Thermodynamic Models from Fluctuation Solution Theory Analysis of Molecular Simulations

Steen Christensen, Günther H.j. Peters, Flemming Yssing Hansen, Jens Abildskov

Research output: Contribution to journalConference articleResearchpeer-review

Abstract

Fluctuation solution theory (FST) is employed to analyze results of molecular dynamics (MD) simulations of liquid mixtures. The objective is to generate parameters for macroscopic GE-models, here the modified Margules model. We present a strategy for choosing the number of parameters included in the GE-model. The selection is a trade off between precision in reproduction of the results from the FST analysis and standard deviation of parameters. Two different objective functions are investigated. One has been used previously [S. Christensen, G.H. Peters, F.Y. Hansen, J.P. O’Connell, J. Abildskov, Mol. Simul. 33 (4–5) (2007) 449–457.]. The new one has advantages for systems with data points at dilute conditions. Prediction of bubble point pressures using parameters from the two objective functions are compared with experimental data for the binary mixtures methyl acetate–n-pentane and methyl acetate–acetone.
Original languageEnglish
JournalFluid Phase Equilibria
Volume261
Issue number1-2
Pages (from-to)185-190
ISSN0378-3812
DOIs
Publication statusPublished - 2007
Event11th International Conference on Properties and Phase Equilibria for Product and Process Design - Crete, Greece
Duration: 20 May 200725 May 2007
Conference number: 11

Conference

Conference11th International Conference on Properties and Phase Equilibria for Product and Process Design
Number11
CountryGreece
CityCrete
Period20/05/200725/05/2007

Keywords

  • Fluctuation solution theory
  • Molecular simulation
  • GE-models

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