A simple pair potential is developed for use in molecular-dynamics simulations of liquid methanol and shown to give results in good agreement with experiment for a variety of properties. The calculations suggest that the degree of hydrogen bonding in the liquid is greater than has previously been supposed. The bonds persist for times that are an order of magnitude longer than those recorded in simulations of liquid water.
Pair interactions and hydrogen-bond networks in models of liquid methanol / Michael, Haughney; Ferrario, Mauro; Ian R., Mcdonald. - In: MOLECULAR PHYSICS. - ISSN 0026-8976. - STAMPA. - 58:(1985), pp. 849-853. [10.1080/00268978600101611]
Pair interactions and hydrogen-bond networks in models of liquid methanol
FERRARIO, Mauro;
1985
Abstract
A simple pair potential is developed for use in molecular-dynamics simulations of liquid methanol and shown to give results in good agreement with experiment for a variety of properties. The calculations suggest that the degree of hydrogen bonding in the liquid is greater than has previously been supposed. The bonds persist for times that are an order of magnitude longer than those recorded in simulations of liquid water.
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