中国物理B ›› 2020, Vol. 29 ›› Issue (9): 90501-090501.doi: 10.1088/1674-1056/aba60d

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Active Brownian particles simulated in molecular dynamics

Liya Wang(王丽雅), Xinpeng Xu(徐新鹏), Zhigang Li(李志刚), Tiezheng Qian(钱铁铮)   

  1. 1 Faulty of Civil Engineering and Mechanics, Jiangsu University, Zhenjiang 212013, China;
    2 Faculty of Physics, Guangdong-Technion-Israel Institute of Technology, Shantou 515063, China;
    3 Department of Mechanical and Aerospace Engineering, Hong Kong University of Science and Technology, Hong Kong, China;
    4 Department of Mathematics, Hong Kong University of Science and Technology, Hong Kong, China
  • 收稿日期:2020-05-25 修回日期:2020-06-22 接受日期:2020-07-15 出版日期:2020-09-05 发布日期:2020-09-05
  • 通讯作者: Tiezheng Qian E-mail:maqian@ust.hk
  • 基金资助:
    Project supported by Hong Kong RGC CRF, China (Grant No. C1018-17G), GRF, China (Grant No. 16228216), and Jiangsu University Foundation (Grant No. 20JDG20).

Active Brownian particles simulated in molecular dynamics

Liya Wang(王丽雅)1,4, Xinpeng Xu(徐新鹏)2, Zhigang Li(李志刚)3, Tiezheng Qian(钱铁铮)4   

  1. 1 Faulty of Civil Engineering and Mechanics, Jiangsu University, Zhenjiang 212013, China;
    2 Faculty of Physics, Guangdong-Technion-Israel Institute of Technology, Shantou 515063, China;
    3 Department of Mechanical and Aerospace Engineering, Hong Kong University of Science and Technology, Hong Kong, China;
    4 Department of Mathematics, Hong Kong University of Science and Technology, Hong Kong, China
  • Received:2020-05-25 Revised:2020-06-22 Accepted:2020-07-15 Online:2020-09-05 Published:2020-09-05
  • Contact: Tiezheng Qian E-mail:maqian@ust.hk
  • Supported by:
    Project supported by Hong Kong RGC CRF, China (Grant No. C1018-17G), GRF, China (Grant No. 16228216), and Jiangsu University Foundation (Grant No. 20JDG20).

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摘要： In the numerical studies of active particles, models consisting of a solid body and a fluid body have been well established and widely used. In this work, such an active Brownian particle (ABP) is realized in molecular dynamics (MD) simulations. Immersed in a fluid, each ABP consists of a head particle and a spherical phantom region of fluid where the flagellum of a microswimmer takes effect. Quantitative control over the orientational persistence time is achieved via an external stochastic dynamics. This control makes it possible to validate ABP's diffusion property in a wide range of particle activity. In molecular description, the axial velocity of ABP exhibits a Gaussian distribution. Its mean value defines the active velocity which increases with the active force linearly, but shows no dependence on the rotational diffusion coefficient. For the active diffusion coefficient measured in free space, it shows semi-quantitative agreement with the analytical result predicted by a minimal ABP model. Furthermore, the active diffusion coefficient is also calculated by performing a quantitative analysis on the ABP's distribution along x axis in a confinement potential. Comparing the active diffusion coefficients in the above two cases (in free space and in confinement), the validity of the ABP modeling implemented in MD simulations is confirmed. Possible reasons for the small deviation between the two diffusion coefficients are also discussed.

关键词: active Brownian particle, diffusion, confinement, boundary

Abstract: In the numerical studies of active particles, models consisting of a solid body and a fluid body have been well established and widely used. In this work, such an active Brownian particle (ABP) is realized in molecular dynamics (MD) simulations. Immersed in a fluid, each ABP consists of a head particle and a spherical phantom region of fluid where the flagellum of a microswimmer takes effect. Quantitative control over the orientational persistence time is achieved via an external stochastic dynamics. This control makes it possible to validate ABP's diffusion property in a wide range of particle activity. In molecular description, the axial velocity of ABP exhibits a Gaussian distribution. Its mean value defines the active velocity which increases with the active force linearly, but shows no dependence on the rotational diffusion coefficient. For the active diffusion coefficient measured in free space, it shows semi-quantitative agreement with the analytical result predicted by a minimal ABP model. Furthermore, the active diffusion coefficient is also calculated by performing a quantitative analysis on the ABP's distribution along x axis in a confinement potential. Comparing the active diffusion coefficients in the above two cases (in free space and in confinement), the validity of the ABP modeling implemented in MD simulations is confirmed. Possible reasons for the small deviation between the two diffusion coefficients are also discussed.

Key words: active Brownian particle, diffusion, confinement, boundary

中图分类号:  (Fluctuation phenomena, random processes, noise, and Brownian motion)

  • 05.40.-a
05.40.Jc (Brownian motion) 83.10.Rs (Computer simulation of molecular and particle dynamics)