Fluctuation Solution Theory Properties from Molecular Simulation

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

Fluctuation Solution Theory Properties from Molecular Simulation

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

Department of Chemical and Biochemical Engineering

Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research › peer-review

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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 language	English
Title of host publication	Fluctuation Theory of Solutions : Applications in Chemistry, Chemical Engineering and Biophysics
Editors	E. Matteoli, J.P. O’Connell, P. E. Smith
Number of pages	88
Publisher	CRC Press
Publication date	2013
Chapter	6
ISBN (Print)	978-1-43-989922-9
Publication status	Published - 2013

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Fluctuation Solution Theory Properties from Molecular Simulation. / Abildskov, Jens; Wedberg, R.; O’Connell, John P.
Fluctuation Theory of Solutions: Applications in Chemistry, Chemical Engineering and Biophysics. ed. / E. Matteoli; J.P. O’Connell; P. E. Smith. CRC Press, 2013.

Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research › peer-review

TY - CHAP

T1 - Fluctuation Solution Theory Properties from Molecular Simulation

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AU - Wedberg, R.

AU - O’Connell, John P.

PY - 2013

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N2 - 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 theseproblems. 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

AB - 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 theseproblems. 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

M3 - Book chapter

SN - 978-1-43-989922-9

BT - Fluctuation Theory of Solutions

A2 - Matteoli, E.

A2 - O’Connell, J.P.

A2 - Smith, P. E.

PB - CRC Press

ER -

Fluctuation Solution Theory Properties from Molecular Simulation

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