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利用耗散力动力学(DPD)模拟,研究只有少量溶剂之下,甲基丙烯酸甲酯-丙烯酰胺杯芳烃聚合物膜的介观结构。溶剂包括氯仿(CHCl_3)和四氢呋喃(THF)。在DPD模拟中,聚合物和溶剂分子采用粗粒化模型。Flory-Huggins理论中的相互作用参数χ是用计算组分之间的内聚能而求。模拟得到了不同溶剂与丙烯酰胺杯芳烃(CA)以及甲基丙烯酸甲酯(PMMA)之间的斥力参数。在DPD模拟得到的介观结构的基础上,根据溶剂、甲基丙烯酸甲酯(PMMA)及杯芳烃的浓度分布曲线,通过杂化蒙特卡罗(Hybrid Monte Carlo)方法映射,求得溶剂存在下聚合物的微观结构。通过分子力学(MM)和分子动力学(MD)计算求得径向分布函数以及溶剂的自扩散系数。
Using dissipative force dynamics (DPD) simulation, the mesoscopic structure of a methyl methacrylate-acrylamide calixarene polymer membrane was studied with only a small amount of solvent. Solvents include chloroform (CHCl 3) and tetrahydrofuran (THF). In the DPD simulation, the polymer and solvent molecules adopt a coarse-grained model. The interaction parameter χ in Flory-Huggins theory is calculated by calculating the cohesive energy between the components. The repulsion parameters between different solvents and acrylamide calixarene (CA) and methyl methacrylate (PMMA) were obtained. Based on the mesoscopic structure obtained from DPD simulation, the hybrid Monte Carlo method was used to map the concentration distribution of solvent, methyl methacrylate (PMMA) and calixarene in the presence of solvent Microstructure of polymer. The radial distribution function and the solvent self-diffusion coefficient were calculated by molecular mechanics (MM) and molecular dynamics (MD) calculations.