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Understanding the behavior of molecular systems under pressure is a fundamental problem in condensed matter physics. In the case of nitrogen, the determination of the phase diagram and in particular of the melting line, are largely open…
Cubic gauche polynitrogen (cg-N) is an attractive high-energy density material. However, high-pressure synthesized cg-N will decompose at low-pressure and cannot exist at ambient conditions. Here, the stabilities of cg-N surfaces with and…
Sub-Neptune exoplanets are commonly hypothesized to consist of a silicate-rich magma ocean topped by a hydrogen-rich atmosphere. Previous work studying the outgassing of silicate material has demonstrated that such atmosphere-interior…
We have studied the pressure and temperature dependence of solubility of nitrogen in methane and ethane using vapor-liquid equilibrium simulations of binary mixtures of nitrogen in methane and ethane for a range of pressures between 1.5 atm…
The atmospheres of super-Earths and sub-Neptunes can be strongly modified by chemical exchange with their molten interiors during long-lived magma ocean phases. Interpreting atmospheric observations requires fast models that…
We present computer simulations of a simple bead-spring model for polymer melts with intramolecular barriers. By systematically tuning the strength of the barriers, we investigate their role on the glass transition. Dynamic observables are…
The dissociative chemisorption of molecular nitrogen on clean lanthanide surfaces at ambient temperature and low pressure is explored. In-situ conductance measurements track the conversion from the lanthanide metals to the insulating…
Controllable gas adsorption is critical for both scientific and industrial fields, and high-capacity adsorption of gases on solid surfaces provides a significant promise due to its high-safety and low-energy consumption. However, the…
Molecular oxygen has been the subject of many observational searches as chemical models predicted it to be a reservoir of oxygen. Although it has been detected in two regions of the interstellar medium, its rarity is a challenge for…
Carbon is an essential element for the existence and evolution of life on Earth. Its abundance in Earth's crust and mantle (the Bulk Silicate Earth, BSE) is surprisingly high given that carbon is strongly siderophile (metal-loving) at low…
Equilibrium properties of hydrogen-helium mixtures under conditions similar to the interior of giant gas planets are studied by means of first principle density functional molecular dynamics simulations. We investigate the molecular and…
We construct models for strongly-magnetized neutron star atmospheres composed of mid-Z elements (carbon, oxygen and neon) with magnetic fields B=10^{12}-10^{13} G and effective temperatures Teff=(1-5)*10^6 K; this is done by first…
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…
Gas hydrates are potential candidates in future energy sources while simultaneously providing structures with extensive applications in carbon capture and storage, gas transport, and important separation processes. Prior research in the…
Equilibrium properties of dilute binary fluid mixtures are studied in two-phase states on the basis of a Helmholtz free energy including the gradient free energy. The solute partitioning between gas and liquid (Henry's law) and the surface…
With increasing interest in the use of glassy carbon (GC) for a wide variety of application areas, the need for developing fundamental understanding of its mechanical properties has come to the forefront. Further, recent theoretical and…
The interest of oil industry in increasing heavy oil production has promoted the use of enhanced oil recovery techniques such as $CO_{2}$ injection, which produce a decrease of oil viscosity and displacement of heavy oil from reservoir to…
We use stripped-down versions of three semi-analytic galaxy formation models to study the influence of different assumptions about gas cooling and galaxy mergers. By running the three models on identical sets of merger trees extracted from…
The surface tension, the adsorption, and the depletion thickness of polymers close to a single nonadsorbing colloidal sphere are computed by means of Monte Carlo simulations. We consider polymers under good-solvent conditions and in the…
We analyze the chemical composition of the central star of the planetary nebula NGC 6543 based upon a detailed NLTE model of its stellar wind. The logarithmic abundances by number are H=12.00, He=11.00, C=9.03, N=8.36, O=9.02, Si=8.19,…