ab initio accuracy. We apply this framework to calculate the diffusion coefficients and shear viscosity of CH at a density of 1 g/cm3 and temperatures in the range of 75 000–750 000 K. We find that the self- and inter-diffusion coefficients and the viscosity obey a power law with temperature, and that the diffusion coefficient results suggest a weak coupling between C and H in CH. In addition, we find agreement within standard deviation with previous results for C and CH but disagreement for H, demonstrating the need for ab initio calculations as presented here.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Role of relativistic laser intensity on isochoric heating of metal wire targets

In a recent experimental campaign, we used laser-accelerated relativistic hot electrons to ensure heating of thin titanium wire targets up to a warm dense matter (WDM) state [EPL 114, 45002 (2016)]. The WDM temperature profiles along several hundred microns of the wire were inferred by using spatially resolved X-ray emission spectroscopy looking at the Ti Kαcharacteristic lines. A maximum temperature of ~30 eV was reached. Our study extends this work by discussing the influence of the laser parameters on temperature profiles and the optimisation of WDM wire-based generation. The depth of wire heating may reach several hundreds of microns and it is proven to be strictly dependent on the laser intensity. At the same time, it is quantitatively demonstrated that the maximum WDM temperature doesn’t appear to be sensitive to the laser intensity and mainly depends on the deposited laser energy considering ranges of 6×10 18 –6×10 20 W/cm 2 and 50–200 J.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Magnetic Flux Density Measurements Inside the Z Environment Chamber During Warm X-Ray Shots

The peak magnetic flux density was measured as 148.7 T in the axial direction, at a distance of 41 inches from the source. This value is likely accurate as all field components fell within the 3 dB bandwidth of the accompanying balun, with the peak field component at 3.1 kHz. No field structure could be identified during the test series, suggesting the Z-pinch may create a “mode-stirred” EM environment.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Investigation of warm dense matter by combining static and dynamic compression

Shock-compressing material samples that are precompressed with diamond-anvil cells (DACs) enables benchmarking equation of state measurements over a wide range of high-pressure conditions, in particular, warm dense matter relevant to planetary science, astrophysics, and inertial confinement fusion. These targets provide optical access to the shocked sample, so optical velocity interferometry and pyrometry are typical diagnostics. We present a scaling for the coupling of the laser drive to the shock pressure in DACs based on over 150 prior experiments that can be used to design future experiments. For initial static pressures ≤ 5 GPa, using a sapphire window mitigates the effect of photoionization compared to diamond windows and allows the measurement of shock pressures up to 1 TPa with optical diagnostics.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Developing a platform for Fresnel diffractive radiography with 1 μ m spatial resolution at the National Ignition Facility

An x-ray Fresnel diffractive radiography platform was designed for use at the National Ignition Facility. It will enable measurements of micron-scale changes in the density gradients across an interface between isochorically heated warm dense matter materials, the evolution of which is driven primarily through thermal conductivity and mutual diffusion. Here we use 4.75 keV Ti K-shell x-ray emission to heat a 1000 μm diameter plastic cylinder, with a central 30 μm diameter channel filled with liquid D 2 , up to 8 eV. This leads to a cylindrical implosion of the liquid D 2 column, compressing it to ~2.3 g/cm 3 . After pressure equilibration, the location of the D 2 /plastic interface remains steady for several nanoseconds, which enables us to track density gradient changes across the material interface with high precision. For radiography, we use Cu He- α x rays at 8.3 keV. Using a slit aperture of only 1 μm width increases the spatial coherence of the source, giving rise to significant diffraction features in the radiography signal, in addition to the refraction enhancement, which further increases its sensitivity to density scale length changes at the D 2 /plastic interface.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

