Simulating the vapour–liquid equilibria of large cyclic alkanes

Jun-Seok Lee, Collin D. Wick, John M. Stubbs, J. Ilja Siepmann *
2005 Molecular Physics  
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.
doi:10.1080/00268970412331303341 fatcat:yfrfyxg7tbghxegsahzfouusne