Abstract
Phase behavior at high temperatures and pressures have numerous applications,particularly in separation processes. Numerous studies have employed the use of equations of state to determine the critical locus for a binary mixture, but little work has been done using molecular simulation. We determine the critical locus for a variety of binary mixtures including non-polar, polar, and ionic species using grand canonical Monte Carlo simulations with histogram reweighting. The critical point is determined using the finite-size scaling approach of Bruce and Wilding [1]. Different classes of the critical locus in binary mixtures, such as 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. Finally, the effect of including polarization in the methane-water mixture on the critical locus is presented.
Original language | English (US) |
---|---|
Number of pages | 1 |
State | Published - Dec 1 2005 |
Event | 05AIChE: 2005 AIChE Annual Meeting and Fall Showcase - Cincinnati, OH, United States Duration: Oct 30 2005 → Nov 4 2005 |
Other
Other | 05AIChE: 2005 AIChE Annual Meeting and Fall Showcase |
---|---|
Country/Territory | United States |
City | Cincinnati, OH |
Period | 10/30/05 → 11/4/05 |
All Science Journal Classification (ASJC) codes
- Engineering(all)