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根据PA分子基团的化学性质和粒子大小,将PA分子分成DPD粒子,将适当大小的水簇视为溶剂粒子,克服了模拟技巧的困难,首次用耗散粒子动力学(dissipative particle dynamics,DPD)方法模拟了两亲性肽分子PA的自组装相行为。模拟结果表明:在水溶剂的辅助下,在三维纤维状的圆柱聚合体中,这些分子能进行自组装。DPD的模拟结果受溶剂珠粒的大小、温度及PA与溶剂的比例等多种因素的影响。研究同时发现,在圆筒状纤维中,使用5～9个水簇的溶剂粒子可得到PA分子的聚合体。形成纳米纤维聚合体的条件是PA与水珠粒的比值大于1:6,温度高于340 K。筒状聚合体直径的估计值符合实验测量值。
According to the chemical nature of PA molecular groups and particle size, the PA molecule is divided into DPD particles and the appropriate size of water cluster is considered as solvent particles, which overcomes the difficulties of simulation technique. For the first time, dissipative particle dynamics (DPD) ) Method to simulate the self-assembly phase behavior of the amphipathic peptide PA. The simulation results show that these molecules can self-assemble in three-dimensional fibrous columnar polymers with the aid of aqueous solvents. The simulation results of DPD are influenced by many factors such as the size of solvent beads, the temperature and the ratio of PA to solvent. The study also found that in the cylindrical fibers, the use of 5-9 water clusters of solvent particles can be PA polymer molecules. The conditions for forming a nanofiber polymer are that the PA to water bead ratio is greater than 1: 6 and the temperature is above 340K. The estimate of the diameter of the cylindrical polymer conforms to the experimental measurements.