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Title: Water around fullerene shape amphiphiles: A molecular dynamics simulation study of hydrophobic hydration

Fullerene C{sub 60} sub-colloidal particle with diameter ∼1 nm represents a boundary case between small and large hydrophobic solutes on the length scale of hydrophobic hydration. In the present paper, a molecular dynamics simulation is performed to investigate this complex phenomenon for bare C{sub 60} fullerene and its amphiphilic/charged derivatives, so called shape amphiphiles. Since most of the unique properties of water originate from the pattern of hydrogen bond network and its dynamics, spatial, and orientational aspects of water in solvation shells around the solute surface having hydrophilic and hydrophobic regions are analyzed. Dynamical properties such as translational-rotational mobility, reorientational correlation and occupation time correlation functions of water molecules, and diffusion coefficients are also calculated. Slower dynamics of solvent molecules—water retardation—in the vicinity of the solutes is observed. Both the topological properties of hydrogen bond pattern and the “dangling” –OH groups that represent surface defects in water network are monitored. The fraction of such defect structures is increased near the hydrophobic cap of fullerenes. Some “dry” regions of C{sub 60} are observed which can be considered as signatures of surface dewetting. In an effort to provide molecular level insight into the thermodynamics of hydration, the free energy of solvation ismore » determined for a family of fullerene particles using thermodynamic integration technique.« less
Authors:
;  [1] ;  [1] ;  [2] ;  [1] ;  [2] ;  [3]
  1. Institut Theorie der Polymere, Leibniz-Institut für Polymerforschung Dresden e.V., Hohe Straße 6, Dresden D-01069 (Germany)
  2. (DCMS), Technische Universität Dresden, Dresden D-01069 (Germany)
  3. (Germany)
Publication Date:
OSTI Identifier:
22415971
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 22; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; COLLOIDS; CORRELATION FUNCTIONS; DIFFUSION; FREE ENERGY; FULLERENES; HYDRATION; HYDROGEN; MOBILITY; MOLECULAR DYNAMICS METHOD; MOLECULES; SOLUTES; SOLVENTS; SURFACES; THERMODYNAMICS; WATER