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

Molecular dynamics simulations have been performed for 8 methanol-water sol utions using rigid and flexible potential models. The heat capacity, the ra dial distribution functions and potential mean force obtained by MD simulat ions were compared to previous simulations and experimental results. Specia l attention has been paid to the anomalous behaviour of the heat capacity o f dilute aqueous solutions of methanol. This behaviour can be attributed to a cooperative effect resulting from methanol-methanol associations. (C) 20 01 Elsevier Science B.V. All rights reserved.