MEMPHYS - Center for Biomembrane Physics , Odense M, 5230, Kingdom of Denmark.
J Phys Chem B. 2014 Mar 27;118(12):3378-84. doi: 10.1021/jp4116639. Epub 2014 Mar 13.
Atomistic molecular dynamics simulations were employed to investigate the solvation properties of the fullerene C60 in binary water/dimethyl sulfoxide (DMSO) mixtures. Structural analysis indicates a preferential solvation with the predominance of DMSO molecules in the first solvation shell for the solutions with low concentrations of DMSO. PMF calculations indicate a maximization of the hydrophobic interaction at low concentrations of DMSO. The contact minima indicate a tendency of aggregation of these nanostructures in water/DMSO mixtures and in the both pure solvents. The free energy of solvation suggests that the hydrophobicity of the fullerene increases monotonically with the increase of DMSO concentration. This result is incompatible with the polarity of DMSO, since it was expected that increasing the concentration of DMSO entailed an increase of C60 solubility.
采用原子分子动力学模拟研究了富勒烯 C60 在二元水/二甲基亚砜（DMSO）混合物中的溶剂化性质。结构分析表明，对于 DMSO 浓度较低的溶液，优先溶剂化，第一溶剂化壳层中主要是 DMSO 分子。PMF 计算表明，在 DMSO 浓度较低时，疏水相互作用最大化。接触最小值表明这些纳米结构在水/DMSO 混合物以及在两种纯溶剂中都有聚集的趋势。溶剂化自由能表明，富勒烯的疏水性随 DMSO 浓度的增加而单调增加。这一结果与 DMSO 的极性不兼容，因为预计随着 DMSO 浓度的增加，C60 的溶解度会增加。
