Hydration energies of C60 and C70 fullerenes -: A novel Monte Carlo simulation study

被引：10
作者：
Muthukrishnan, A. [1 ]
Sangaranarayanan, Mn. [1 ]
机构：
[1] Indian Inst Technol, Dept Chem, Madras 600036, Tamil Nadu, India
来源：
CHEMICAL PHYSICS | 2007年 / 331卷 / 2-3期
关键词：
fullerenes; hydration; scaled particle theory; Monte Carlo simulation; Gaussian; 03;
D O I：
10.1016/j.chemphys.2006.10.002
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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.
引用
收藏
页码：200 / 206
页数：7
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