Simulation of Liquid Argon Flow along a Nanochannel:Effect of Applied Force

›› 2009, Vol. 17 ›› Issue (5): 734-738.

Simulation of Liquid Argon Flow along a Nanochannel:Effect of Applied Force

El-Harbawi Mohanad¹

1. Faculty of Chemical Engineering, Universiti Teknologi MARA, Shah Alam, 40450, Selangor, Malaysia;
2. Chemical Engineering Department, Universiti Teknologi PETRONAS, Bandar Seri Iskandar, 31750 Tronoh, Perak, Malaysia

收稿日期:2009-03-23 修回日期:2009-09-03 出版日期:2009-10-28 发布日期:2009-10-28
通讯作者: YIN Chun-Yang,E-mail:yinyang@salam.uitm.edu.my
基金资助:
Supported by the Academy of Sciences,Malaysia and Ministry of Science and Technology & Innovation

Simulation of Liquid Argon Flow along a Nanochannel:Effect of Applied Force

YIN Chun-Yang¹

1. Faculty of Chemical Engineering, Universiti Teknologi MARA, Shah Alam, 40450, Selangor, Malaysia;
2. Chemical Engineering Department, Universiti Teknologi PETRONAS, Bandar Seri Iskandar, 31750 Tronoh, Perak, Malaysia

Received:2009-03-23 Revised:2009-09-03 Online:2009-10-28 Published:2009-10-28
Supported by:
Supported by the Academy of Sciences,Malaysia and Ministry of Science and Technology & Innovation

摘要/Abstract

摘要： Liquid argon flow along a nanochannel is studied using molecular dynamics (MD) simulation in this work.Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) is used as the MD simulator.The effects of reduced forces at 0.5,1.0 and 2.0 on argon flow on system energy in the form of system potential energy,pressure and velocity profile are described.Output in the form of three-dimensional visualization of the system at steady-state condition using Visual Molecular Dynamics (VMD) is provided to describe the dynamics of the argon atoms.The equilibrium state is reached after 16000 time steps.The effects on system energy,pressure and velocity profile due to reduced force of 2.0 (F2) are clearly distinguishable from the other two lower forces where sufficiently high net force along the direction of the nanochannel for F2 renders the attractive and repulsive forces between the argon atoms virtually non-existent.A reduced force of 0.5 (F0.5) provides liquid argon flow that approaches Poiseuille (laminar) flow as clearly shown by the n-shaped average velocity profile.The extension of the present MD model to a more practical application affords scientists and engineers a good option for simulation of other nanofluidic dynamics processes.

关键词: molecular dynamics, large-scale atomic/molecular massively parallel simulator, visual molecular dynamics, nanofluidics, argon

Abstract: Liquid argon flow along a nanochannel is studied using molecular dynamics (MD) simulation in this work.Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) is used as the MD simulator.The effects of reduced forces at 0.5,1.0 and 2.0 on argon flow on system energy in the form of system potential energy,pressure and velocity profile are described.Output in the form of three-dimensional visualization of the system at steady-state condition using Visual Molecular Dynamics (VMD) is provided to describe the dynamics of the argon atoms.The equilibrium state is reached after 16000 time steps.The effects on system energy,pressure and velocity profile due to reduced force of 2.0 (F2) are clearly distinguishable from the other two lower forces where sufficiently high net force along the direction of the nanochannel for F2 renders the attractive and repulsive forces between the argon atoms virtually non-existent.A reduced force of 0.5 (F0.5) provides liquid argon flow that approaches Poiseuille (laminar) flow as clearly shown by the n-shaped average velocity profile.The extension of the present MD model to a more practical application affords scientists and engineers a good option for simulation of other nanofluidic dynamics processes.

Key words: molecular dynamics, large-scale atomic/molecular massively parallel simulator, visual molecular dynamics, nanofluidics, argon

El-Harbawi Mohanad. Simulation of Liquid Argon Flow along a Nanochannel:Effect of Applied Force[J]. , 2009, 17(5): 734-738.

YIN Chun-Yang, El-Harbawi Mohanad. Simulation of Liquid Argon Flow along a Nanochannel:Effect of Applied Force[J]. , 2009, 17(5): 734-738.

参考文献

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Simulation of Liquid Argon Flow along a Nanochannel:Effect of Applied Force

Simulation of Liquid Argon Flow along a Nanochannel:Effect of Applied Force

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