Related papers: A Denser Hydrogen Inferred from First-Principles S…
The traditional view that the physical properties of a simple liquid are determined primarily by its repulsive forces was recently challenged by Berthier and Tarjus, who showed that in some cases ignoring the attractions leads to large…
While conventional interior models for Jupiter and Saturn are based on the simplistic assumption of a solid core surrounded by a homogeneous gaseous envelope, we derive new models with an inhomogeneous distribution of heavy elements, i.e. a…
The crystal structure of high-pressure solid hydrogen remains a fundamental open problem. Although the research frontier has mostly shifted toward ultra-high pressure phases above 400 GPa, we show that even the broken symmetry phase…
Density functional calculations of electronic structure, total energy, structural distortions, and magnetism for hydrogenated single-layer, bilayer, and multi-layer graphene are performed. It is found that hydrogen-induced magnetism can…
In an atmosphere, a cloud condensation region is characterized by a strong vertical gradient in the abundance of the related condensing species. On Earth, the ensuing gradient of mean molecular weight has relatively few dynamical…
Large-scale storage technologies are crucial to balance consumption and intermittent production of renewable energy systems. One of these technologies can be developed by converting the excess energy into compressed air or hydrogen, i.e.,…
Phase separation between hydrogen and helium at high pressures and temperatures leads to the rainout of helium in the deep interiors of Jupiter and Saturn. This process, also known as "helium rain", affects their long-term evolution.…
We present results and discuss methods for computing the melting temperature of dense molecular hydrogen using a machine learned model trained on quantum Monte Carlo data. In this newly trained model, we emphasize the importance of accurate…
This dissertation is founded on the central notion that structural correlations in dense fluids, such as dense gases, liquids, and glasses, are directly related to fundamental interatomic forces. This relationship was identified early in…
The Galileo probe showed that Jupiter's atmosphere is severely depleted in neon compared to protosolar values. We show, via ab initio simulations of the partitioning of neon between hydrogen and helium phases, that the observed depletion…
In this work, we compare various models for describing the phase transition of the fluid hydrogen into a conducting state, including both chemical models of plasma and first-principle simulations within the framework of the density…
Monte Carlo simulations are presented for a coarse-grained model of real quadrupolar fluids. Molecules are represented by particles interacting with Lennard-Jones forces plus the thermally averaged quadrupole-quadrupole interaction. The…
Structural behavior and equation of state of atomic and molecular crystal phases of dense hydrogen at pressures up to 3.5 TPa are systematically investigated with density functional theory. The results indicate that the Vinet EOS model that…
The properties of dense granular systems are analyzed from a hydrodynamical point of view, based on conservation laws for the particle number density and linear momentum. We discuss averaging problems associated with the nature of such…
First-principles simulations have played a crucial role in deepening our understanding of the thermodynamic properties of water, and machine learning potentials (MLPs) trained on these first-principles data widen the range of accessible…
The location of the hydrogen-helium (H/He) immiscibility boundary controls whether and where helium rain occurs in giant planets, yet it remains uncertain because high-pressure experiments are challenging and ab initio simulations are…
Hydrodynamic simulations have become irreplaceable in modern cosmology for exploring complex systems and making predictions to steer future observations. In Chapter 1, we begin with a philosophical discussion on the role of simulations in…
Pore-scale simulations accurately describe transport properties of fluids in the subsurface. These simulations enhance our understanding of applications such as assessing hydrogen storage efficiency and forecasting CO$_2$ sequestration…
The amount and distribution of heavy elements in Jupiter gives indications on the process of its formation and evolution. Core mass and metallicity predictions however depend on the equations of state used, and on model assumptions. We…
As a first step toward a multi-phase equation of state for dense water, we develop a temperature-dependent equation of state for dense water covering the liquid and plasma regimes and extending to the super-ionic and gas regimes. This…