物理化学学报 >> 2016, Vol. 32 >> Issue (9): 2255-2263.doi: 10.3866/PKU.WHXB201605264

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BIC和HA体系的氢键驱动的HOPG表面手性自组装分子动力学模拟

王云赫1,秦圆1,姚曼1,*(),王旭东1,李淑颖2,王栋2,陈婷2   

  1. 1 大连理工大学材料科学与工程学院,辽宁大连116024
    2 中国科学院化学研究所,北京100190
  • 收稿日期:2016-04-18 发布日期:2016-09-08
  • 通讯作者: 姚曼 E-mail:yaoman@dlut.edu.cn

Molecular Dynamics Simulation of a Chiral Self-Assembled Structure of a BIC and HA System on a HOPG Surface Driven by Hydrogen Bonds

Yun-He WANG1,Yuan QIN1,Man YAO1,*(),Xu-Dong WANG1,Shu-Ying LI2,Dong WANG2,Ting CHEN2   

  1. 1 School of Materials Science and Engineering, Dalian University of Technology, Dalian 116024, Liaoning Province, P. R. China
    2 Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, P. R. China
  • Received:2016-04-18 Published:2016-09-08
  • Contact: Man YAO E-mail:yaoman@dlut.edu.cn

摘要:

5-(苄氧基)-间苯二甲酸衍生物(BIC)与庚醇(HA)分子在高定向热解石墨(HOPG)表面吸附,通过氢键等弱相互作用会形成具有手性特征的二维网络结构。对该过程进行分子动力学模拟,通过几何结构、能量、氢键数目、氢键键长、氢键键角等特征性参数的定量分析,并与实验结果比照,进行氢键与手性自组装结构的形成趋势和稳定性的相关性研究。

关键词: 手性, 自组装, 分子动力学, 氢键

Abstract:

5-(Benzyloxy)-isophthalic acid (BIC) derivatives and heptanol (HA) molecules adsorb on a highly oriented pyrolytic graphite (HOPG) surface. The surface forms a 2D network structure through weak hydrogen bond interactions. We used molecular dynamics to simulate this adsorption process and perform quantitative analysis of the characteristic parameters, such as the structure geometry, amount of energy, and the number, length and angle of the hydrogen bonds. We compared these results with the experimental result and performed correlational research on the forming tendency and stability between the hydrogen bonds and the chiral selfassembled structure.

Key words: Chiral, Self-assembly, Molecular dynamics, Hydrogen bond

MSC2000: 

  • O641.3