Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT

ABSTRACT - Internet Electron. J. Mol. Des. October 2004, Volume 3, Number 10, 610-621

Molecular Dynamics Studies on Phenol-Water Clusters Ramakrishnan Parthasarathi and Venkatesan Subramanian Internet Electron. J. Mol. Des. 2004, 3, 610-621

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Abstract:
Architectures of the molecules and their behavior in the clustered system are important for various consequence functions in the realistic environment. In order to gain detailed knowledge of the phenol-water clusters, 1-nano second (ns) the molecular dynamic (MD) simulation has been performed. The various structural parameters have been obtained from the MD trajectories. MD simulation reveals the presence of well-defined hydrogen-bonded network of water molecules around the phenol molecule and their dynamics. The existence of cooperativity in the hydrogen bonding and high dynamics nature of hydrogen-bonded network are evident from the present study. The calculated mutual diffusion coefficient is in close agreement with the experimental value of the phenol-water system.

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