Global Optimization of Transferable Molecular Step Potentials

Thermodynamic properties of organic compounds can be estimated using the intermolecular forces between the building blocks. The building blocks for hydrocarbons and oxygenated compounds are grouped in a similar manner to UNIFAC and intermolecular potentials of these sites are optimized to minimize the error in vapor pressure estimation for a wide range of dataset. Different models for force field and optimization algorithms are compared using information criteria and the results for intermolecular potentials are tabulated for the most promising force models.... Mehr