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• W1964060612 abstract "Abstract 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." @default.
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• W1964060612 date "2011-05-01" @default.
• W1964060612 modified "2023-10-04" @default.
• W1964060612 title "Assessing the solvation mechanism of C60(OH)24 in aqueous solution" @default.
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• W1964060612 doi "https://doi.org/10.1016/j.cplett.2011.03.080" @default.
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