Computer simulation investigation of the water-benzene interface in a broad range of thermodynamic states from ambient to supercritical conditions

Article Abstract:

The dependence of the properties of the water-benzene system on the thermodynamic conditions in a broad range of temperatures and pressures is studied using Monte Carlo simulations at twenty three different thermodynamic states, ranging from ambient to supercritical conditions. It is seen that the nearest water neighbors of the benzene molecules are located above and below the benzene ring.

Usage, Water, Thermodynamics, Monte Carlo method, Monte Carlo methods

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Anisotropic united atom model including the electrostatic interactions of benzene

Article Abstract:

The performance of a new anisotropic united atom (AUA) intermolecular potential of benzene accounting for the quadrupolar moment of this molecule is studied. The new model has provided a good representation of the liquid structure and shear viscosity variations with temperature.

Anisotropy, Viscosity, Gibbs' free energy, Mechanical properties

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Thermal diffusion forced Rayleigh scattering setup optimized for aqueous mixtures

Article Abstract:

The development of a thermal diffusion forced Rayleigh scattering (TDFRS) setup which could be used to study the thermal diffusion behavior in aqueous and organic mixtures is described.

Rayleigh scattering, Heat equation

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