A Discrete Modeling Approach for Excess Gibbs-energy Models Combined with Molecular Sampling

In this work, a modeling approach using the discrete states of molecules in an
equilibrium lattice is introduced. The discrete states are considered in terms of
probabilities to describe condensed phase mixtures. The molecules themselves are modeled with a dice-like geometry, providing the opportunity for up to six different energetic interaction sites per molecule. A link to real molecules is created by combining the model with a molecular sampling algorithm which determines the energetic interaction parameters for molecule clusters through a force field model. The comparison of model results with experimental data for the systems acetone – methanol and acetone – n-heptane shows that the deviations are comparable in magnitude to those of the UNIFAC model.