Assessing the solvation mechanism of C-60(OH)(24) in aqueous solution
Data
2011-05-09
Autores
Fileti, Eudes Eterno 
Tipo
Artigo
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Resumo
Using molecular dynamics simulations, combined with the thermodynamic integration algorithm, we examine the hydration mechanism of C-60(OH)(24) under ambient conditions. We analyze its structural features, dynamics, and hydration free energy. Our results have been compared with a pristine fullerene aqueous system. Despite the number of hydroxyl groups in the fullerenol, its hydration entropy is rather similar to that calculated for C-60. On the other hand, we have calculated a dramatically negative free energy of about -354 kJ/mol for the fullerenol, whereas pure fullerene presents a positive value of about 59 kJ/mol. On this basis, our study indicates that the hydration of C-60(OH)(24) is guided by an enthalpy-driven process. (C) 2011 Elsevier B.V. All rights reserved.
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Citação
Chemical Physics Letters. Amsterdam: Elsevier B.V., v. 507, n. 4-6, p. 244-247, 2011.