Simulating the vapour-liquid equilibria of large cyclic alkanes

Jun Seok Lee, Collin D. Wick, John M. Stubbs, J. Ilja Siepmann

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37 Scopus citations


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.

Original languageEnglish (US)
Pages (from-to)99-104
Number of pages6
JournalMolecular Physics
Issue number1
StatePublished - Jan 10 2005

Bibliographical note

Funding Information:
Financial support from the National Science Foundation (CTS-0138393), a Department of Energy Computational Science Graduate Fellowship (C. D. W.), a Frieda Martha Kunze Fellowship (J. M. S.), and a Graduate School Doctoral Dissertation Fellowship (J. M. S.) is gratefully acknowledged. Some of the computer resources were provided by the Minnesota Supercomputing Institute.


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