Por favor, use este identificador para citar o enlazar este ítem:
https://repositorio.ufba.br/handle/ri/5420
metadata.dc.type: | Artigo de Periódico |
Título : | Assessing the solvation mechanism of C60(OH)24 in aqueous solution |
Otros títulos : | Chemical Physics Letters |
Autor : | Maciel, Cleiton Fileti, Eudes E. Rivelino, Roberto |
metadata.dc.creator: | Maciel, Cleiton Fileti, Eudes E. Rivelino, Roberto |
Resumen : | Using molecular dynamics simulations, combined with the thermodynamic integration algorithm, we examine the hydration mechanism of C60(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 C60. 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 C60(OH)24 is guided by an enthalpy-driven process. |
URI : | http://www.repositorio.ufba.br/ri/handle/ri/5420 |
Fecha de publicación : | 2011 |
Aparece en las colecciones: | Artigo Publicado em Periódico (FIS) |
Ficheros en este ítem:
Fichero | Descripción | Tamaño | Formato | |
---|---|---|---|---|
__pdn.sciencedirect.com_....0-S0009261411003642-main.pdf Restricted Access | 165,06 kB | Adobe PDF | Visualizar/Abrir Request a copy |
Los ítems de DSpace están protegidos por copyright, con todos los derechos reservados, a menos que se indique lo contrario.