Acta Phys. -Chim. Sin. ›› 2016, Vol. 32 ›› Issue (9): 2255-2263.doi: 10.3866/PKU.WHXB201605264

• ARTICLE • Previous Articles     Next Articles

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


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


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