title: Liquid methanol Monte Carlo simulations with a refined potential which includes polarizability, nonadditivity, and intramolecular relaxation.
abstract: 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.
authors: Instituto de Ciencias Físicas, Universidad Nacional Autónoma de México, Apartado Postal 48-3, 62251 Cuernavaca, Morelos, Mexico. maxvalde@fis.unam.mx
authors: Maximiliano
authors: M
authors: Valdéz-González
authors: Humberto
authors: H
authors: Saint-Martin
authors: Jorge
authors: J
authors: Hernández-Cobos
authors: Regla
authors: R
authors: Ayala
authors: Enrique
authors: E
authors: Sanchez-Marcos
authors: Ivan
authors: I
authors: Ortega-Blake