Generation of thermodynamic data for organic liquid mixtures from molecular simulations

Steen Christensen, Günther H.j. Peters, Flemming Yssing Hansen, J. O'Conell, 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 thermodynamic property models. Two benchmark systems, benzene-methyl acetate at 303.15 K and benzene-ethanol at 298.15 K, are used. MD simulations are performed in the isobaric-isothermal ensemble (NPT) at the respective temperatures and at a pressure of 1 atm. We use the CHARMM27 force field at different mixing ratios. We sample positions to determine the binary (between the centers-of-mass of molecules of a pair) radial distribution functions (RDFs). The RDFs are integrated to give the total correlation function integrals (TCFIs). Errors in TCFIs due to uncertainties in RDFs from simulation have been overcome by introducing a simple expression to reproduce the indirect interactions allowing reliable extrapolation to infinite distances. We compare the results of our computations with measured data on both systems studied. The results for activity coefficients agree to within experimental uncertainty.
Original languageEnglish
JournalMolecular Simulation
Volume33
Issue number4-5
Pages (from-to)449-457
Number of pages10
ISSN0892-7022
DOIs
Publication statusPublished - 2007
Event3rd International Conference on Foundations of Molecular Modeling and Simulation - Blaine, WA, United States
Duration: 9 Jul 200614 Jul 2006
Conference number: 3

Conference

Conference3rd International Conference on Foundations of Molecular Modeling and Simulation
Number3
CountryUnited States
CityBlaine, WA
Period09/07/200614/07/2006

Keywords

  • Fluctuation solution theory
  • Activity coefficients
  • Organic solutions
  • Liquids
  • All-atom force field
  • NPT simulations

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