高等学校化学学报 ›› 2005, Vol. 26 ›› Issue (3): 507.

• 研究论文 • 上一篇    下一篇

Lennard-Jones流体气液相图的粒子交换分子动力学模拟研究

欧阳文泽1, 孙昭艳1, 吕中元2, 安立佳1   

  1. 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 130023
  • 收稿日期:2004-04-07 出版日期:2005-03-10 发布日期:2005-03-10
  • 通讯作者: 安立佳(1964年出生),男,博士,研究员,博士生导师,从事高分子物理研究.E-mail:ljan@ciac.jl.cn E-mail:ljan@ciac.jl.cn
  • 基金资助:

    国家自然科学基金重大项目(批准号:20490220);国家自然科学基金(批准号:20074037,50290090,20304015);重大基础研究前期研究专项基金(批准号:2002CCAD4000);国家杰出青年科学基金(批准号:59825113);吉林大学青年教师

Studies on Gas-liquid Phase Diagram of Lennard-Jones Fluid via Particle Exchange Molecular Dynamics Simulation

OUYANG Wen-Ze1, SUN Zhao-Yan1, LV Zhong-Yuan2, AN Li-Jia1   

  1. 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 Computational and Theoretical Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China
  • Received:2004-04-07 Online:2005-03-10 Published:2005-03-10

摘要: 利用粒子交换分子动力学模拟方法(Particleexchangemoleculardynamics,PEMD)研究了Lennard-Jones流体的气液相图.模拟中,用两个耦合箱分别代表液相和气相.通过直接比较两箱的粒子化学势来控制交换粒子,从而达到两相平衡.采用Widom方法计算化学势.两模拟箱平衡时具有相同的温度、压强和粒子化学势.模拟的气液相图结果与利用其它方法得到的Lennard-Jones流体气液相图符合得很好.

关键词: 分子动力学, 模拟, Lennard-Jones流体, 相图

Abstract: A Particle Exchange Molecular Dynamics(PEMD) simulation method is proposed to study the gas-liquid phase diagram of Lennard-Jones fluid. In the simulation, two coupled boxes are adopted to represent the gas phase and the liquid phase, respectively. The equilibrium is achieved via exchanging particles between two simulation boxes only by direct comparison of their respective chemical potentials, which are calculated by using Widom method. Finally, two coupled simulation boxes possess the same temperature, pressure and particle chemical potential. The resulted gas-liquid phase diagram is in good agreement with that obtained by using other methods.

Key words: Molecular dynamics(MD), Simulation, Lennard-Jones fluid, Phase diagram

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