Monte Carlo模拟研究剪切对嵌段共聚物溶液溶胶-凝胶转变行为的影响

doi:10.7503/cjcu20140027

高等学校化学学报 ›› 2014, Vol. 35 ›› Issue (5): 1068.doi: 10.7503/cjcu20140027

Monte Carlo模拟研究剪切对嵌段共聚物溶液溶胶-凝胶转变行为的影响

李良一¹, 李占伟¹, 付翠柳¹, 孙昭艳¹(), 安立佳¹, 孙延波²()

1. 中国科学院长春应用化学研究所, 高分子物理与化学国家重点实验室, 长春 130022
2. 吉林大学理论化学研究所, 理论化学计算国家重点实验室, 长春 130021

收稿日期:2014-01-09 出版日期:2014-05-10 发布日期:2014-03-24
作者简介:联系人简介: 孙昭艳, 女, 博士, 研究员, 主要从事高分子物理研究. E-mail:zysun@ciac.ac.cn; 孙延波, 男, 博士, 副教授, 主要从事物理化学研究. Email: syb@jlu.edu.cn
基金资助:
吉林省产业技术研究与开发专项项目(批准号: JF2012C022-4)、国家自然科学基金(批准号: 21122407, 21104082, 21104084)和国家“九七三”计划项目(批准号: 2012CB821500)资助

Monte Carlo Simulation of the Shear Effects on the Sol-gel Transition of Block Copolymers in Solution^†

LI Liangyi¹, LI Zhanwei¹, FU Cuiliu¹, SUN Zhaoyan^1,^*(), AN Lijia¹, SUN Yanbo^2,^*()

1. State Key Laboratory of Polymer Physics and Chemistry, Changchun Institute of Applied Chemistry,Chinese Academy of Sciences, Changchun 130022, China
2. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry,Jilin University, Changchun 130021, China

Received:2014-01-09 Online:2014-05-10 Published:2014-03-24
Contact: SUN Zhaoyan,SUN Yanbo E-mail:zysun@ciac.ac.cn;syb@jlu.edu.cn
Supported by:
† Supported by the Special Fund Project for the Research and Development of Industrial Technology Supported by Jilin Province, China(No.JF2012C022-4), the National Natural Science Foundation of China(Nos.21122407, 21104082, 21104084) and the National Basic Research Program of China(No.2012CB821500)

摘要/Abstract

摘要：

利用非平衡态Monte Carlo模拟方法, 研究了剪切对ABA遥爪型三嵌段共聚物在选择性溶剂中溶胶-凝胶转变行为的影响. 结果表明, 一定程度的剪切流场会促使溶胶-凝胶转变浓度向低浓度方向移动. 计算了剪切下体系的结构信息, 包括链构型的分布、胶束的聚集数和数目、胶束簇的聚集数和数目、单链的平均尺寸和拉伸程度. 结果表明, 剪切使分子链沿着剪切方向被拉伸, 导致分子链的尺寸变大, 使体系中的分子链有更大几率可以形成桥型链, 进而促进体系发生溶胶-凝胶转变.

关键词: 非平衡态Monte Carlo模拟, 剪切场, 溶胶-凝胶转变, ABA遥爪型三嵌段共聚物

Abstract:

By using nonequilibrium Monte Carlo simulation approach, the shearing effects on the sol-gel transition of ABA telechelic triblock copolymers in a B block selective solvent were investigated. The simulation results show that the shear makes the sol-gel transition concentration area shifting to lower concentrations. Microscopic structure properties of the solution under shearing were simulated, such as the fractions of chains with different conformations, micelle aggregation number and micelle number, cluster aggregation number and cluster number, average size of a single chain and the stretching degree of chains. The shear makes polymer chains stretched, so telechelic chains have more opportunity to form bridge conformation, which might be the reason why a certain extent shear promotes the sol-gel transition process.

Key words: Nonequilibrium Monte Carlo simulation, Shear flow, Sol-gel transition, ABA telechelic triblock copolymer

中图分类号:

O631

TrendMD:

李良一, 李占伟, 付翠柳, 孙昭艳, 安立佳, 孙延波. Monte Carlo模拟研究剪切对嵌段共聚物溶液溶胶-凝胶转变行为的影响. 高等学校化学学报, 2014, 35(5): 1068.

LI Liangyi, LI Zhanwei, FU Cuiliu, SUN Zhaoyan, AN Lijia, SUN Yanbo. Monte Carlo Simulation of the Shear Effects on the Sol-gel Transition of Block Copolymers in Solution^†. Chem. J. Chinese Universities, 2014, 35(5): 1068.

图/表 7

Fig.1 Schematic representation of simulation box showing the coordinate system and a simple steady shear flow

Fig.2 Simulation snapshots for A4B16A4 triblock copolymer solutions with Γ0=0^ (A) φ=0.01; (B) φ=0.03; (C) φ=0.05; (D) φ=0.10.

Fig.3 Percolation probability p(φ) plotted against the polymer concentration φ^The lines are Sigmoidal fit lines. a. Γ0=0; b. Γ0=0.001; c. Γ0=0.0025.

Fig.4 Fraction of different chain conformation for free chain ff(A), dangling chain fd(B), bridge chain fb(C) and loop chain fl(D) plotted against polymer concentration^a. Γ0=0; b. Γ0=0.001; c. Γ0=0.0025.

Fig.5 Number of micelles, nm(A) and the number average aggregate number of micelles wm(B) as a function of polymer concentration^a. Γ0=0; b. Γ0=0.001; c. Γ0=0.0025.

Fig.6 Number of clusters, nc(A) and wc(B) as a function of polymer concentration^a. Γ0=0; b. Γ0=0.001; c. Γ0=0.0025.

Fig.7 Mean square radius of gyration <Rg2> as a function of polymer concentration under different reduced shear rates(A), and the flow component <Gxx>, the gradient component <Gyy>, and the vorticity component <Gyy> of radius of gyration as a function of polymer concentration(B)^(A)a. Γ0=0; b. Γ0=0.001; c. Γ0=0.0025; (B) a. <Gxx>; b. <Gyy>; c. <Gzz>.

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Monte Carlo模拟研究剪切对嵌段共聚物溶液溶胶-凝胶转变行为的影响

Monte Carlo Simulation of the Shear Effects on the Sol-gel Transition of Block Copolymers in Solution^†

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Monte Carlo模拟研究剪切对嵌段共聚物溶液溶胶-凝胶转变行为的影响

Monte Carlo Simulation of the Shear Effects on the Sol-gel Transition of Block Copolymers in Solution†

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Monte Carlo Simulation of the Shear Effects on the Sol-gel Transition of Block Copolymers in Solution^†