Calculation of the chemical potential of chain molecules using the staged particle deletion scheme

Georgios C. Boulougouris, Ioannis Economou, Doros N. Theodorou

Research output: Contribution to journalArticle

36 Citations (Scopus)

Abstract

The staged particle deletion method for calculation of excess chemical potential was generalized rigorously for the case of chain molecules. Simulation results presented for tangent dimers and for ethane reveal that SPD is considerably more efficient than Widom insertion.

Original languageEnglish
Pages (from-to)8231-8237
Number of pages7
JournalJournal of Chemical Physics
Volume115
Issue number17
DOIs
Publication statusPublished - 1 Nov 2001
Externally publishedYes

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ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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