TY - JOUR
T1 - Hydrogen fluoride phase behavior and molecular structure
T2 - A QM/MM potential model approach
AU - Wierzchowski, Scott J.
AU - Kofke, David A.
AU - Gao, Jiali
PY - 2003/10/8
Y1 - 2003/10/8
N2 - An analysis of the MP formulation in conjunction with two different intramolecular bondlength values for HF was conducted through the parameterization to a liquid phase density at 300 K and 2 bars. The description of structural and fluid phase properties by the model were considered in comparison to experiment. The densities, RDFs, and dipole moments were measured by simulation over two chosen state conditions, one a liquid state and the other a supercritical state. Furthermore, the coexistence densities, vapor pressures, and heat of vaporization were evaluated through Gibbs ensemble simulations.
AB - An analysis of the MP formulation in conjunction with two different intramolecular bondlength values for HF was conducted through the parameterization to a liquid phase density at 300 K and 2 bars. The description of structural and fluid phase properties by the model were considered in comparison to experiment. The densities, RDFs, and dipole moments were measured by simulation over two chosen state conditions, one a liquid state and the other a supercritical state. Furthermore, the coexistence densities, vapor pressures, and heat of vaporization were evaluated through Gibbs ensemble simulations.
UR - http://www.scopus.com/inward/record.url?scp=0142242177&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0142242177&partnerID=8YFLogxK
U2 - 10.1063/1.1607919
DO - 10.1063/1.1607919
M3 - Article
AN - SCOPUS:0142242177
SN - 0021-9606
VL - 119
SP - 7365
EP - 7371
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 14
ER -