Thermophysical properties of warm dense hydrogen using quantum molecular dynamics simulations

By B. Holst, Ronald Redmer, M. Desjarlais. 2007

184 citations recorded by the source corpus.

We study the thermophysical properties of warm dense hydrogen by using quantum molecular dynamics simulations. Results are presented for the pair distribution functions, the equation of state, and the Hugoniot curve. From the dynamic conductivity, we derive the dc electrical conductivity and the reflectivity. We compare with available experimental data and predictions of the chemical picture. In particular, we discuss the nonmetal-to-metal transition, which occurs at about 40 GPa in the dense fluid.

Subfields: Atomic and Molecular Physics, and Optics, Geophysics

View Paper: https://www.semanticscholar.org/paper/7c618187f1001cd0757396b01b2ce9ba3cd7e3cb

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In Atomic and Molecular Physics, and Optics

In Geophysics

Citations in the corpus

The phase diagram of water and the magnetic fields of Uranus and Neptune (2011, methodology): “Especially , the high-pressure EOS data for hydrogen (Holst et al., 2008), helium (Kietzmann et al., 2007), hydrogen–helium mixtures (Lorenzen et al., 2009), and water (French et al., 2009) as the representative of ices were derived from extensive finite-temperature density functional theory…”
A New Equation of State for Dense Hydrogen–Helium Mixtures (2019, methodology): “The hydrogen QMD calculations in the intermediate density regime (see above) are based on Caillabet et al. (2011), which gather QMD simulations by Holst et al. (2008), coupled electron-ion Monte Carlo (CEIMC) calculations by Morales et al. (2010a), and PIMC calculations by Militzer & Ceperley…”
Ab Initio Equation of State Data for Hydrogen, Helium, and Water and the Internal Structure of Jupiter (2007, methodology): “…study ab initio EOS data derived from extensive quantum molecular dynamics (QMD) simulations for the most abundant planetary materials hydrogen (Holst et al. 2008), helium (Kietzmann et al. 2007), and water (French et al. 2008) and study the impact of these data on models of Jupiter within the…”
AB INITIO EQUATIONS OF STATE FOR HYDROGEN (H-REOS.3) AND HELIUM (He-REOS.3) AND THEIR IMPLICATIONS FOR THE INTERIOR OF BROWN DWARFS (2014, methodology): “For the simulations we chose 256 atoms and the Baldereschi mean value point (Baldereschi 1973) which proved to yield well converged results (Holst et al. 2008; Lorenzen et al. 2010).”
The Properties of Hydrogen and Helium Under Extreme Conditions (2011, methodology): “…first-principles simulation methods have been used extensively to study the optical and transport properties of hydrogen at high pressure, particularly in the liquid state, (Collins et al., 1998c, 2001b; Holst et al., 2011, 2008; Lambert et al., 2011; Lin et al., 2009; Pfaffenzeller et al., 1995).”
JUPITER MODELS WITH IMPROVED AB INITIO HYDROGEN EQUATION OF STATE (H-REOS.2) (2011, methodology): “First, due to the enormous increase in computing power we were able to perform the simulations with 256 particles in a box compared to 64 particles (Holst et al. 2008).”
AB INITIO SIMULATIONS FOR MATERIAL PROPERTIES ALONG THE JUPITER ADIABAT (2012, methodology): “…has been investigated using ab initio simulations (see, e.g., Desjarlais 2003; Militzer 2006, 2009; Vorberger et al. 2007; Kietzmann et al. 2007; Holst et al. 2008, 2011; Stixrude & Jeanloz 2008; Lorenzen et al. 2009, 2010, 2011; Morales et al. 2009, 2010; Caillabet et al. 2011; Hamel et al.…”