Free energies and phase equilibria of chain molecules

Berend Smit, Sami Karaborni, J. Ilja Siepmann

Research output: Contribution to journalArticlepeer-review

4 Scopus citations


In this Article, a review is presented of recent developments in Monte Carlo simulations of chain molecules. The Rosenbluth chain insertion technique is used to calculate the free energy of the chain molecules. Furthermore, this insertion method is used to generate biased Monte Carlo moves. It is shown that this bias can be removed by adjusting the acceptance rules such that configurations are generated with their correct Boltzmann weight. This configurational‐bias Monte Carlo method can be combined with the Gibbs‐ensemble technique which results in an efficient method to simulate phase equilibria of chain molecules.

Original languageEnglish (US)
Pages (from-to)343-354
Number of pages12
JournalMacromolecular Symposia
Issue number1
StatePublished - Apr 1994
Externally publishedYes


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