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Research Papers

A Mock Gas Molecules Model for Accurately Simulating Pressure Load at Micro- and Nanoscales

[+] Author and Article Information
Yong Ma

Institute of Solid Mechanics,
Beihang University (BUAA),
Beijing 100191, China
e-mail: mayong@buaa.edu.cn

Guorui Wang

CAS Key Laboratory of Nanosystem and Hierarchical Fabrication,
CAS Center for Excellence in Nanoscience,
National Center for Nanoscience and Technology,
Beijing 100190, China
e-mail: guoruiwang2@gmail.com

Yuli Chen

Institute of Solid Mechanics,
Beihang University (BUAA),
Beijing 100191, China;
Department of Civil and Environmental Engineering,
Northwestern University,
Evanston, IL 60208
e-mail: yulichen@buaa.edu.cn

Luqi Liu

CAS Key Laboratory of Nanosystem and Hierarchical Fabrication,
CAS Center for Excellence in Nanoscience,
National Center for Nanoscience and Technology,
Beijing 100190, China
e-mail: liulq@nanoctr.cn

Zhong Zhang

CAS Key Laboratory of Nanosystem and Hierarchical Fabrication,
CAS Center for Excellence in Nanoscience,
National Center for Nanoscience and Technology,
Beijing 100190, China
e-mail: zhong.zhang@nanoctr.cn

1Corresponding author.

Contributed by the Applied Mechanics Division of ASME for publication in the Journal of Applied Mechanics. Manuscript received April 10, 2019; final manuscript received May 27, 2019; published online June 27, 2019. Assoc. Editor: Yashashree Kulkarni.

J. Appl. Mech 86(9), 091006 (Jun 27, 2019) (15 pages) Paper No: JAM-19-1173; doi: 10.1115/1.4043887 History: Received April 10, 2019; Accepted May 27, 2019

At micro- and nanoscales, the gas pressure load is generally simulated by the thermal motion of gas molecules. However, the pressure load can hardly be produced or controlled accurately, because the effects of the wall thickness and the atomic weight of the gas molecules are not taken into account. In this paper, we propose a universal gas molecules model for simulating the pressure load accurately at micro- and nanoscales, named mock gas molecules model. Six scale-independent parameters are established in this model, thus the model is applicable at both micro- and nanoscales. To present the validity and accuracy of the model, the proposed model is applied into the coarse-grained molecular dynamics simulation of graphene blister, and the simulation results agree well with experimental observations from the graphene blister test, indicating that the model can produce and control the pressure load accurately. Furthermore, the model can be easily implemented into many simulators for problems about the solid–gas interaction, especially for membrane gas systems.

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Figures

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Fig. 1

MD simulation model of gas pressure: (a) perspective view and (b) sectional view

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Fig. 2

The effective gas volume and wall thickness: (a) distribution of gas molecules in the rigid box, (b) pressure comparison of the MD simulation result and the theoretical values with and without considering wall thickness tw, and (c) interaction energy between a gas molecule and an infinite flat wall with respect to the distance hz

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Fig. 3

Effects of parameters on the pressure load: the recommended ranges of (a) gas molecules number, (b) timestep, (c) potential well depth, (d) cutoff distance, and (e) characteristic length and (f) the distribution of gas molecules along the height direction for the case of rc = 0.75 nm

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Fig. 4

Effects of atomic weight of gas molecules on the pressure load: (a) the MD simulation process, (b) the pressure comparisons for different atomic weight of gas molecules μg, in which δ = (pthp)/pth, and the changes of pressure and temperature with respect to simulation time for the atomic weight of gas molecules (c) μg = 0.1 g/mol and (d) μg = 39.95 g/mol, respectively

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Fig. 5

(a) Interatomic distance between gas molecules and wall atoms and (b) sketch of the collision between a gas molecule and a wall atom

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Fig. 6

Flowchart for the implementation steps of the mock gas molecules model

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Fig. 7

CG-MD model for graphene blister: (a) the perspective view, (b) the section view of cylindrical concave, and the CG lattice of (c) graphene and (d) SiO2

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Fig. 8

CG-MD simulation results for graphene blister: contour maps of height for (a) p0 = 0.9 MPa and (e) p0 = 2.0 MPa. The experimental results: Amplitude error maps for (b) p0 = 0.9 MPa and (f) p0 = 2.0 MPa. The changes of pressure and temperature with respect to simulation time for (e) p0 = 0.9 MPa and (f) p0 = 2.0 MPa. The comparisons between the pressure load and the theoretical value in three stages for (g) p0 = 0.9 MPa and (h) p0 = 2.0 MPa.

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Fig. 9

The pressure and temperature with respect to time in MD simulations for different gas molecule numbers

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Fig. 10

The pressure and temperature with respect to time in MD simulations for different timesteps

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Fig. 11

The pressure and temperature with respect to time in MD simulations for different potential wells

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Fig. 12

The pressure and temperature with respect to time in MD simulations for different cutoff distances between gas molecules and wall atoms

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Fig. 13

The pressure and temperature with respect to time in MD simulations for different characteristic lengths of gas molecules σg−g, where the cutoff distance is set as rg−gc=26σg−g

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Fig. 14

The pressure and temperature with respect to time in MD simulations for different masses of gas molecules μg

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