Alcohol-water mixing: A systematic effective fragment potential method study

PHYS 307

Spencer R. Pruitt, spencer@si.msg.chem.iastate.edu, Department of Chemistry, Iowa State University, 201 Spedding Hall, Ames, IA 50011 and Mark S. Gordon, mark@si.msg.chem.iastate.edu, Ames Lab/Iowa State University, 201 Spedding Hall, Ames, IA 50011.
The Effective Fragment Potential (EFP), a general method for describing intermolecular interactions, including liquid behavior and the mixing of liquids, has been implemented into the GAMESS computational chemistry package. Following a brief introduction to the EFP method, the application of EFP combined with Monte Carlo Simulated Annealing (MC/SA) to the mixing of water and several alcohols with increasing alkyl chain lengths will be presented. The EFP calculations are followed by single point energy calculations at fully quantum levels of theory. The predictions will be compared with available experimental data.
 

PHYS Poster Session - Water Mediated Interactions
7:30 PM-10:00 PM, Wednesday, August 20, 2008 Pennsylvania Convention Center -- Hall C, Poster

Division of Physical Chemistry

The 236th ACS National Meeting, Philadelphia, PA, August 17-21, 2008