基于卤键的谢尔宾斯基三角分形自组装的模拟研究（英文）

发布时间：2018-06-29 05:37

本文选题：自组装 + 蒙特卡罗模拟　；参考：《物理化学学报》2017年03期

【摘要】：采用粗粒化的格点模型和蒙特卡罗方法,对在三角网格表面通过自组装形成了谢尔宾斯基三角分形结构进行了模拟研究。研究发现,对称和非对称基元都可以自发形成谢尔宾斯基三角分形结构,然而对于非对称分子的对映异构体的混合物,由于大量的具有竞争性的三元节点的出现,很难形成更高阶的分形结构。我们还发现,分形结构在表面覆盖度低的时候才会出现,而且对温度较为敏感。此外,为了检测是否可以通过分子设计来控制组装途径和结果,我们通过使用与组装基元不同的模板来实现对自组装过程和结果的控制。其中,模板作为"催组剂"诱导自组装,但不会出现在最终的组装结构中。
[Abstract]:The lattice model of coarse granulation and Monte Carlo method are used to simulate the formation of Schelbinski triangular fractal structure on the surface of triangular mesh by self-assembly. It is found that both symmetric and asymmetric elements can spontaneously form Schelbinski trigonometric fractal structure. However, for mixtures of enantiomers of asymmetric molecules, due to the presence of a large number of competitive ternary nodes, It is difficult to form higher-order fractal structures. We also find that the fractal structure only appears when the surface coverage is low and is sensitive to temperature. In addition, in order to detect whether the molecular design can control the assembly path and results, we control the self-assembly process and results by using different templates from the assembly unit. The template acts as a "catalyst" to induce self-assembly, but does not appear in the final assembly structure.
【作者单位】：北京大学化学与分子工程学院理论与计算化学研究所北京分子科学国家实验室;北京大学生物动态成像中心;
【基金】：supported by the National Natural Science Foundation of China(91427304,21573006,U1430237,21233002,21125311) National Key Basic Research Program of China(973)(2012CB917304)~~
【分类号】：O641.3

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