Muthukrishnana, A. and Sangaranarayanan, M. V. (2007) Hydration energies of C-60 and C-70 fullerenes - A novel Monte Carlo simulation study. CHEMICAL PHYSICS, 331 (2-3). pp. 200-206. ISSN 0301-0104
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The hydration energies of C-60 and C-70 are estimated at temperatures ranging from 20 to 90 degrees C by incorporating the cavity formation energies and van der Waals contributions. The structural parameters of the fullerenes are deduced using the optimized geometries from Gaussian 03 version while those pertaining to water are obtained from the TIP4P model. The cut-off radii pertaining to the sphere of influence of fullerenes with water are incorporated using a simple Monte Carlo simulation methodology and the entropy changes involved in the hydration are also evaluated. (c) 2006 Elsevier B.V. All rights reserved.
|Subjects:||Physical Science > Nanophysics|
Physical Science > Nano objects
Material Science > Nanochemistry
Material Science > Nanostructured materials
|Divisions:||Faculty of Engineering, Science and Mathematics > School of Physics|
Faculty of Engineering, Science and Mathematics > School of Chemistry
|Deposited On:||09 Sep 2009 06:16|
|Last Modified:||09 Sep 2009 06:16|
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