State Key Laboratory of Materials-Oriented Chemical Engineering, College of Chemistry and Chemical Engineering, Nanjing University of Technology, Nanjing 210009, China.
J Phys Chem B. 2012 Oct 4;116(39):12048-56. doi: 10.1021/jp3043939. Epub 2012 Aug 17.
Self-assembly of amphiphilic molecules on the surfaces of nanoscale materials has an important application in a variety of nanotechnology. Here, we report a coarse-grained molecular dynamics simulation on the structure and morphology of the nonionic surfactant, n-alkyl poly(ethylene oxide) (PEO), adsorbed on planar graphene nanostructures. The effects of concentration, surfactant structure, and size of graphene sheet are explored. Because of the finite dimension effect, various morphological hemimicelles can be formed on nanoscale graphene surfaces, which is somewhat different from the self-assembly structures on infinite carbon surfaces. The aggregate morphology is highly dependent on the concentration, the chain lengths, and the size of graphene nanosheets. For the nonionic surfactant, the PEO headgroups show strong dispersion interaction with the carbon surface, leading to a side edge adsorption behavior. This simulation provides insight into the supramolecular self-assembly nanostructures and the adsorption mechanism for the nonionic surfactants aggregated on graphene nanostructures, which could be exploited to guide fabrication of graphene-based nanocomposites.
两亲分子在纳米材料表面的自组装在各种纳米技术中有重要应用。在这里，我们报告了关于非离子表面活性剂 n- 烷基聚（环氧乙烷）（PEO）在平面石墨烯纳米结构上吸附的结构和形态的粗粒分子动力学模拟。研究了浓度、表面活性剂结构和石墨烯片尺寸的影响。由于有限的维度效应，各种形态的半胶束可以在纳米级石墨烯表面形成，这与在无限碳表面上的自组装结构有些不同。聚合形态高度依赖于浓度、链长和石墨烯纳米片的尺寸。对于非离子表面活性剂，PEO 头基与碳表面表现出强烈的分散相互作用，导致边缘吸附行为。这种模拟为非离子表面活性剂在石墨烯纳米结构上聚集的超分子自组装纳米结构和吸附机制提供了深入的了解，这可以用来指导基于石墨烯的纳米复合材料的制备。
