Liquid methanol Monte Carlo simulations with a refined potential which includes polarizability, nonadditivity, and intramolecular relaxation.
Monte Carlo simulations of liquid methanol were performed using a refined ab initio derived potential which includes polarizability, nonadditivity, and intramolecular relaxation. The results present good agreement between the energetic and structural properties predicted by the model and those predicted by ab initio calculations of methanol clusters and experimental values of gas and condensed phases. The molecular level picture of methanol shows the existence of both rings and linear polymers in the methanol liquid phase.
Valdéz-González
Maximiliano
M
Instituto de Ciencias Físicas, Universidad Nacional Autónoma de México, Apartado Postal 48-3, 62251 Cuernavaca, Morelos, Mexico. maxvalde@fis.unam.mx
Saint-Martin
Humberto
H
Hernández-Cobos
Jorge
J
Ayala
Regla
R
Sanchez-Marcos
Enrique
E
Ortega-Blake
Ivan
I