A modified molecular structural mechanics model for the buckling analysis of single layer graphene sheet
A modified molecular structural mechanics model for the buckling analysis of single layer graphene sheet
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DOI：
10.1016/j.ssc.2015.10.009
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发表时间：
2016-01-01
影响因子：
2.1
通讯作者：
Sarmadi, M.
中科院分区：
文献类型：
--
作者：
Firouz-Abadi, R. D.;Moshrefzadeh-Sany, H.;Sarmadi, M.
本文对石墨烯的经典分子力学模型进行了修正，以提高其分析横向变形的精度。为此，用分子动力学和分子力学方法对均匀压力下的石墨烯样品进行了模拟。对用于模拟共价键的梁单元的截面性质进行了修改，以使分子力学模型和分子动力学模拟的结果之间的差异最小化。利用该修正模型，研究了锯齿形手性和扶手椅型手性在不同边界条件下石墨烯在均匀边界压力下的屈曲行为。结果表明，所得到的屈曲载荷比文献报道的经典分子结构模型的屈曲载荷要小得多。(C)2015爱思唯尔有限公司。保留所有权利。
In this paper the classical molecular structural mechanics model of graphene is modified to improve its accuracy for the analysis of transverse deformations. To this aim, a sample graphene sheet under a uniform pressure is modeled by both molecular dynamics and molecular structural mechanics methods. The sectional properties of the beam element, by which the covalent bonds are modeled, are modified such that the difference between the results of the molecular mechanics model and molecular dynamics simulation is minimized. Using this modified model, the buckling behavior of graphene under a uniform edge pressure is investigated subjected to different boundary conditions for both zigzag and armchair chiralities. The results show that the obtained buckling loads are considerably less than those reported using the classical molecular structural models in the literature. (C) 2015 Elsevier Ltd. All rights reserved.