Intramolecular Association within the SAFT Framework

Ane Søgaard Avlund, Georgios Kontogeorgis, Walter G. Chapman

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

A general theory for modelling intramolecular association within the SAFT framework is proposed. Sear and Jackson [Phys. Rev. E. 50 (1), 386 (1994)] and Ghonasgi and Chapman [J. Chem. Phys. 102 (6), 2585 (1995)] have previously extended SAFT to include intramolecular association for chains with two sites. We show that the resulting equations from the two approaches are equivalent, and use their work as a basis for developing a new general theory. The approach used by Ghonasgi and Chapman is based on mass balances and an infinite dilution result and provides the equations needed to determine the contribution to the Helmholtz free energy from association (inter- as well as intramolecularly) at equilibrium. Sear and Jackson rederived the contribution to the Helmholtz free energy from association from the theory by Wertheim [J. Stat. Phys. 42 (3–4), 459 (1986)] with inclusion of intramolecular association, and using this approach we obtain an expression for the Helmholtz free energy that is valid also at non-equilibrium states (with respect to hydrogen bonds), which is very useful when calculating derivatives.
Original languageEnglish
JournalMolecular Physics
Volume109
Issue number12
Pages (from-to)1759-1769
ISSN0026-8976
DOIs
Publication statusPublished - 2011

Keywords

  • SAFT
  • Intramolecular association

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