中文摘要：

为了考察meso-四（4-磺酸基苯基）卟啉的聚集行为,本文采用分子动力学模拟方法研究了meso-四（4-磺酸基苯基）卟啉所形成的二聚体结构,并考察了离子强度对meso-四（4-磺酸基苯基）卟啉聚集的影响。结果发现,未质子化的meso-四（4-磺酸基苯基）卟啉H2TPPS44-不能形成二聚体;而质子化的meso-四（4-磺酸基苯基）卟啉H4TPPS42-能够形成稳定的二聚体,且静电相互作用是其二聚体形成的主要驱动力。加入适量浓度的KCl能增强H4TPPS42-分子间的静电相互作用,促进H4TPPS42-分子聚集。

英文摘要：

In order to investigate meso-tetra（4-sulfonatophenyl） porphyrin aggregation behavior, the aggregates structure of meso- tetra（4-sulfonatophenyl） porphyrin and the effect of ionic strength on the aggregation were investigated using molecular dynamics simulation. The results show that the unprotonated meso-tetra（4-sulfonatophenyl） porphyrin H2TPPS44- cannot aggregate. The protonated form H4TPPS42- is easy to form aggregates, and the main driving force of aggregating is the electrostatic interaction. KCI with appropriate concentration can enhance the electrostatic interaction between the porphyrins and promote the aggregation of H4TPPS42-.