Fluctuation Solution Theory Properties from Molecular Simulation

Jens Abildskov, R. Wedberg, John P. O’Connell

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Abstract

The thermodynamic properties obtained in the Fluctuation Solution Theory are based on spatial integrals of molecular TCFs between component pairs in the mixture. Molecular simulation, via either MD or MC calculations, can yield these correlation functions for model inter- and intramolecular potential functions. However, system-size limitations and statistical noise cause uncertainties in the functions at long range, and thus uncertainties or errors in the integrals. A number of methods such as truncation, distance shifting, long-range modeling, transforms, DCF matching, finite-size scaling and adaptive resolution, have been explored to overcome these
problems. This chapter reviews the issues and published work associated with using molecular simulation to obtain FST properties. The results suggest that molecular simulation should now be more fully utilized for obtaining quantitative FST thermodynamic properties of solutions
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 pages88
PublisherCRC Press
Publication date2013
Chapter6
ISBN (Print)978-1-43-989922-9
Publication statusPublished - 2013

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