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

CY Yin and EH Mohanad, CHINESE JOURNAL OF CHEMICAL ENGINEERING, 17, 734-738 (2009).

DOI: 10.1016/S1004-9541(08)60269-4

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.

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