화학공학소재연구정보센터
Chemical Physics Letters, Vol.507, No.4-6, 240-243, 2011
The role of acetone dipole moment in acetone-water mixture
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. (C) 2011 Elsevier B.V. All rights reserved.