8th Liquid Matter Conference September 6-10, 2011 Wien, Austria ...

P2.78Tue 611:23-14:00A molecular dynamics study of protonated water clustersYukari Sumita 11 Kanazawa University, kakuma, 920-1192, kanazawa-shi, JapanWe have performed molecular dynamics calculations of small water clusters added one excessproton. And we simulated within the range of the normal temperature. A polarizable anddissociable model developed by Ojamae et al. [1] was employed in the interatomic potential todescribe intermolecular proton transfer. This model has three types, OSS1, OSS2, and OSS3dependent on the set of parameters and potential functions. We adopted OSS2 and OSS3 typesin the present study. We performed calculations on small clusters and analyzed the structuralchanges in the protonated clusters at various temperatures. We also addressed nuclear quantumeffects on structural fluctuations using the path integral molecular dynamics method.[1] L. Ojamae, I. Shavitt and S. J. Singer, J. Chem. Phys. , 109, 5547(1998).78