高等学校化学学报 ›› 2010, Vol. 31 ›› Issue (9): 1827.

• 研究论文 • 上一篇    下一篇

三嵌段共聚物EO20PO70EO20相分离行为的耗散粒子动力学模拟

陈燕1, 钟璟1, 黄维秋2, 陈若愚1, 胡文虎1, 陈正隆3   

  1. 1. 常州大学化学化工学院, 江苏省精细石油化工重点实验室, 常州 213164;
    2. 常州大学机械与能源工程学院, 常州 213016; 3. 台湾中山大学化学系, 高雄 80424
  • 收稿日期:2010-02-19 出版日期:2010-09-10 发布日期:2010-09-10
  • 通讯作者: 钟璟, 女, 博士, 教授, 主要从事膜分离及分子模拟研究. E-mail: zhongjing1972@hotmail.com
  • 基金资助:

    国家自然科学基金(批准号: 20805021)、江苏省自然科学基金(批准号: BK2009580, BK2008143)和常州市青年人才基金(批准号: CQ2008003)资助.

Simulation on the Phase Separation Behavior of Triblock Copolymers EO20PO70EO20 by Dissipative Particle Dynamics

CHEN Yan1, ZHONG Jing1*, HUANG Wei-Qiu2, CHEN Ruo-Yu1, HU Wen-Hu1, CHEN Cheng-Lung3   

  1. 1. College of Chemistry and Chemical Engineering, Changzhou University, Changzhou 213164, China;
    2. College of Mechanical and Energy Engineering, Changzhou University, Changzhou 213016, China;
    3. Department of Chemistry, National Sun Yat-sen University, Kaohsiung 80424, Taiwan, China
  • Received:2010-02-19 Online:2010-09-10 Published:2010-09-10
  • Contact: ZHONG Jing. E-mail: zhongjing1972@hotmail.com
  • Supported by:

    国家自然科学基金(批准号: 20805021)、江苏省自然科学基金(批准号: BK2009580, BK2008143)和常州市青年人才基金(批准号: CQ2008003)资助.

摘要: 采用耗散粒子动力学(DPD)方法研究了嵌段共聚物EO20PO70EO20(P123)在水、乙醇/水溶液及二氧化硅溶胶体系中的相分离行为. 不同质量分数的P123在水溶液中共形成4种相分离状态: 球状胶束(10%); 椭球胶束(20%)、棒状胶束(30%)和三维立方胶束(50%). 在模板剂质量分数为10%的乙醇/水溶液中, 模板剂胶束稳定性随着乙醇含量的增加而变差. 在二氧化硅溶胶体系中, 模板剂质量分数低于5%时无胶束形成; 模板剂质量分数增至10%时, P123发生相分离形成三维球状胶束; 随着模板剂质量分数的进一步增加, 模板剂分子夹含着水分子形成三维椭球状结构(20%)、三维立方结构(40%)和层状结构(60%). 模拟结果与实验结果一致, 说明DPD模拟可以从计算角度推测模板剂对介孔材料结构的影响.

关键词: 耗散粒子动力学, EO20PO70EO20, 乙醇/水溶液, 二氧化硅溶胶体系, 相分离

Abstract: Mesoporous materials were synthesized by template possess regular channel structure, narrow pore size distribution and high surface area, which are greatly related to the self-assembly of template. In order to investigate the template aggregates in the preparation process of mesoporous materials, dissipative particle dynamics(DPD) was adopted to simulate phase behaviors of EO20PO70EO20(P123) in water, ethanol/water solutions and silica sol. In the aqueous solution, P123 formed different morphologies at different mass fractions and four aggregation types were observed: spherical micelle(10% P123), ellipsoid micelle(20% P123), cylindrical micelle(30% P123) and 3D-cubic phase(50% P123). In the ethanol/water system, the stability of template micelles decreased with the increasing of ethanol concentration. In the silica sol, the micelle did not form when the mass fraction of P123 was less than 5%; the 3D spherical structure was observed when the mass fraction of P123 increased to 10%; and the 3D ellipsoid structure(20%), 3D-cubic phase(40%) and lamellar phase(60%) formed with the increasing of P123 mass fraction. Simulation results obtained in this work consisted with the experimental data reported in the literatures, which indicated that DPD simulation method can be used to study the influence of template on the structure of mesoporous material and guide the preparation of mesoporous material.

Key words: Dissipative particle dynamics, EO20PO70EO20, Ethanol/water solution, Silica sol, Phase separation

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