An analytical molecular mechanics model for the elastic properties of crystalline polyethylene

2012 ◽  
Vol 112 (3) ◽  
pp. 033516 ◽  
Author(s):  
Junhua Zhao ◽  
Wanlin Guo ◽  
Timon Rabczuk
Keyword(s):  
Molecular Mechanics ◽  
Elastic Properties ◽  
Mechanics Model ◽  
Molecular Mechanics Model ◽  
Crystalline Polyethylene

An Analytical Molecular Mechanics Model for Elastic Properties of Graphyne-n

2015 ◽  
Vol 82 (9) ◽  
Author(s):  
Juan Hou ◽  
Zhengnan Yin ◽  
Yingyan Zhang ◽  
Tienchong Chang
Keyword(s):  
Mechanical Properties ◽  
Molecular Mechanics ◽  
Elastic Properties ◽  
Poisson’S Ratio ◽  
Building Materials ◽  
Scaling Law ◽  
Poisson's Ratio ◽  
Atomic Structures ◽  
Mechanics Model ◽  
Molecular Mechanics Model

Graphynes, a new family of carbon allotropes, exhibit superior mechanical properties depending on their atomic structures and have been proposed as a promising building materials for nanodevices. Accurate modeling and clearer understanding of their mechanical properties are essential to the future applications of graphynes. In this paper, an analytical molecular mechanics model is proposed for relating the elastic properties of graphynes to their atomic structures directly. The closed-form expressions for the in-plane stiffness and Poisson's ratio of graphyne-n are obtained for small strains. It is shown that the in-plane stiffness is a decreasing function whereas Poisson's ratio is an increasing function of the number of acetylenic linkages between two adjacent hexagons in graphyne-n. The present analytical results enable direct linkages between mechanical properties and lattice structures of graphynes; thereby, providing useful guidelines in designing graphyne configurations to suit their potential applications. Based on an effective bond density analysis, a scaling law is also established for the in-plane stiffness of graphyne-n which may have implications for their other mechanical properties.

Prediction of chirality- and size-dependent elastic properties of single-walled carbon nanotubes via a molecular mechanics model

2006 ◽  
Vol 462 (2072) ◽  
pp. 2523-2540 ◽  
Author(s):  
Tienchong Chang ◽  
Jingyan Geng ◽  
Xingming Guo
Keyword(s):  
Carbon Nanotubes ◽  
Carbon Nanotube ◽  
Molecular Mechanics ◽  
Elastic Properties ◽  
Continuum Mechanics ◽  
Governing Equations ◽  
Single Walled Carbon Nanotube ◽  
Single Walled Carbon ◽  
Mechanics Model ◽  
Molecular Mechanics Model

Molecular mechanics has been widely used to analytically study mechanical behaviour of carbon nanotubes. However, explicit expressions for elastic properties of carbon nanotubes are so far confined to some special cases due to the lack of fully constructed governing equations for the molecular mechanics model. In this paper, governing equations for an analytical molecular mechanics model are fully established. The explicit expressions for five in-plane elastic properties of a chiral single-walled carbon nanotube are derived, which make properties at different length-scales directly connected. The effects of tube chirality and tube diameter are investigated. In particular, the present results show that the classic relationship from the isotropic elastic theory of continuum mechanics between Young's modulus and shear modulus of a single-walled carbon nanotube is not retained. The present analytical results are helpful to the understanding of elastic properties of carbon nanotubes, and also useful to the topic of linking molecular mechanics with continuum mechanics.

Size-dependent elastic properties of crystalline polymers via a molecular mechanics model

2011 ◽  
Vol 99 (24) ◽  
pp. 241902 ◽  
Author(s):  
Junhua Zhao ◽  
Wanlin Guo ◽  
Zhiliang Zhang ◽  
Timon Rabczuk
Keyword(s):  
Molecular Mechanics ◽  
Elastic Properties ◽  
Crystalline Polymers ◽  
Size Dependent ◽  
Mechanics Model ◽  
Molecular Mechanics Model
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