The Journal of chemical physics
Pressure-dependent structure of neat liquid methanol, CH3OH: Molecular dynamics simulations with various united atom-type potentials.
Imre Bakó, László Pusztai, Orest Pizio
Published: 202510.1063/5.0300069
Abstract
Molecular dynamics computer simulations have been conducted on neat liquid methanol, using three different "united atom" (three site) interatomic potentials: TraPPE [Chen et al., J. Phys. Chem. B 105, 3093 (2001)], UAM-I [García-Melgarejo et al., J.…
Preview only. Read the full abstract at the source