First-principles equation of state database for warm dense matter computation

We put together a first-principles equation of state (FPEOS) database for matter at extreme conditions by combining results from path integral Monte Carlo and density functional molecular dynamics simulations of the elements H, He, B, C, N, O, Ne, Na, Mg, Al, and Si as well as the compounds LiF , B 4 C , BN , CH 4 , CH 2 , C 2 H 3 , CH , C 2 H , MgO , and MgSiO 3 . For all these materials, we provide the pressure and internal energy over a density-temperature range from ~ 0.5 to 50 g cm - 3 and from ~ 10 4 to 10 9 K, which are based on ~ 5000 different first-principles simulations. We compute isobars, adiabats, and shock Hugoniot curves in the regime of L - and K -shell ionization. Invoking the linear mixing approximation, we study the properties of mixtures at high density and temperature. Furthermore, we derive the Hugoniot curves for water and alumina as well as for carbon-oxygen, helium-neon, and CH-silicon mixtures. We predict the maximal shock compression ratios of H 2 O , H 2 O 2 , Al 2 O 3 , CO , and CO 2 to be 4.61, 4.64, 4.64, 4.89, and 4.83, respectively. Finally we use the FPEOS database to determine the points of maximum shock compression for all available binary mixtures. We identify mixtures that reach higher shock compression ratios than their end members. We discuss trends common to all mixtures in pressure-temperature and particle-shock velocity spaces. In the Supplemental Material, we provide all FPEOS tables as well as computer codes for interpolation, Hugoniot calculations, and plots of various thermodynamic functions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Transport of an intense proton beam from a cone-structured target through plastic foam with unique proton source modeling

Laser-accelerated proton beams are applicable to several research areas within high-energy density science, including warm dense matter generation, proton radiography, and inertial confinement fusion, which all involve transport of the beam through matter. Here, we report on experimental measurements of intense proton beam transport through plastic foam blocks. The intense proton beam was accelerated by the 10 ps, 700 $\textit{J}$ OMEGA EP laser irradiating a curved foil target, and focused by an attached hollow cone. The protons then entered the foam block of density 0.38 g/cm 3 and thickness 0.55 or 1.00 mm. At the rear of the foam block, a Cu layer revealed the cross section of the intense beam via proton- and hot electron-induced Cu-K α emission. Images of x-ray emission show a bright spot on the rear Cu film indicative of a forward-directed beam without major breakup. 2D fluid-PIC simulations of the transport were conducted using a unique multi-injection source model incorporating energy-dependent beam divergence. Along with postprocessed calculations of the Cu – $K_α$ emission profile, simulations showed that protons retain their ballistic transport through the foam and are able to heat the foam up to several keV in temperature. The total experimental emission profile for the 1.0 mm foam agrees qualitatively with the simulated profile, suggesting that the protons indeed retain their beamlike qualities.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Imposing correct jellium response is key to predict the density response by orbital-free DFT

Orbital-free density functional theory constitutes a computationally highly effective tool for modeling electronic structures of systems ranging from room-temperature materials to warm dense matter. Its accuracy critically depends on the employed kinetic energy (KE) density functional, which has to be supplied as an external input. In this work we consider several nonlocal and Laplacian-level KE functionals and use an external harmonic perturbation to compute the static density response at T = 0 K in the linear and beyond-linear response regimes. We test for the satisfaction of exact conditions in the limit of uniform densities and for how approximate KE functionals reproduce the density response of realistic materials (e.g., Al and Si) against the Kohn-Sham DFT reference, which employs the exact KE. The results illustrate that several functionals violate exact conditions in the uniform electron gas (UEG) limit. We find a strong correlation between the accuracy of the KE functionals in the UEG limit and in the strongly inhomogeneous case. This empirically demonstrates the importance of imposing the limit of UEG response for uniform densities and validates the use of the Lindhard function in the formulation of kernels for nonlocal functionals. This conclusion is substantiated by additional calculations for bulk aluminum (Al) with a face-centered cubic (fcc) lattice and silicon (Si) with an fcc lattice, body-centered cubic (bcc) lattice, and semiconducting crystal diamond state. The analysis of fcc Al, and fcc as well as bcc Si data follows closely the conclusions drawn for the UEG, allowing us to extend our conclusions to realistic systems that are subject to density inhomogeneities induced by ions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Electronic density response of warm dense matter

