PDF(Pubmed)
Abstract：
Fullerene-based amphiphiles are new types of monomers that form self-assemblies with profound applications. The conical fullerene amphiphiles (CFAs) have attracted attention for their uniquely self-assembled structures and have opened up a new field for amphiphile research. The CFAs and CFAs with different substances embedded in cavities are designed and their self-assembly behaviors are investigated using molecular dynamics (MD) simulations. The surface and internal structures of the micelles are analyzed from various perspectives, including micelle size, shape, and solvent-accessible surface area (SASA). The systems studied are all oblate micelles. In comparison, embedding Cl- or embedding Na+ in the cavities results in larger micelles and a larger deviation from the spherical shape. Two typical configurations of fullerene surfactant micelles, quadrilateral plane and tetrahedral structure, are presented. The dipole moments of the fullerene molecules are also calculated, and the results show that the embedded negatively charged Cl- leads to a decrease in the polarity of the pure fullerene molecules, while the embedded positively charged Na+ leads to an increase.
摘要：
基于富勒烯的两亲物是形成具有深远应用的自组装体的新型单体。锥形富勒烯两亲物（CFAs）以其独特的自组装结构而备受关注，为两亲物的研究开辟了新的领域。设计了具有嵌入腔中的不同物质的CFA和CFA，并使用分子动力学（MD）模拟研究了它们的自组装行为。从不同角度分析了胶束的表面和内部结构,包括胶束大小，形状,和溶剂可及表面积(SASA)。所研究的体系都是扁形胶束。相比之下,在空腔中嵌入Cl-或嵌入Na会导致更大的胶束和与球形形状的更大偏差。富勒烯表面活性剂胶束的两种典型构型,四边形平面和四面体结构，被呈现。还计算了富勒烯分子的偶极矩，结果表明，嵌入的带负电荷的Cl-导致纯富勒烯分子的极性降低，而嵌入的带正电荷的Na+导致增加。
