Tracing the critical locus for binary fluid mixtures using molecular simulations

Research output: Chapter in Book/Report/Conference proceedingConference contribution


Phase behavior at high temperatures and pressures have numerous applications, particularly in separation processes. The critical locus for various binary mixtures including non-polar, polar, and ionic species using grand canonical Monte Carlo simulations with histogram reweighting was deterined. The critical point is determined using the finite-size scaling approach of Bruce and Wilding. Different classes of the critical locus in binary mixtures, e.g., Class I and Class IIIb, are seen for systems including methane-ethane, methane-water, and water-NaCl. The choices for the intermolecular potentials and the combining rule between species have a significant impact on the critical locus. The effect of including polarization in the methane-water mixture on the critical locus is elucidated. This is an abstract of a paper presented at the AIChE Annual Meeting and Fall Showcase (Cincinnati, OH 10/30/2005-11/4/2005).

Original languageEnglish (US)
Title of host publication05AIChE
Subtitle of host publication2005 AIChE Annual Meeting and Fall Showcase, Conference Proceedings
PublisherAmerican Institute of Chemical Engineers
ISBN (Print)0816909962, 9780816909964
StatePublished - Jan 1 2005
Event05AIChE: 2005 AIChE Annual Meeting and Fall Showcase - Cincinnati, OH, United States
Duration: Oct 30 2005Nov 4 2005

Publication series

NameAIChE Annual Meeting Conference Proceedings


Other05AIChE: 2005 AIChE Annual Meeting and Fall Showcase
Country/TerritoryUnited States
CityCincinnati, OH

All Science Journal Classification (ASJC) codes

  • General Energy


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