IFEG 20353
INSTITUTO DE FISICA ENRIQUE GAVIOLA
Unidad Ejecutora - UE
artículos
Título:
The role of acetone dipole moment in acetonewater mixture
Autor/es:
PEREYRA, R.G; ASAR, M.L. ; CARIGNANO, M.A.
Revista:
CHEMICAL PHYSICS LETTERS
Editorial:
ELSEVIER SCIENCE BV
Referencias:
Año: 2011 vol. 507 p. 240 - 243
ISSN:
0009-2614
Resumen:
We present a molecular dynamics simulation study of acetonewater 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.
