Hydrogen bonding in condensed-phase alcohols: some keys to understanding their structure and dynamics

Abstract

The structure and dynamics of the condensed phases of alcohols is known to be governed by the geometry and strength of their hydrogen bond network. Here we report molecular dynamics simulations of four different systems that have been carried out to gain access to quantities not directly amenable to experiment. The effects of the complete loss of long-range correlations are exemplified by comparison of properties pertaining to the fully amorphous and orientationally disordered crystal phases of ethanol. On the other hand, the role played by a small alteration of the molecular structure while keeping very close electrostatic properties is investigated by comparison of properties pertaining to the two chemical isomers of propanol.