[74] Simulating the vapour-liquid equilibria of large cyclic alkanes

J.-S. Lee, C.D. Wick, J.M. Stubbs, and J.I. Siepmann

Mol. Phys. 103, 99-104 (2005)

Publication Abstract

Self-adapting fixed endpoint configurational-bias Monte Carlo simulations in the Gibbs ensemble were carried out to determine the vapour–liquid coexistence curves of cyclic alkanes from c-pentane to c-octadecane. In general, the critical temperatures and densities of the cyclic alkanes are substantially higher than those of their linear counterparts. Furthermore, the simulation data point to a maximum in the critical density for cyclic alkanes with about eight carbon atoms as also observed for the linear alkanes.

Simulating the vapour-liquid equilibria of large cyclic alkanes