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Repulsive solvent-induced interaction between C60 fullerenes in water
Liwei Li1, Dmitry Bedrov, Grant D Smith
1Department of Materials Science & Engineering and Department of Chemical Engineering, University of Utah, 122 S. Central Campus Drive, Room 304, Salt Lake City, Utah 84112, USA.
Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
|February 9, 2005
Summary
Investigating water-fullerene interactions reveals that dispersion forces significantly impact fullerene hydration. This leads to a stable water layer between C60 molecules, influencing their behavior in aqueous solutions.
Area of Science:
- Physical Chemistry
- Computational Chemistry
- Materials Science
Background:
- Fullerenes, such as C60, exhibit unique properties but their behavior in aqueous solutions is complex.
- Understanding water-fullerene interactions is crucial for applications in nanotechnology and medicine.
- Previous studies have explored fullerene hydration, but detailed molecular insights remain an active research area.
Purpose of the Study:
- To investigate the role of water-fullerene interactions in the behavior of C60 in aqueous solution.
- To compare the effects of Lennard-Jones (LJ) and Weeks-Chandler-Anderson (WCA) potentials on fullerene hydration.
- To elucidate the solvent-induced forces governing fullerene aggregation and solvation.
Main Methods:
- Utilizing realistic Lennard-Jones (LJ) and repulsive Weeks-Chandler-Anderson (WCA) potentials for molecular simulations.
- Analyzing the hydration shell structure and density around C60 molecules.
- Calculating the potential of mean force between fullerene molecules to understand solvent effects.
Main Results:
- Strong water-fullerene dispersion interactions in the LJ potential promote a high-density hydration shell around C60.
- The WCA potential, lacking strong dispersion, shows different hydration behavior.
- The water liquid phase between fullerenes remains stable with decreasing separation under LJ, unlike WCA.
- A repulsive solvent-induced contribution to the fullerene potential of mean force was observed.
Conclusions:
- Dispersion interactions are key drivers of fullerene hydration and solvation behavior in water.
- The choice of potential significantly impacts the simulation of water-fullerene systems.
- These findings provide fundamental insights into the behavior of fullerenes in aqueous environments, relevant for their applications.
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