Related papers: Comment on "An optimized potential for carbon diox…
A molecular model for carbon dioxide is assessed regarding vapor-liquid quilibrium properties.Large deviations, being above 15 %, are found for vapor pressure and saturated vapor density in the entire temperature range.
We present a theoretical study of solid carbon dioxide up to 50GPa and 1500K using first-principles calculations. In this pressure-temperature range, interpretations of recent experiments have suggested the existence of CO2 phases which are…
We investigate the empirical data for the vapor pressure (154$ \leq$$T$$\leq$196 K) and heat capacity (15.52$ \leq$$T$$\leq$189.78 K) of the solid carbon dioxide. The approach is both theoretical and numerical, using a computer algebra…
Accurate prediction of a gas solubility in a liquid is crucial in many areas of chemistry, and a detailed understanding of the molecular mechanism of the gas solvation continues to be an active area of research. Here, we extend the idea of…
Quantum molecular dynamic simulations are introduced to study the dynamical, electrical, and optical properties of carbon dioxide under dynamic compressions. The principal Hugoniot derived from the calculated equation of states is…
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…
Physical peculiarities of water vapor condensation under conditions of hydrostatic equilibrium are considered. The power of stationary dynamic air fluxes and the vertical temperature distribution caused by condensation on large horizontal…
We examine several different simplified approaches for modelling the chemistry of CO in three-dimensional numerical simulations of turbulent molecular clouds. We compare the different models both by looking at the behaviour of integrated…
Although carbon monoxide (CO) is an abundant molecule and may have great importance for planetary interiors, measurements of its properties are difficult due to its extreme volatility. We calculate the equation of state for CO over a range…
The vapor-liquid equilibrium (VLE) of the Mie potential, where the dispersive exponent is constant (m = 6) while the repulsive exponent n is varied between 9 and 48, is systematically investigated by molecular simulation. For systems with…
An optimized molecular model for ammonia, which is based on a previous work of Kristoef et al., Mol. Phys. 97 (1999) 1129--1137, is presented. Improvements are achieved by including data on geometry and electrostatics from quantum…
Equation of state for partially ionized carbon at temperatures T > ~ 10^5 K is calculated in a wide range of densities, using the method of free energy minimization in the framework of the chemical picture of plasmas. The free energy model…
The chemical potential of adsorbed or confined fluids provides insight into their unique thermodynamic properties and determines adsorption isotherms. However, it is often difficult to compute this quantity from atomistic simulations using…
A number of simple pair interaction potentials of the carbon dioxide molecule are investigated and found to underestimate the magnitude of the second virial coefficient in the temperature interval 220 K to 448 K by up to 20%. Also the third…
The shear viscosity of liquid cobalt at the pressure $p=1.5$~bar and at the temperatures corresponding to equilibrium liquid and supercooled liquid states is measured experimentally and evaluated by means of molecular dynamics simulations.…
Droplet vaporization has a great impact on combustion of liquid fuels and might greatly affects the engine performance. Physical understanding and theoretical interpretation of the droplet vaporization behavior are decisive to constitute…
We investigate the effect of pressure, temperature and acidity on the composition of water-rich carbon-bearing fluids at thermodynamic conditions that correspond to the Earth's deep Crust and Upper Mantle. Our first-principles molecular…
The present manuscript gives a theoretical description of the first-order phase transition in a cell fluid model with a modified Morse potential and additional repulsive interaction. In the framework of the grand canonical ensemble, the…
Indoor air quality in schools and classrooms is paramount for the health and well-being of pupils and staff. CO2 monitors offer a cost-effective way to assess and manage ventilation provision. However, often only a single point measurement…
Present experiments with Bose condensed gases can be largely described by a semi-ideal two-gas model. In this model, the condensate is influenced only by the mean-field repulsion among condensed atoms, while the thermal cloud is considered…