P123(PEO20-PPO70-PEO20)嵌段共聚物水溶液物理凝胶化行为的耗散粒子动力学模拟

高等学校化学学报 ›› 2009, Vol. 30 ›› Issue (12): 2455.

P123(PEO₂₀-PPO₇₀-PEO₂₀)嵌段共聚物水溶液物理凝胶化行为的耗散粒子动力学模拟

赵英, 谢宇, 吕中元, 孙家锺

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 130023

收稿日期:2009-02-23 出版日期:2009-12-10 发布日期:2009-12-10
通讯作者: 吕中元, 男, 博士, 教授, 博士生导师, 主要从事高分子凝聚态物理及计算机模拟方面的研究. E-mail: luzhy@jlu.edu.cn
基金资助:
国家自然科学基金(批准号: 20774036)、霍英东教育基金(批准号: 114018)以及吉林大学 “985工程”研究生创新基金(批准号: 20080224)资助.

Dissipative Particle Dynamics Simulation of Physical Gelation Behavior of P123(PEO₂₀-PPO₇₀-PEO₂₀) Block Copolymer Aqueous Solution

ZHAO Ying, XIE Yu, LU Zhong-Yuan*, SUN Chia-Chung

State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China

Received:2009-02-23 Online:2009-12-10 Published:2009-12-10
Contact: LU Zhong-Yuan. E-mail: luzhy@jlu.edu.cn
Supported by:
国家自然科学基金(批准号: 20774036)、霍英东教育基金(批准号: 114018)以及吉林大学 “985工程”研究生创新基金(批准号: 20080224)资助.

摘要/Abstract

摘要：

采用耗散粒子动力学(Dissipative particle dynamics, DPD)方法研究了P123(PEO₂₀-PPO₇₀-PEO₂₀)嵌段共聚物水溶液常温下的物理凝胶化行为. 在体积分数(2%~10%)较低时, P123在水溶液中形成球形胶束. 当P123的水溶液体积分数升高到20%时, 会形成柱状胶束. 在P123的水溶液体积分数为30%和40%时, 观察到具有三维网络结构的凝胶. 这些模拟结果不仅与实验结果一致, 而且证明了耗散粒子动力学方法是一种非常适合研究物理凝胶化行为的重要方法. 另外, 在P123的水溶液体积分数为40%时, 研究了凝胶随着时间发展的形成过程.

关键词: P123(PEO20-PPO70-PEO20)嵌段共聚物; 物理凝胶; 耗散粒子动力学模拟

Abstract:

Dissipative particle dynamics(DPD) method was used to study the physical gelation behavior of P123(PEO₂₀-PPO₇₀-PEO₂₀) block copolymer aqueous solution at room temperature. P123 in aqueous solution forms spherical micelles at lower volume fractions(2%—10%). When the volume fraction of P123 is increased to 20%, cylindrical micelles are formed. The gels with three dimensional network structures are observed when the volume fraction of P123 are 30% and 40%. These simulation results are consistent with the experiments. We find that dissipative particle dynamics simulation method is an important and suitable method to study physical gelation behaviour.

Key words: P123(PEO20-PPO70-PEO20) block copolymer; Physical gel; Dissipative particle dynamics simulation

TrendMD:

赵英, 谢宇, 吕中元, 孙家锺. P123(PEO₂₀-PPO₇₀-PEO₂₀)嵌段共聚物水溶液物理凝胶化行为的耗散粒子动力学模拟. 高等学校化学学报, 2009, 30(12): 2455.

ZHAO Ying, XIE Yu, LU Zhong-Yuan*, SUN Chia-Chung. Dissipative Particle Dynamics Simulation of Physical Gelation Behavior of P123(PEO₂₀-PPO₇₀-PEO₂₀) Block Copolymer Aqueous Solution. Chem. J. Chinese Universities, 2009, 30(12): 2455.

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P123(PEO₂₀-PPO₇₀-PEO₂₀)嵌段共聚物水溶液物理凝胶化行为的耗散粒子动力学模拟

Dissipative Particle Dynamics Simulation of Physical Gelation Behavior of P123(PEO₂₀-PPO₇₀-PEO₂₀) Block Copolymer Aqueous Solution

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