Intramolecular Association within the SAFT Framework
Publication: Research - peer-review › Journal article – Annual report year: 2011
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 language | English |
|---|---|
| Journal | Molecular Physics |
| Publication date | 2011 |
| Volume | 109 |
| Journal number | 12 |
| Pages | 1759-1769 |
| ISSN | 0026-8976 |
| DOIs | |
| State | Published |
| Citations | Web of Science® Times Cited: 4 |
|---|
Keywords
- SAFT, Intramolecular association
ID: 5846884