Abstract
Molecular dynamics simulations have been used to characterize the structure of water around n-alcohols (methanol to butanol) in dilute aqueous solution. A number of different analyses have been used to examine the extent to which the alcohol modifies the behavior of neighboring water molecules. These include radial distribution functions, specific order parameters designed to probe for ice- and clathrate-like local structures, and velocity and orientational time correlation functions. The static structure of water around the hydrophobic end of the alcohol was found to be essentially the same as that found in bulk water; in particular, there was no evidence of clathrate-like cages around the hydrophobic end of the alcohol. Some enhancement of the water structure was found in the vicinity of the alcohol hydroxyl group, with the hydrogen bonding network being closer to tetrahedral in the solvation shell than in bulk water; however, this enhancement was unaffected by the length of the associated hydrophobic c...
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