How hydrophobic buckminsterfullerene affects surrounding water structure.
Dahlia R Weiss1, Tanya M Raschke, Michael Levitt
1Department of Structural Biology, Stanford Medical School, Stanford, CA 94305, USA. dweiss@stanford.edu
The Journal of Physical Chemistry. B
|February 16, 2008
Summary
Buckminsterfullerene (C60) hydration in water shows it acts as a large hydrophobic solute, unlike methane. C60 influences water structure and hydrogen bonding in its hydration shell.
Area of Science:
- Physical Chemistry
- Materials Science
- Nanotechnology
Background:
- Fullerenes, particularly Buckminsterfullerene (C60), are of interest due to their unique properties and potential applications in pharmaceuticals and nanomaterials.
- Understanding the hydrophobic hydration of C60 in water is crucial for its practical use.
Purpose of the Study:
- To investigate the behavior of a single C60 molecule in water using molecular dynamics simulations.
- To compare the hydration of C60 with methane to understand the effect of solute size and interactions.
Main Methods:
- All-atom molecular dynamics simulations of a single C60 molecule in a water box.
- Simulations were conducted over hundreds of nanoseconds.
- Comparison with simulations of methane as a reference solute.
Main Results:
- C60 does not induce surface drying, but a hard sphere C60 solute does, unlike methane.
- Attractive Lennard-Jones interactions between C60 and water contribute to its hydration behavior.
- Water molecules in the first hydration shell exhibit varied orientations and form triangular structures.
- Increased hydrogen-bonding contacts and disruption of water-water hydrogen bonds were observed around C60.
- Water dipoles are ordered up to 8 Å from the C60 surface.
Conclusions:
- C60, with its ~1 nm diameter, functions as a large hydrophobic solute in aqueous environments.
- Solute size significantly impacts the orientation of water molecules in the hydration shell.
- The observed water structuring and dipole ordering around C60 are driven by energy minimization.
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