Title: Hydration characteristics of fullerene in water: A coarse-grained molecular dynamics simulation study
Abstract:Extensive Molecular Dynamics (MD) Simulations have been performed on a system of a single C60 fullerene immersed in coarse-grained (CG) water. The computationally simple CG water model can capture the...Extensive Molecular Dynamics (MD) Simulations have been performed on a system of a single C60 fullerene immersed in coarse-grained (CG) water. The computationally simple CG water model can capture the anomalies of bulk water and the objective of the present investigation is to demonstrate the applicability of this model to capture the solvation behavior of fullerenes, in particular hydrophobicity induced dewetting. Here, we compare the local solvation structure of C60 in terms of radial distribution functions (RDFs) and instantaneous number of water molecules surrounding a C60 molecule at varying temperatures and densities. Interestingly, at lower solvent densities, depletion of water molecules from the C60 surface is observed due to hydrophobic nature of the fullerene molecule. We also report water-water correlation in terms of water-water RDFs.Read More
Publication Year: 2020
Publication Date: 2020-01-01
Language: en
Type: article
Indexed In: ['crossref']
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