A modified molecular structural mechanics method for analysis of carbon nanotubes

被引：11

作者：

Ming-yuan Huang ^{[1
]}

Hai-bo Chen ^{[1
]}

Ji-nan Lue ^{[1
]}

Pin Lue ^{[1
]}

Pei-qiang Zhang ^{[1
]}

机构：

[1] Univ Sci & Technol China, Dept Modern Mech, CAS Key Lab Mech Behav & Design Mat, Hefei 230027, Peoples R China

来源：

CHINESE JOURNAL OF CHEMICAL PHYSICS | 2006年 / 19卷 / 04期

关键词：

carbon nanotube; molecular mechanics; molecular structural mechanics method;

D O I：

10.1360/cjcp2006.19(4).286.5

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

A modified molecular structural mechanics method, based on molecular mechanics and similar to the finite element method, was developed. The energy of a system was expressed by the force field functions of the molecular mechanics. Under the small deformation assumption and by the principle of minimum potential energy, the system function was established. The properties of tension and bending of single-walled carbon nanotubes were analyzed. The Young's modulus is about 0.36 TPa nm, which agrees perfectly with the results of previous analysis by other researchers. It is found, for the first time, that the Young's moduli, for Zigzag nanotubes, are different from each other when the system energy was expressed as the sum of two or three individual energy terms in molecular mechanics. Whereas, the Young's moduli were the same for the Armchair nanotubes. It is found, when simulating the bending, that the deflections are closer to the theoretical ones, of the classical elasticity, when the diameter of the carbon nanotube increases.

引用

页码：286 / 290

页数：5

共 50 条

[31] Prediction of stiffness and strength of single-walled carbon nanotubes by molecular-mechanics based finite element approach [J].

Sun, XK ;

Zhao, WM .

MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 2005, 390 (1-2) :366-371

[32] Vibration of ZnO nanotubes: a molecular mechanics approach [J].

R. Chowdhury ;

S. Adhikari ;

F. Scarpa .

Applied Physics A, 2011, 102 :301-308

[33] Analysis for thermal properties and some influence parameters on carbon nanotubes by an energy method [J].

Gao, Ming ;

Bian, Lichun ;

Liang, Xi .

APPLIED MATHEMATICAL MODELLING, 2021, 89 :73-88

[34] Carbon dioxide adsorption by modified carbon nanotubes [J].

Omidfar, Narges ;

Mohamadalizadeh, Ali ;

Mousavi, Seyed Hamed .

ASIA-PACIFIC JOURNAL OF CHEMICAL ENGINEERING, 2015, 10 (06) :885-892

[35] Adhesion between two carbon nanotubes: Insights from molecular dynamics simulations and continuum mechanics [J].

Yuan, Xuebo ;

Wang, Youshan ;

Zhu, Bin .

INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 2018, 138 :323-336

[36] The Synthesis of Polyaniline Nanotubes With the Template of Modified Carbon Nanotubes [J].

Wang, Jinmei .

INTEGRATED FERROELECTRICS, 2012, 137 :112-119

[37] Molecular-dynamics simulations of thermal transport in carbon nanotubes with structural defects [J].

Yamamoto, Naoaki Kondo Takahiro ;

Watanabe, Kazuyuki .

E-JOURNAL OF SURFACE SCIENCE AND NANOTECHNOLOGY, 2006, 4 :239-243

[38] Molecular separation with carbon nanotubes [J].

Arash, Behrouz ;

Wang, Quan .

COMPUTATIONAL MATERIALS SCIENCE, 2014, 90 :50-55

[39] Size-dependent mechanics of viscoelastic carbon nanotubes: Modeling, theoretical and numerical analysis [J].

Li, Mingyuan ;

Wu, Qiliang ;

Bai, Bin .

RESULTS IN PHYSICS, 2020, 19

[40] Prediction of nonlocal scaling parameter for armchair and zigzag single-walled carbon nanotubes based on molecular structural mechanics, nonlocal elasticity and wave propagation [J].

Narendara, S. ;

Mahapatra, D. Roy ;

Gopalakrishnan, S. .

INTERNATIONAL JOURNAL OF ENGINEERING SCIENCE, 2011, 49 (06) :509-522

← 1 2 3 4 5 →