Community Research and Development Information Service - CORDIS

Applied statistical mechanics of fluid systems

The research carried out within this project can be divided into two parts:

Modelling Equations of State Simulating Polar Fluid Mixtures

A Gibbs' ensemble Monte Carlo program has been developed and tested, which allows direct computation of densities and compositions of coexisting phasesin fluid mixtures. The program has been used to study the phase behaviour of pure methanol and methanol-methane mixtures. In addition Monte Carlo andmolecular dynamics studies have been carried out of methanol, methanol/ water microdroplets, alkanol/alkane and alkanol/tetra mixtures.

The modelling of thermodynamic and phase behaviour of mixtures of associating fluids using the equation of state (EOS) approach based on thegroup-contribution methods was conducted. The method has been extended to include polar and associating groups. Several methods have been used andcompared, representing the basic alternative approaches to describe phase equilibria in associating systems.

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Universiteit van Amsterdam
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