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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 8: Polymer and Molecular Dynamics, Friction and Rheology

CPP 8.4: Talk

Monday, March 18, 2024, 15:45–16:00, H 0107

Chilling alcohol on the computer: isothermal compressibility and the formation of hydrogen-bond clusters in liquid propan-1-ol — •Robin Cortes-Huerto, Luis A. Baptista, Mauricio Sevilla, and Kurt Kremer — Max-Planck-Institut für Polymerforschung, Mainz, Deutschland

Molecular dynamics simulations have been performed to compute the isothermal compressibility κ_T of liquid propan-1-ol in the temperature range 200 - 300 K. A change in behaviour, from normal (high T) to anomalous (low T), has been identified for κ_T at 210 < T < 230 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 and the formation of nanometric structures.

Keywords: Supercooled regime; propan-1-ol; isothermal compressibility