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.

Autorentext

Sinan Üçyi itler was born on 12.10.1978 in Istanbul, Turkey. After earning his B.Sc. degree in Chemical Engineering in Böaziçi Universtiy, Turkey, he has completed his M.Sc in Chemical Engineering in a joint project between University of Akron, Koç University and Böaziçi Universtiy. Currently, he works in Turkish Petroleum Refinery.