基于分子模型的支化聚合物流变性能模拟  

Brownian Dynamics Simulation of Rheological Properties of Branched Polymer Based on Molecular Model

作　　者：闵志宇[1] 沈俊芳[1,2] 申长雨[2] 曹伟[2] 刘春太[2] 

机构地区：[1]洛阳理工学院材料科学与工程学院,河南洛阳471023 [2]郑州大学橡塑模具国家工程中心,河南郑州450002

出　　处：《高分子材料科学与工程》2017年第1期109-112,118,共5页Polymer Materials Science & Engineering

基　　金：河南省教育厅高等学校重点科研项目(13A130790);河南省基础与前沿技术研究项目(162300410265);国家自然科学基金面上项目(11272291);河南省科技攻关项目(高新)(152102210122)

摘　　要：通过布朗(Brown)动力学方法模拟了有限伸展非线性弹性(FENE)珠-簧链支化聚合物分子模型在稳态和瞬态剪切流场中的运动,得到分子构象信息,同时对支化聚合物分子力场进行计算分析,模拟支化聚合物流变性质,研究支链长度、弹簧模型参数和剪切速率等对该模型定常与非定常流变性质的影响。结果表明,珠簧链模型能够较好地描述支化聚合物分子结构,随支链长度的增加,支化聚合物黏度升高,随剪切速率的升高,伴随有假塑性剪切变稀现象发生,并且弹簧拉伸常数不同,支化聚合物黏度稳态值也不同。Finitely extensible nonlinear elastic （FENE） bead-spring chain model for dilute solutions of branched polymer molecules in Newtonian solvent was employed to describe the bead-bead interaction within a molecule. Brownian dynamics simulation was used to capture the steady state and transient rheological behavior of branched polymer. The simulations included examination of the effects of viscosity depending on length of the branching chain, spring parameter and shear rate. The flow situations and the rheological material functions were investigated. The results of shear flow simulation show that the shear viscosity increases with the increasing length of branch chain, and displays shear-thinning. Moreover, a large difference on the theological response to different finite extensibility length was observed in this study.

关 键 词：Brown动力学 FENE珠簧链 流变性能 分子模型 支化聚合物 

分 类 号：O631.21[理学—高分子化学]