ENGINEERING MOLECULAR MODELS: EFFICIENT PARAMETERIZATION PROCEDURE AND CYCLOHEXANOL AS CASE STUDY

摘要

Molecular models for applications in engineering were parameterized using a strategy based on quantum mechanical (QM) ab initio calculations and thermodynamic data. A new procedure for adjusting such molecular models to thermodynamic data via reduced units is introduced. As a case study, it was applied for developing a new molecular model of cyclohexanol. Compared to experimental data, the resulting molecular model for cyclohexanol showed mean unsigned errors of 0.2% in saturated liquid density and 3% in vapor pressure over the whole temperature range from triple point to critical point. The model was used to predict the second virial coefficient and the transport properties, the average deviations from experimental data were 0.1 1/mol and 25%, respectively.