Molecular dynamics simulation of the cybotactic region in gas-expanded methanol-carbon dioxide and acetone-carbon dioxide mixtures.
Local solvation and transport effects in gas-expanded liquids (GXLs) are reported based on molecular simulation. GXLs were found to exhibit local density enhancements similar to those seen in supercritical fluids, although less dramatic. This approach was used as an alternative to a multiphase atomistic model for these mixtures by utilizing experimental results to describe the necessary fixed conditions for a locally (quasi-) stable molecular dynamics model of the (single) GXL phase. The local anisotropic pair correlation function, orientational correlation functions, and diffusion rates are reported for two systems: CO2-expanded methanol and CO2-expanded acetone at 298 K and pressures up to 6 MPa.
Shukla
Charu L
CL
School of Chemical and Biomolecular Engineering, School of Chemistry and Biochemistry, Specialty Separations Center, Center for Computational and Molecular Science and Technology, Georgia Institute of Technology, Atlanta, Georgia 30332, USA.
Hallett
Jason P
JP
Popov
Alexander V
AV
Hernandez
Rigoberto
R
Liotta
Charles L
CL
Eckert
Charles A
CA
D000096:Acetone / Q000737:chemistry*; D000399:Air Pressure; D016880:Anisotropy; D002245:Carbon Dioxide / Q000737:chemistry*; D045424:Complex Mixtures / Q000032:analysis / Q000737:chemistry*; D003198:Computer Simulation; D005740:Gases; D000432:Methanol / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D013696:Temperature; D013997:Time Factors
D045424:Complex Mixtures; D005740:Gases; D000096:Acetone; D002245:Carbon Dioxide; D000432:Methanol