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Using quantum molecular dynamic simulations, we have studied the thermophysical properties of warm dense carbon monoxide under extreme conditions. The principal Hugoniot, which is derived from the equation of state, shows excellent…
Fluid phase equilibria involving nano-dispersed phases, where at least one of the coexisting phases is confined to a small volume, are investigated by molecular dynamics simulation. Complementing previous studies on nanoscopic droplets,…
An overview is presented of the various phases predicted to occur when gases are absorbed within a bundle of carbon nanotubes. The behavior may be characterized by an effective dimensionality, which depends on the species and the…
The predictions of a class of phenomenological trap models of supercooled liquids are tested via computer simulation of a model glass-forming liquid. It is found that a model with a Gaussian distribution of trap energies provides a good…
A major challenge for molecular modeling consists in optimizing the unlike interaction potentials. In many cases, combination rules are generally suboptimal when accurate predictions of properties like the mixture vapor pressure are needed.…
Ionization is a problematic quantity in that it does not have a well-defined thermodynamic definition, yet it is a key parameter within plasma modelling. One still therefore aims to find a consistent and unambiguous definition for the…
We present general calculations allowing to express the thermodynamical coefficients and thermophysical properties (compressibility, thermal coefficients and heat capacities) of a material composed of a mixture of two constituents or…
The equilibrium and fluctuations of an ideal gas in a rigid container are studied by every student of statistical mechanics. Here we study the less well-known case when the box is floating freely; in particular we determine the fluctuations…
Hydrogenated amorphous carbon (a-C:H) has been proposed as one of the carbonaceous solids detected in the interstellar medium. Energetic processing of the a-C:H particles leads to the dissociation of the C-H bonds and the formation of…
In this paper, we address the well-posedness of an evaporation model for a spherical liquid droplet taking into account the convective impact of an air flow in the ambient gas phase. From a mathematical perspective, we are dealing with a…
Like any fluid heated from below, the atmosphere is subject to vertical instability which triggers convection. Convection occurs on small time and space scales, which makes it a challenging feature to include in climate models. Usually…
The thermodynamics of an ideal gas enclosed in a box of volume a1 x a2 x a3 at temperature T is considered. The canonical partition function of the system is expressed in terms of complete elliptic integrals of the first kind, whose…
A scattering model is developed for ultracold molecular collisions, which allows inelastic processes, chemical reactions, and complex formation to be treated in a unified way. All these scattering processes and various combinations of them…
Intrinsic discrete nature in thermodynamic properties of Fermi gases appears under strongly confined and degenerate conditions. For a rectangular confinement domain, thermodynamic properties of an ideal Fermi gas are expressed in their…
A novel system containing nanoporous materials and carbonate ions is proposed, which is capable to capture CO2 from ambient air simply by controlling the amount of water (humidity) in the system. The system absorbs CO2 from the air when the…
Conventional approaches to the capture of CO_2 by metal-organic frameworks focus on equilibrium conditions, and frameworks that contain little CO_2 in equilibrium are often rejected as carbon-capture materials. Here we use a statistical…
We discuss the status of thermal model descriptions of particle ratios in central nucleus-nucleus collisions at ultra-relativistic energy. An alternative to the ``Cleymans-Redlich'' interpretation of the freeze-out trajectory is given in…
Condensible substances are nearly ubiquitous in planetary atmospheres. For the most familiar case-water vapor in Earth's present climate-the condensible gas is dilute, in the sense that its concentration is everywhere small relative to the…
We have designed and constructed an experimental system to study gas bubble growth in slightly supersatu- rated liquids. This is achieved by working with carbon dioxide dissolved in water, pressurized at a maximum of 1 MPa and applying a…
Any interface boundary in an equilibrium system of Coulomb particles is accompanied by the existence of a finite difference in the average electrostatic potential through this boundary. The discussed interface potential drop is a…