PEO-PPO-PEO水溶液体系胶束化及凝胶化行为的耗散粒子动力学模拟

摘要

Dissipative particle dynamics(DPD) simulation was used to study the micellization and gelation behavior of triblock copolymer poly (ethylene oxide)-poly (propylene oxide)-poly (ethylene oxide) (PEO-PPO-PEO) in solution.The critical micellization concentration and the critical gelation concentration were obtained for the system at 298 K.The shape of the micelles was spherical as the concentration was below 40％ (mass fraction),in accordance with experimental results.Furthermore,the effect of the length of PEO block on micelle shape and gelation behavior was studied.For block copolymer with short length of PEO block,the prolate ellipsoid micelles formed more easily.Moreover,the critical gelation concentration decreased with increasing the length of PEO block.%采用耗散粒子动力学(Dissipative particle dynamics,DPD)模拟方法研究了三嵌段共聚物聚氧乙烯-聚氧丙烯-聚氧乙烯(PEO-PPO-PEO)的胶束化和凝胶化行为.通过模拟得到了F127(EO99 PO65 EO99)水溶液的临界胶束浓度和临界凝胶浓度.结果发现,在298 K、质量分数低于40％时,F127水溶液中形成的胶束形状均为球形.此外,进一步研究了亲水嵌段长度对胶束结构及凝胶形成浓度的影响,结果发现,亲水嵌段越短,越有利于长椭球状胶束的形成,而临界凝胶浓度随着亲水嵌段PEO长度的增加而降低.