高等学校化学学报 ›› 2011, Vol. 32 ›› Issue (8): 1845.

• 研究论文 • 上一篇    下一篇

均聚物链吸附在胶束表面上的非平衡态耗散粒子动力学

李延春,刘鸿,黄旭日,孙家锺   

  1. 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:2010-09-27 修回日期:2010-12-10 出版日期:2011-08-10 发布日期:2011-07-19
  • 通讯作者: 黄旭日 E-mail:huangxr@mail.jlu.edu.cn
  • 基金资助:

    国家自然科学基金(批准号: 20773048, 21073075)资助.

Dissipative Particle Dynamics Study of Homopolymer Adsorb on Micelle in Non-equilibrium State

LI Yan-Chun, LIU Hong, HUANG Xu-Ri*, SUN Chia-Chung   

  1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China
  • Received:2010-09-27 Revised:2010-12-10 Online:2011-08-10 Published:2011-07-19
  • Contact: HUANG Xu-Ri E-mail:huangxr@mail.jlu.edu.cn
  • Supported by:

    国家自然科学基金(批准号: 20773048, 21073075)资助.

摘要: 利用平衡态耗散粒子动力学(Dissipative Particle Dynamics, DPD)方法,研究了嵌段共聚物自组装形成胶束以及均聚物链在其表面的吸附。进一步采用非平衡态耗散粒子动力学(Non-Equilibrium Dissipative Particle Dynamics, NEDPD)方法,通过加入剪切,研究了均聚物的脱落和胶束的分裂过程。模拟结果揭示了脱落时间随剪切速率的变化规律。

关键词: 剪切速率, 耗散粒子动力学, 嵌段共聚物, 胶束

Abstract: We use equilibrium dissipative particle dynamics method to investigate the micelle formed by self-assembly of block copolymer, where a homopolymer chain adsorbed on the surface. Under shear flow, we use non-equilibrium dissipative particle dynamics method to investigate the processes of the homopolymer desorption and micelle fission. The results reveal the qualitative between shear rate and desorption time.

Key words: Shear rate, Dissipative particle dynamics, Block copolymer, Micelle

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