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Updated: Jul 9, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
Published on: September 17, 2021
Liquid methanol Monte Carlo simulations with a refined potential which includes polarizability, nonadditivity, and
Maximiliano Valdéz-González1, Humberto Saint-Martin, Jorge Hernández-Cobos
1Instituto de Ciencias Físicas, Universidad Nacional Autónoma de México, Apartado Postal 48-3, 62251 Cuernavaca, Morelos, Mexico. maxvalde@fis.unam.mx
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.
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