Chilling alcohol on the computer: isothermal compressibility and the formation of hydrogen-bond clusters in liquid propan-1-ol

ABSTRACT: Molecular dynamics simulations have been performed to compute the isothermal compressibility [Formula: see text] of liquid propan-1-ol in the temperature range [Formula: see text] K. A change in behaviour, from normal (high T) to anomalous (low T), has been identified for [Formula: see text] at [Formula: see text] K. The average number of hydrogen bonds (H–bond) per molecule turns to saturation in the same temperature interval, suggesting the formation of a relatively rigid network. Indeed, simulation results show a strong tendency to form H–bond clusters with distinct boundaries, with the average largest size and width of the size distribution growing upon decreasing temperature, in agreement with previous theoretical and experimental studies. These results also emphasise a connection between the behaviour of [Formula: see text] and the formation of nanometric structures. GRAPHIC ABSTRACT: [Image: see text] SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at 10.1140/epje/s10189-023-00380-w.