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We report the discovery of a new molecular phase of carbon dioxide at high-pressure and high-temperature. Using x-ray diffraction, we identify this phase as the theoretically predicted high-temperature Cmca phase [Bonev et al., Phys. Rev.…
A new classical interaction potential for water simulations is presented. Water is modeled as a fully dissociable set of atoms with a point dipole, determined self-consistently, on every oxygen atom. The oxygen polarizability is not fixed…
A broad variety of liquids conform to density scaling: relaxation times expressed as a function of the ratio of temperature to density, the latter raised to a material constant {\gamma}. For atomic liquids interacting only through simple…
Stars form within molecular clouds, so characterizing the physical states of molecular clouds is key in understanding the process of star formation. Cloud structure and stability is frequently assessed using metrics including the virial…
The liquid-gas transition of an electroneutral mixture of oppositely charged colloids, studied by Monte Carlo simulations, is found in the low temperature -- low density region. The critical temperature shows a non-monotonous behavior as a…
A new model for the electrical conductivity of dense plasmas with a mixture of ion species, containing no adjustable parameters, is presented. The model takes the temperature, mass density and relative abundances of the species as input. It…
The hydrodynamic equations of an ideal fluid formed by a dilute quantum gas in a parabolic trapping potential are studied analytically and numerically. Due to the appearance of internal modes in the fluid stratified by the trapping…
A realistic description of partially-ionized matter in extreme thermodynamic states is critical to model the interior and evolution of the multiplicity of high-density astrophysical objects. Current predictions of its essential property,…
We study conditions under which carbon clusters of different sizes form and stabilize. {We describe an approach to equilibrium by simulating tenuous carbon gas dynamics to long times.} First, we use reactive molecular dynamics simulations…
Equilibrium properties of infinite relativistic hadron matter are investigated using the Ultrarelativistic Quantum Molecular Dynamics (UrQMD) model. The simulations are performed in a box with periodic boundary conditions. Equilibration…
We derived a new formula for calculating the moist adiabatic temperature profile of an atmosphere consisting of ideal gases with multiple condensing species. This expression unifies various formulas published in the literature and can be…
Understanding thermodynamics in liquids at the atomic level is challenging because of strong atomic interactions and lack of symmetry. Recent prior theoretical works have focused on describing heat capacity of liquids in terms of…
We describe recent developments in the hybrid atomistic/continuum modelling of dense fluids. We discuss the general implementation of mass, momentum and energy transfers between a region described by molecular dynamics and the neighbouring…
We study the statistical properties of a gas of interacting bosons trapped in a box potential in two and three dimensions. Our primary focus is the characteristic temperature $\tchar$, i.e. the temperature at which the fluctuations of the…
A series of recent studies has placed the best estimates of the photospheric abundances of carbon and oxygen at log epsilon = 8.39 and 8.66, respectively. These values are ~ 40 % lower than earlier estimates. A coalition of corrections due…
Measurements of ions in atmospheric air are used to investigate atmospheric electricity and particulate pollution. Commonly studied ion parameters are (1) air conductivity, related to the total ion number concentration, and (2) the ion…
We investigate the behavior of energy fluctuations in several models of granular gases maintained in a non-equilibrium steady state. In the case of a gas heated from a boundary, the inhomogeneities of the system play a predominant role.…
At the Institute for Thermodynamics and Thermal Process Engineering (ITT) about 100 molecular models for pure substances have been developed so far. These models reproduce vapor pressure, saturated liquid density, and enthalpy of…
Commercially available gases contain residual impurities leading to a background oxygen partial pressure of typically several 10^{-6} bar, independent of temperature. This oxygen partial pressure is inappropriate for the growth of some…
In this paper, some equations are derived to describe the out-of-equilibrium thermodynamics of colloidal suspensions. These results are obtained assuming that the properties of the colloids essentially come from their surfaces which are…