摘要
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。
A multi-scale simulation is presented to study the polymer membrane containing small amount of solvent. Firstly, mesoscopic structure of polymer membrane that contain small amount of solvent was predicted by dissipative particle dynamic （DPD） simulation. In this method, a mesoscopic structure is represented using a coarse-gained model in which the soft spherical particle is roughly 0. 7 nm in diameter. The interaction parameters of Flory-Huggins theory are estimated by calculating cohesive energy between each component. Secondly, an atomistic structure of the polymer membrane is generated by mapping atoms to the concentration profile of each component using Hybrid Monte Carlo technique. Then, a molecular dynamics simulation is performed. The self-diffusion coefficients of solvent molecule are calculated with respect to the solvent content.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2009年第1期57-61,共5页
Computers and Applied Chemistry
