BibTex format
@inproceedings{Popov:2005,
author = {Popov, AV and Eckert, CA and Liotta, CL and Shukla, CL and Hallett, JP and Hernandez, R},
title = {A phenomenological molecular dynamics model for gas-expanded liquids},
year = {2005}
}
RIS format (EndNote, RefMan)
TY - CPAPER
AB - Gas-expanded liquids (GXLs) are novel solvents with potential applications in nanotechnology, drug delivery, reactions and separations. GXLs are liquid mixtures consisting of an organic solvent combined with a high fluidity gas, such as carbon dioxide, in the nearcritical regime. Recent experimental investigations of GXLs have established that replacing 80-90% of an organic solvent with CO<inf>2</inf> can enhance reaction efficiency while greatly reducing process waste. Under these conditions, the GXL phase has improved transport and contains areas of local heterogeneity. A complete atomistic model for these mixtures requires a multiphase approach, and is being pursued by several groups. An alternative approach, pursued here, utilizes the experimental results to describe the necessary fixed conditions for a locally (quasi-) stable molecular dynamics model of the GXL phase. The local anisotropic pair correlation function and orientational correlation functions have been obtained. The specific systems investigated include CO<inf>2</inf>-expanded methanol and acetone at 298 K and pressures up to 6 MPa.
AU - Popov,AV
AU - Eckert,CA
AU - Liotta,CL
AU - Shukla,CL
AU - Hallett,JP
AU - Hernandez,R
PY - 2005///
TI - A phenomenological molecular dynamics model for gas-expanded liquids
ER -