高等学校化学学报 ›› 2019, Vol. 40 ›› Issue (1): 195-200.doi: 10.7503/cjcu20180323

• 高分子化学 • 上一篇    

软胶体粒子形成束晶的动力学模拟

马兰1,2, 容婧婧1,2, 朱有亮2(), 黄以能1,3, 孙昭艳1,2   

  1. 1. 伊犁师范学院物理科学与技术学院, 新疆凝聚态相变与微结构实验室, 伊宁 835000
    2. 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
    3. 南京大学物理学院, 固体微结构物理国家重点实验室, 南京 210093
  • 收稿日期:2018-04-25 出版日期:2019-01-10 发布日期:2018-11-15
  • 作者简介:

    联系人简介: 朱有亮, 男, 博士, 副研究员, 主要从事软物质体系的多尺度模拟研究. E-mail: youliangzhu@ciac.ac.cn

  • 基金资助:
    国家自然科学基金(批准号: 21774129, 21474111, 21790340, 11664042)和伊犁师范学院研究生课题(批准号: 2016YSY025)资助.

Simulation on the Dynamic Process of Formation of Particle Cluster by Generalized Exponential Model

MA Lan1,2, RONG Jingjing1,2, ZHU Youliang2,*(), HUANG Yineng1,3, SUN Zhaoyan1,2   

  1. 1. Xinjiang Laboratory of Phase Transitions and Microstructures in Condensed Matter Physics,College of Physical Science and Technology, Yining 835000, China
    2. State Key Laboratory of Polymer Physics and Chemistry, Changchun Institute of Applied Chemistry,Chinese Academy of Sciences, Changchun 130022, China
    3. School of Physics, National Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210093, China
  • Received:2018-04-25 Online:2019-01-10 Published:2018-11-15
  • Contact: ZHU Youliang E-mail:youliangzhu@ciac.ac.cn
  • Supported by:
    † Supported by the National Natural Science Foundation of China(Nos.21774129, 21474111, 21790340, 11664042) and the Graduates’ Research Project of Yili Normal University, China(No.2016YSY025).

摘要:

利用广义指数模型描述软胶体粒子, 结合分子动力学模拟研究软胶体粒子形成束晶的动力学过程. 通过等温压缩和等密度降温2个不同的过程, 研究了束晶形成过程中结构变化特征和动力学路径对结构的影响规律. 研究发现, 与蒙特卡洛模拟结果相比, 分子动力学模拟得到的结构随着密度的变化有明显的迟滞现象, 这是由于考虑了真实的动力学因素引起的差异. 此外, 在相同温度和压力下通过不同的动力学路径得到的相结构不完全相同, 这是由于动力学形成过程会对相结构产生很大的影响.

关键词: 软粒子束晶, 分子动力学模拟, 广义指数模型, 面心立方, 体心立方

Abstract:

The generalized exponential model was used to describe the interaction between soft colloidal particles. The dynamic process of structure formation and transformation was investigated by molecular dynamics simulations. The characteristics of the structural transformation and the influence of thermodynamicpath on the final formed structure of cluster crystal were studied for two thermodynamic paths, isothermal compression and equidensity cooling, respectively. Compared with Monte Carlo simulation results, the structure transitionin molecular dynamics simulation has obvious hysteresis on changing density, which is due to a high free energy barrier between fcc2 and fcc3 structures. In addition, the phase structure under the same temperature and pressure is not exactly same through different thermodynamic paths.It is concluded that the dynamic formation process has a great influence on phase structure.

Key words: Soft particle cluster crystal, Molecular dynamics simulation, Generalized exponential model function, Face-centered cubic, Body-centered cubic

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