Matter at extreme temperatures and pressures—commonly known as warm dense matter (WDM)—is ubiquitous throughout our Universe and occurs in astrophysical objects such as giant planet interiors and brown dwarfs. Moreover, WDM is very important for technological applications such as inertial confinement fusion and is realized in the laboratory using different techniques. A particularly important property for the understanding of WDM is given by its electronic density response to an external perturbation. Such response properties are probed in x-ray Thomson scattering (XRTS) experiments and are central for the theoretical description of WDM. In this work, we give an overview of a number of recent developments in this field. To this end, we summarize the relevant theoretical background, covering the regime of linear response theory and nonlinear effects, the fully dynamic response and its static, time-independent limit, and the connection between density response properties and imaginary-time correlation functions (ITCF). In addition, we introduce the most important numerical simulation techniques, including path-integral Monte Carlo simulations and different thermal density functional theory (DFT) approaches. From a practical perspective, we present a variety of simulation results for different density response properties, covering the archetypal model of the uniform electron gas and realistic WDM systems such as hydrogen. Moreover, we show how the concept of ITCFs can be used to infer the temperature from XRTS measurements of arbitrary complex systems without the need for any models or approximations. Finally, we outline a strategy for future developments based on the close interplay between simulations and experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Creation and characterization of warm dense matter isochorically heated by an intense laser-driven proton beam to temperatures exceeding 100 eV

The warm dense matter (WDM) is an exotic state of matter encountered in inertial confinement implosions for fusion energy, as well as the interiors of giant planets like Jupiter, brown dwarfs, the atmospheres of white dwarfs, neutron star crusts, and newly discovered exo-planets. One efficient way to create WDM is to use protons accelerated by a high-intensity short-pulse laser to isochorically heat dense samples to WDM states. Despite its importance, direct temperature measurements within WDM targets are scarce. This study utilizes an intense proton beam generated by the kilojoule EP laser further focused and guided by a curved foil and cone structure to efficiently heat a thin copper sample. A high-resolution streaked spectrometer tuned to copper K α fluorescence lines provided bulk temperature measurements every ~2 ps, revealing temperatures exceeding 100 eV in under 50 ps. Particle-in-cell simulations of proton transport and energy deposition closely matched the observed heating dynamics, including transverse temperature gradients revealed by the broadening of K α lines.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Correlation function metrology for warm dense matter: Recent developments and practical guidelines

X-ray Thomson scattering (XRTS) has emerged as a valuable diagnostic for matter under extreme conditions, as it captures the intricate many-body physics of the probed sample. Recent advances, such as the model-free temperature diagnostic of Dornheim et al. [Nat. Commun. 13 , 7911 (2022)], have demonstrated how much information can be extracted directly within the imaginary-time formalism. However, since the imaginary-time formalism is a concept often difficult to grasp, we provide here a systematic overview of its theoretical foundations and explicitly demonstrate its practical applications to temperature inference, including relevant subtleties. Furthermore, we present recent developments that enable the determination of the absolute normalization, Rayleigh weight, and density from XRTS measurements without reliance on uncontrolled model assumptions. Finally, we outline a unified workflow that guides the extraction of these key observables, offering a practical framework for applying the method to interpret experimental measurements.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Estimating ionization states and continuum lowering from ab initio path integral Monte Carlo simulations for warm dense hydrogen

Warm dense matter (WDM) is an active field of research, with applications ranging from astrophysics to inertial confinement fusion. Ionization degree and continuum lowering are important quantities to understand how materials behave under these conditions, but can be difficult to diagnose since experimental campaigns are limited and often require model-dependent analysis. This is especially true for hydrogen, which has a comparably low scattering cross section, making high-quality data particularly difficult to obtain. Consequently, building equation of state tables often relies on simulations in combination with untested approximations to extract properties from experiments. Here, we investigate an approach for extracting the ionization potential depression and ionization degree—quantities which are otherwise not directly accessible from the physical model—from first-principles path integral Monte Carlo (PIMC) simulations utilizing a chemical model. In contrast to experimental measurements, where noise and nonequilibrium effects add to the uncertainty of the inferred parameters, PIMC simulations provide a clean signal with well-defined thermodynamic conditions. Comparisons against commonly used models show a qualitative agreement, but we find deviations primarily for the high-density and high-temperature cases. We also demonstrate the decreasing sensitivity of the dynamic structure factor with respect to both ionization and continuum lowering for increasing scattering angles in x-ray Thomson scattering experiments. Our work has important implications for the design of future experiments, but also offers qualitative understanding of structure factors and the imaginary-time correlation function obtained from first-principles quantum Monte Carlo simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