Effect of surface area parameters on the vapor–liquid equilibrium calculations using a lattice fluid equation of state with hydrogen bonding

Abstract

Vapor–liquid equilibrium calculations at ambient and elevated pressures were performed using the lattice fluid equation of state with hydrogen bonding (NLF-HB EoS) proposed by You et al. [7,8] and Lee et al. [17]. Vapor–liquid equilibrium calculations composed of typical pure components were compared with electronic experimental database (Dortmund Data Bank). Special attention has been paid to the correction of surface area parameters. Bulkiness factors can be used to modify theoretical surface area parameters for molecules with nonlinear shapes. Empirical bulkiness factors were obtained from liquid density data and VLE data sets with n-hexane chosen as a reference component. Using empirical bulkiness factors, overall prediction performances without binary interaction parameters have been significantly improved. It is shown that the NLF-HB EoS have comparable prediction capability with UNIQUAC method or Peng–Robinson Equation of State only with pure component parameters and component-type-dependent hydrogen-bonding energy parameters for most systems considered in this study.