Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai 400076, India.
J Chem Phys. 2017 Feb 21;146(7):074501. doi: 10.1063/1.4975230.
Molecular dynamics simulations of fullerene and fullerols [C(OH), where n = 2-30] in aqueous solutions have been performed for the purpose of obtaining a detailed understanding of the structural and dynamic properties of these nanoparticles in water. The structures, dynamics and hydration free energies of the solute molecules in water have been analysed. Radial distribution functions, spatial density distribution functions and hydrogen bond analyses are employed to characterize the solvation shells of water around the central solute molecules. We have found that water molecules form two solvation shells around the central solute molecule. Hydrogen bonding in the bulk solvent is unaffected by increasing n. The large decrease in solvation enthalpies of these solute molecules for n > 14 enhances solubilisation. The diffusion constants of solute molecules decrease with increasing n. The solvation free energy of C in water is positive (52.8 kJ/mol), whereas its value for C(OH) is highly negative (-427.1 kJ/mol). The effects of surface hydroxylation become more dominant once the fullerols become soluble.
已对富勒烯和富勒醇 [C(OH)，其中 n = 2-30] 在水溶液中的分子动力学模拟进行了研究，目的是深入了解这些纳米粒子在水中的结构和动态特性。分析了溶质分子在水中的结构、动力学和水合自由能。径向分布函数、空间密度分布函数和氢键分析用于表征中心溶质分子周围的溶剂化壳。我们发现水分子在中心溶质分子周围形成两个溶剂化壳。随着 n 的增加，氢键在主体溶剂中不受影响。对于 n > 14 的这些溶质分子，溶剂化焓的大幅下降增强了其溶解度。溶质分子的扩散常数随 n 的增加而降低。C 在水中的溶剂化自由能为正（52.8 kJ/mol），而 C(OH) 的值则为高度负（-427.1 kJ/mol）。一旦富勒醇变得可溶，表面羟化的影响变得更加显著。
