Theoretical and Computational Studies of Molecular Dynamics

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Joel Bowman of Emory University is supported by an award from the Theoretical and Computational Chemistry program to develop a fully-flexible potential energy surface for water clusters, based on the highest level of ab initio theory. This predictive model for water uses the most accurate two-body and three-body interactions that are obtained and represented using novel mathematical representations having the property that they are invariant with respect to permutation of the identical H atoms. In terms of broader impacts, the focus is on communicating the importance and excitement of studying "the most important molecule", water. A one-day "hands-on" workshop on the computational modeling of water for undergraduates in the Atlanta area is in the planning stages. Additionally, once it is thoroughly tested, the new water potential will be made freely available to other researchers through several publically accesssible websites. It is anticipated that the potential, in conjunction with experimental results, will be used to resolve some hotly debated issues concerning the nature of water.