2 papers
cond-mat.soft2026
Pressure effects in the properties of simple monohydric alcohols. Lessons from molecular dynamics simulations of united atom type UAM-EW model
M. Aguilar, L. Pusztai, O. Pizio
We explore the pressure dependence of a set of properties of simple monohydric alcohols, namely of methanol, ethanol and 1-propanol, by using isobaric-isothermal molecular dynamics…
physics.chem-ph2025
Pressure dependent structure of neat liquid methanol, CH3OH: molecular dynamics simulations with various united atom type potentials
Imre Bakó, László Pusztai, Orest Pizio
Molecular dynamics computer simulations have been conducted on neat liquid methanol, using three different united atom (three site) interatomic potentials: TraPPE [J. Phys. Chem. B…