期刊
INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES
卷 48, 期 11-12, 页码 1730-1737出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ijsolstr.2011.02.022
关键词
Atomistic-continuum model; Cauchy-Born rule; Mesh-free methods; Buckling
类别
资金
- City University of Hong Kong [7008112]
An atomistic-continuum model is proposed for microtubules. A higher-order gradient continuum constitutive relationship is established, and elasticity and global buckling of microtubules are studied intensively. As a typical macromolecular bio-system, atomic components and structures are much more complicated. Traditional atomistic simulation methods and classical continuum approaches have their own fundamental drawbacks in dealing with this large atomic system. Adopting a homogenization technique, this paper proposes a concept of fictitious bonds for microtubules to link the large atomic structure with continuum description. After selecting a representative unit, the fictitious bond energy equals to the energy stored in the continuum model. The higher-order Cauchy-Born rule is used to approximate the deformation of fictitious bonds under arbitrary loading conditions. A mesh-free numerical scheme is specifically developed for modeling computation. The elastic modulus and critical compressive force are predicted. Representative case studies are presented, and some results are obtained and discussed. (C) 2011 Elsevier Ltd. All rights reserved.
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