This paper proposes a bottom-up sequence of modeling steps leading to a nanoscopically informed continuum, and as such macroscopic, theory of single-walled carbon nanotubes (SWCNTs). We provide a description of the geometry of the two most representative types of SWCNTs, armchair (A-) and zigzag (Z-), of their modules and of their elementary bond units. We believe ours to be the simplest shell theory that accounts accurately for the linearly elastic response of both A-and Z-CNTs. In fact, our theory can be shown to fit SWCNTs of whatever chirality; its main novel feature is perhaps the proposition of chirality-dependent concepts of effective thickness and effective radius.
A theory of linearly elastic orthotropic shells is presented, with potential application to the continuous modeling of Carbon NanoTubes. Two relevant features are: the selected type of orthotropic response, which should be suitable to capture differences in chirality; the possibility of accounting for thickness changes due to changes in inter-wall separation to be expected in multi-wall CNTs. A simpler version of the theory is also proposed, in which orthotropy is preserved but thickness changes are excluded, intended for possible application to single-wall CNTs. Another feature of both versions of the present theory is boundary-value problems of torsion, axial traction, uniform inner pressure, and rim flexure, can be solved explicitly in closed form. Various directions of ongoing further research are indicated.
The discrete modeling of a large class of mechanical structures can be based on a stick-andspring concept. We here present a stick-and-spring theory with potential application to the statics and the dynamics of such nanostructures as graphene, carbon nanotubes, viral capsids, and others. A key feature of our theory is its geometrical nonlinearity: we combine exactly defined strain measures with a general linear stress response; another, rarely found feature is a careful account of prestress states. A linear version is firstly proposed, where attention is restricted to study small displacements from an unstressed reference placement. Next, a theory linearized about a prestressed (preloaded or not) placement is displayed, which is based on a careful analysis of the tangent stiffness operator and its two parts, the elastic and prestress stiffness operators. Finally, two examples are proposed and solved; when an analytical solution is of prohibitive complication, numerical solutions are given, by the use of a specifically implemented 'stick-and-spring' code.
We consider a discrete model of a graphene sheet with atomic interactions governed by a harmonic approximation of the 2nd-generation Brenner potential that depends on bond lengths, bond angles, and two types of dihedral angles. A continuum limit is then deduced that fully describes the bending behavior. In particular, we deduce for the first time an analytical expression of the Gaussian stiffness, a scarcely investigated parameter ruling the rippling of graphene, for which contradictory values have been proposed in the literature. We disclose the atomic-scale sources of both bending and Gaussian stiffnesses and provide for them quantitative evaluations.
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