We present a molecular dynamics simulation study of acetone-water solutions. We focus in the dependency of the excess enthalpy with the acetone molar fraction. We found that by gradually increasing the acetone dipole moment as the systems gets diluted, the simulations capture the correct behavior for the excess enthalpy as a function of acetone molar fraction and temperature. Our results suggest that, in order to reproduce the experimental data for the excess enthalpy, it is necessary to use force fields that include many body terms to account for the polarization of the acetone molecule.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Physics and Astronomy(all)