Molecular Thermodynamic Modeling of Fluctuation Solution Theory Properties

John P. O’Connell, Jens Abildskov

Research output: Chapter in Book/Report/Conference proceedingBook chapterResearchpeer-review

1207 Downloads (Pure)

Abstract

Fluctuation Solution Theory provides relationships between integrals of the molecular pair total and direct correlation functions and the pressure derivative of solution density, partial molar volumes, and composition derivatives of activity coefficients. For dense fluids, the integrals follow a relatively simple corresponding-states behavior even for complex systems, show welldefined relationships for infinite dilution properties in complex and near-critical systems, allow estimation of mixed-solvent solubilities of gases and pharmaceuticals, and can be expressed by simple perturbation models for densities and gas solubilities, including ionic liquids and complex mixtures such as coal liquids. The approach is especially useful in systems with strong nonidealities. This chapter describes successful application of such modeling to a wide variety of systems treated over several decades and suggests how to test Equation of State mixing rules.
Original languageEnglish
Title of host publicationFluctuation Theory of Solutions : Applications in Chemistry, Chemical Engineering and Biophysics
EditorsE. Matteoli, J.P. O’Connell, P. E. Smith
Number of pages92
PublisherCRC Press
Publication date2013
Chapter9
ISBN (Print)978-1-43-989922-9
Publication statusPublished - 2013

Cite this

O’Connell, J. P., & Abildskov, J. (2013). Molecular Thermodynamic Modeling of Fluctuation Solution Theory Properties. In E. Matteoli, J. P. O’Connell, & P. E. Smith (Eds.), Fluctuation Theory of Solutions: Applications in Chemistry, Chemical Engineering and Biophysics CRC Press.