Related papers: A Denser Hydrogen Inferred from First-Principles S…
Knowing the composition of Jupiter's atmosphere is crucial for constraining Jupiter's bulk metallicity and formation history. Yet, constraining Jupiter's atmospheric water abundance is challenging due to its potential non-uniform…
In this work, we combine Density Functional Theory data with a Thermodynamic and a kinetic model to determine the total concentration of hydrogen implanted in the sub-surface of tungsten exposed to a hydrogen flux. The sub-surface hydrogen…
A full-dimensional molecular model of water, HBB2-pol, derived entirely from first principles, is introduced and employed in computer simulations ranging from the dimer to the liquid. HBB2-pol provides excellent agreement with the measured…
A giant planet embedded in a protoplanetary disk creates a gap. This process is important for both theory and observations. Using results of a survey for a wide parameter range with two-dimensional hydrodynamic simulations, we constructed…
We present novel first-principle fermionic path integral Monte Carlo (PIMC) simulation results for a dense partially ionized hydrogen (deuterium) plasma, for temperatures in the range $15,000$K $\leq T \leq 400,000$K and densities $7 \cdot…
The core accretion model for giant planet formation suggests a two layer picture for the initial structure of Jovian planets, with heavy elements in a dense core and a thick H-He envelope. Late planetesimal accretion and core erosion could…
Structural, dynamical, bonding, and electronic properties of water molecules around a soluted methane molecule are studied from first principles. The results are compatible with experiments and qualitatively support the conclusions of…
It has been suggested that hydrogen may metallise at lower pressures if it is ``precompressed''. Here we introduce a search strategy for predicting high-pressure structures and apply it to silane using first-principles electronic structure…
A recent paper by Zaghoo et al. presents optical data at high-pressure and high-temperature and interprets the data as evidence for a first-order phase transition to metallic hydrogen during heating. Here we argue that the presented data…
Simulations of Jupiter's formation are presented that incorporate mixing of H-He with denser material entering the planet as solids. Heavy compounds and gas mix substantially when the planet becomes roughly as massive as Earth, because…
We report an ab-initio simulation of liquid Indium in a wide range of pressures and temperatures. We calculate equation of state, thermal expansion and compressibility coefficients. The structure of the system is analyzed by radial…
The microscopic understanding of the dramatic increase in viscosity of liquids when cooled towards the glass transition is a major unresolved issue in condensed matter physics. Here, we use machine learning methods to accelerate molecular…
A lubrication model describes the dynamics of a thin layer of fluid spreading over a solid substrate. But to make forecasts we need to supply correct initial conditions to the model. Remarkably, the initial fluid thickness is not the…
Path integral Monte Carlo simulations are applied to study dense atomic hydrogen in the regime where the protons form a Wigner crystal. The interaction of the protons with the degenerate electron gas is modeled by Thomas-Fermi screening,…
This work uses density functional molecular dynamics simulations of fluid helium at high pressure to examine how shock wave experiments with precompressed samples can help characterizing the interior of giant planets. In particular, we…
We present the results of Car-Parrinello (CP) simulations of water at ambient conditions and under pressure, using a rigid molecule approximation. Throughout our calculations, water molecules were maintained at a fixed intramolecular…
Using ab initio molecular dynamics simulations, we calculate the physical properties of MgO at conditions extending from the ones encountered in the Earth mantle up to the ones anticipated in giant planet interiors such as Jupiter. We pay…
With a series of numerical simulations, we analyze the thermo-hydrodynamical evolution of circumstellar disks containing Jupiter-size protoplanets. In the framework of the two-dimensional approximation, we consider an energy equation that…
Dense suspensions of particles dispersed in liquids are central to industrial and geophysical processes and serve as model systems for out-of-equilibrium soft matter. At high particle concentrations, they exhibit stress-dependent rheology,…
Using two first-principles computer simulation techniques, path integral Monte-Carlo and density functional theory molecular dynamics, we derive the equation of state of magnesium in the regime of warm dense matter, with densities ranging…