Structure of methanol-methanol associates in dilute methanol-water mixtures from molecular dynamics simulation.

Molecular dynamics simulations have been performed for 8 methanol-water solutions using rigid and flexible potential models. The heat capacity, the radial distribution functions and potential mean force obtained by MD simulations were compared to previous simulations and experimental results. Special attention has been paid to the anomalous behaviour of the heat capacity of dilute aqueous solutions of methanol. This behaviour can be attributed to a cooperative effect resulting from methanol-methanol associations. (C) 2001 Elsevier Science B.V. All rights reserved.