Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 4, Issue 2, Pages 335-340Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ct700211y
Keywords
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Funding
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [0820579] Funding Source: National Science Foundation
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We have Performed atomistic molecular dynamics simulations of linear (1-dimensional), planar (2-dimensional), and icosahedral (3-dimensional) clusters of C-60 fullerenes in aqueous solution in order to investigate the influence of cluster geometry on their free energy of formation. As was found in our previous study of the potential of mean force (PMF) as a function of separation for a single pair of fullerenes in aqueous solution, the interaction between fullerenes for all cluster geometries was dominated by direct fullerene-fullerene interactions and not by water-induced hydrophobic interactions. A coarse-grained implicit solvent (CGIS) potential, given by the PMF for the fullerene pair in water obtained from atomistic simulations, was found to describe well the free energy of formation of the linear cluster, indicating that many-body effects, i.e., the influence of neighboring fullerenes on the water-induced interaction between a fullerene pair, are negligible for the 1-dimensional geometry. For the 2-dimensional and particularly the 3-dimensional geometry, however, many-body effects were found to strongly influence hydration, leading to complete dehydration of the central fullerene at close fullerene-fullerene separations for the icosahedral cluster. This strong influence of geometry on hydration translates into water-induced interactions that, while remaining repulsive, as is found for the fullerene pair, are not well described by the two-body CGIS potential obtained from the isolated fullerene pair, particularly for the 3-dimensional geometry.
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