Computational Study of Hydrogen Bonded Systems - Kazimirski, Jan
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Water is one of the most interesting chemical systems to study. Investigation of water clusters can help to understand unique properties of condensed phase and particulate H2O. One of the main problems encountered while studying these systems is the global minimum problem. The potential energy landscape of water clusters becomes more and more complicated with growing number of water molecules. In this work we use a combined approach to search of minima of water clusters. It is based on a combination of three different computational techniques. The first is based on classical molecular…mehr

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Produktbeschreibung
Water is one of the most interesting chemical systems to study. Investigation of water clusters can help to understand unique properties of condensed phase and particulate H2O. One of the main problems encountered while studying these systems is the global minimum problem. The potential energy landscape of water clusters becomes more and more complicated with growing number of water molecules. In this work we use a combined approach to search of minima of water clusters. It is based on a combination of three different computational techniques. The first is based on classical molecular dynamics. The second algorithm is aimed at improving orientational structure of water molecules within a given cluster, using a Monte Carlo approach. The third algorithm is based on a Diffusion Monte Carlo method (DMC) combined with local minimization (i.e. PES deformation). The proposed approach is tested on TIP4P water cluster systems. The low energy structures obtained from our optimization scheme are used for analysis of the tendency of transition from amorphous (small clusters) toward ordered, crystal-like structures (big clusters).
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Autorenporträt
Dr Jan Kazimirski obtained his M.Sc. in Theoretical and Computational Chemistry from Warsaw University, and PhD in Physical and Computational Chemistry from Hebrew University in Jerusalem. Postgraduate Diploma in Informatics from Warsaw University of Technology. Currently he is working on his second PhD (Information Technology).