A Simple and Effective Boundary Model in Nonequilibrium Molecular Dynamics Method

Fu Cui-liu; Sun Zhao-yan

doi:10.1007/s10118-016-1831-3

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A Simple and Effective Boundary Model in Nonequilibrium Molecular Dynamics Method

PAPERS | Updated：2021-05-12

- A Simple and Effective Boundary Model in Nonequilibrium Molecular Dynamics Method
- Chinese Journal of Polymer Science Vol. 34, Issue 9, Pages: 1150-1157(2016)
- Affiliations：
  
  a.State Key Laboratory of Polymer Physics and Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, China
  b. Xinjiang Laboratory of Phase Transitions and Microstructures in Condensed Matters, College of Physical Science and Technology, Yili Normal University, Yining 835000, China
- Author bio：
  
  Zhao-yan Sun(孙昭艳),E-mail:zysun@ciac.ac.cn
- Funds：
- DOI：10.1007/s10118-016-1831-3
  CLC：
- Received：24 March 2016，
  
  Revised：2016-4-25，
  
  Accepted：25 April 2016，
  
  Published：05 October 2016
- Accepted：
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Fu Cui-liu, Sun Zhao-yan. A Simple and Effective Boundary Model in Nonequilibrium Molecular Dynamics Method[J]. Chinese Journal of Polymer Science, 2016, 34(9): 1150-1157.
DOI：

Fu Cui-liu, Sun Zhao-yan. A Simple and Effective Boundary Model in Nonequilibrium Molecular Dynamics Method[J]. Chinese Journal of Polymer Science, 2016, 34(9): 1150-1157. DOI： 10.1007/s10118-016-1831-3.

摘要

Abstract

We propose a simple and effective boundary model in a nonequilibrium molecular dynamics (NEMD) simulation to study the out-of-equilibrium dynamics of polymer fluids. The present boundary model can effectively weaken the depletion effect and the slip effect near the boundary

and remove the unwanted heat instantly. The validity of the boundary model is checked by investigating the flow behavior of dilute polymer solution driven by an external force. Reasonable density distributions of both polymer and solvent particles

velocity profiles of the solvent and temperature profiles of the system are obtained. Furthermore

the studied polymer chain shows a cross-streaming migration towards center of the tube

which is consistent with that predicted in previous literatures. These numerical results give powerful evidences for the validity of the present boundary model. Besides

the boundary model can also be used in other flows in addition to the Poiseuille flow.

关键词

Keywords

references

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