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

Varanasi, S. R., Guskova, O. A., John, A. and Sommer, J-U. (2015) Water around fullerene shape amphiphiles: a molecular dynamics simulation study of hydrophobic hydration. Journal of Chemical Physics, 142 22: 224308.1-224308.15. doi:10.1063/1.4922322

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Author Varanasi, S. R.
Guskova, O. A.
John, A.
Sommer, J-U.
Title Water around fullerene shape amphiphiles: a molecular dynamics simulation study of hydrophobic hydration
Journal name Journal of Chemical Physics   Check publisher's open access policy
ISSN 0021-9606
Publication date 2015-06
Sub-type Article (original research)
DOI 10.1063/1.4922322
Open Access Status File (Publisher version)
Volume 142
Issue 22
Start page 224308.1
End page 224308.15
Total pages 15
Place of publication Melville, NY, United States
Publisher A I P Publishing
Language eng
Formatted abstract
Fullerene C60 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 C60 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 C60 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 is determined for a family of fullerene particles using thermodynamic integration technique.
Keyword Acid methyl-ester
Aqueous colloidal solutions
C-60 fullerene
Free energy
Carbon nanoparticles
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status Non-UQ

Document type: Journal Article
Sub-type: Article (original research)
Collection: School of Chemical Engineering Publications
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Citation counts: TR Web of Science Citation Count  Cited 4 times in Thomson Reuters Web of Science Article | Citations
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