Molecular dynamics simulation of water clusters

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082619.pdf

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1999

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Güneyler, Emel

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https://hdl.handle.net/11511/2464

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Graduate School of Natural and Applied Sciences, Thesis

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Molecular-dynamics simulations of water clusters Erkoç, Şakir; Guneyler, E (2000-07-01) The local minimum geometries and corresponding energy values of water clusters, [(H2O)(n), n = 2-8], have been investigated by using the molecular dynamics simulation method. In the simulations two different potential energy functions of central-force model, CF and CF2, have been used. Particular attention was paid to investigate the effectiveness of these two empirical potential energy functions. CF has been used for n = 2 only, whereas CF2 has been used for n = 2-8. The cage structure of the water cluster...
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Citation Formats

E. Güneyler, “Molecular dynamics simulation of water clusters,” Middle East Technical University, 1999.