Molecular dynamics studies on phenol– water clusters

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.