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

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。

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

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.