Now showing items 1-5 of 5

    • Assessing the solvation mechanism of C-60(OH)(24) in aqueous solution 

      Maciel, Cleiton; Fileti, Eudes Eterno [UNIFESP]; Rivelino, Roberto (Elsevier B.V., 2011-05-09)
      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 ...
    • Does the Like Dissolves Like Rule Hold for Fullerene and Ionic Liquids? 

      Chaban, Vitaly V.; Maciel, Cleiton; Fileti, Eudes Eterno [UNIFESP] (Springer, 2014-06-01)
      Over 150 solvents have been probed to dissolve light fullerenes, but with a quite moderate success. We uncover unusual mutual polarizability of C-60 fullerene and selected room-temperature ionic liquids, which can be applied ...
    • Molecular interactions between fullerene C-60 and ionic liquids 

      Maciel, Cleiton; Fileti, Eudes Eterno [UNIFESP] (Elsevier B.V., 2013-05-01)
      Structural and energetic aspects of solvation of fullerene C-60 in ionic liquids at room temperature were analyzed by using atomistic molecular dynamics simulations. Ethylammonium Nitrate (EAN) and 1-Butyl-3-Methylimidazolium ...
    • Prediction of the Hydration Properties of Diamondoids from Free Energy and Potential of Mean Force Calculations 

      Maciel, Cleiton; Malaspina, Thaciana [UNIFESP]; Fileti, Eudes E. [UNIFESP] (Amer Chemical Soc, 2012-11-15)
      Molecular dynamics simulations were used to predict the thermodynamical properties of the hydration process of the adamantane, diamantane, and trimantane, the first three members of the series of diamondoids. Free energy ...
    • Solvent Polarity Considerations Are Unable to Describe Fullerene Solvation Behavior 

      Chaban, Vitaly V.; Maciel, Cleiton; Fileti, Eudes Etemo [UNIFESP] (Amer Chemical Soc, 2014-03-27)
      Atomistic molecular dynamics simulations were employed to investigate the solvation properties of the fullerene C-60 in binary water/dimethyl sulfoxide (DMSO) mixtures. Structural analysis indicates a preferential solvation ...