Engineering Molecular Models: Efficient Parameterization Procedure and Cyclohexanol as Case Study

Abstract

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 l/mol and 25%, respectively.

Keywords:

• Cyclohexanol
• Molecular modeling
• Parameterization strategy
• Transport properties
• Vapor-liquid equilibrium

ACKNOWLEDGMENT

The authors gratefully acknowledge financial support by Deutsche Forschungsgemeinschaft, Priority Program 1155 “Molecular Modeling and Simulation in Process Engineering.” The presented research was conducted under the auspices of the Boltzmann-Zuse Society of Computational Molecular Engineering (BZS). The simulations were performed on the national super computer NEC SX-8 at the High Performance Computing Center Stuttgart (HLRS) under the grant MMHBF and on the HP XC4000 supercomputer at the Steinbuch Center for Computing under the grant LAMO.