Properties of alcohol water mixtures by computer simulation

COMP 258

Yuanfang Jiao, yuanfang@ksu.edu, Feng Chen, chenfeng112@hotmail.com, and Paul E. Smith, pesmith@ksu.edu. Department of Chemistry, Kansas State University, 111 Willard Hall, Manhattan, KS 66506
We have used computer simulation to study the properties of a series of alcohols and water mixtures in an attempt to validate a force field specifically designed to reproduce the experimental Kirkwood-Buff (KB) integrals. Mixtures covering the entire composition range where studied for methanol, ethanol, n-propanol, n-butanol, n-octanol, i-propanol, t-butanol, ethylene-glycol and glycerol. The results suggest that, to a very good approximation, the parameters developed for the simulation of methanol and water mixtures also provide a reasonable description of other alcohol and water mixtures. Other properties besides the KB integrals were also well reproduced including the enthalpy of mixing, translational diffusion constants, and dielectric properties. The results strongly suggest that the hydroxyl group parameters are both transferrable and additive between these molecules.
 

Poster Session
6:00 PM-8:00 PM, Tuesday, August 18, 2009 Walter E. Washington Convention Center -- Ballroom A, Poster

Division of Computers in Chemistry

The 238th ACS National Meeting, Washington, DC, August 16-20, 2009