Projects per year
Abstract
We have applied DFT and molecular modeling to investigate the interaction between carbon-based nanoparticles (CNPs) and geosorbents using the adsorption of buckminsterfullerene (C60) on pyrophyllite and comparing it to the aggregation of C60 molecules. The approach is transferable and can be readily applied to more complex CNP–clay systems. We predict that C60 molecules adsorb preferably on the mineral surface and that the most stable adsorption site is the ditrigonal cavity of the surface. The free energy of adsorption on pyrophyllite was calculated to be more favorable than aggregation both in a vacuum (−0.47 vs −0.41 eV) and in water (−0.25 vs −0.19 eV). In aqueous environments, there are energy barriers as the C60 molecule approaches either a surface or another C60 molecule, and these occur upon disruption of the hydration layers that surround each component. There are also free energy minima that correspond to outer-sphere and more favorable inner-sphere complexes. We expect this adsorptive behavior to be a general feature of CNP–clay systems, and as clays are ubiquitous in the environment, it will offer an inexpensive remediative method to prevent the widespread impact of molecular C60 and CNPs.
Original language | English |
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Pages (from-to) | 6602-6611 |
Number of pages | 10 |
Journal | The Journal of Physical Chemistry A |
Volume | 117 |
Issue number | 30 |
Early online date | 1 Jul 2013 |
DOIs | |
Publication status | Published - 1 Aug 2013 |
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Dive into the research topics of 'Modeling the interaction of nanoparticles with mineral surfaces: adsorbed C60 on pyrophyllite'. Together they form a unique fingerprint.Projects
- 2 Finished
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CCP5 The Computer Simulation of Condensed Phases
Parker, S. (PI)
Engineering and Physical Sciences Research Council
1/10/11 → 30/09/15
Project: Research council
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Nanopourous Ceramic Materials
Parker, S. (PI) & Islam, S. (CoI)
Engineering and Physical Sciences Research Council
30/11/09 → 29/04/13
Project: Research council
Equipment
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High Performance Computing (HPC) Facility
Chapman, S. (Manager)
University of BathFacility/equipment: Facility