화학공학소재연구정보센터
Industrial & Engineering Chemistry Research, Vol.55, No.46, 12123-12132, 2016
Transferable Anisotropic United-Atom Force Field Based on the Mie Potential for Phase Equilibria: Aldehydes, Ketones, and Small Cyclic Alkanes
The Transferable Anisotropic Mie potential (TAMie) is extended to ketones, aldehyhdes, and small cyclic alkanes. Parameters defining the Mie pair potential, representing van der Waals interactions, as well as partial point charges were treated as adjustable. These adjustable parameters were identified by minimizing deviation of calculated vapor pressure data and liquid density data to experimental data. The optimization procedure was supported by an analytic equation of state, according to Hemmen and Gross [J. Phys. Chem. B, 2015, 119, 11695-11707]. The optimal point charges for aldehydes and ketones were found by varying them along a predefined grid of values. Results for phase equilibria of pure substances show good agreement with experimental data. The absolute average deviations for aldehydes and ketones in the reduced temperature range T-R = T/T-exp(crit) = 0.55-0.96 are lower than 3.4%. For cydohexane and cyclopentane the deviations are 0.6%.