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.

Negative Poisson's ratio (NPR) materials have drawn significant interest because the enhanced toughness, shear resistance and vibration absorption that typically are seen in auxetic materials may enable a range of novel applications. In this work, we report that single-layer graphene exhibits an intrinsic NPR, which is robust and independent of its size and temperature. The NPR arises due to the interplay between two intrinsic deformation pathways (one with positive Poisson's ratio, the other with NPR), which correspond to the bond stretching and angle bending interactions in graphene. We propose an energy-based deformation pathway criteria, which predicts that the pathway with NPR has lower energy and thus becomes the dominant deformation mode when graphene is stretched by a strain above 6%, resulting in the NPR phenomenon.

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How to induce nanoscale directional motion via some intrinsic mechanisms pertaining to a nanosystem remains a challenge in nanotechnology. Here we show via molecular dynamics simulations that there exists a fundamental driving force for a nanoscale object to move from a region of lower stiffness toward one of higher stiffness on a substrate. Such nanoscale directional motion is induced by the difference in effective van der Waals potential energy due to the variation in stiffness of the substrate; i.e., all other conditions being equal, a nanoscale object on a stiffer substrate has lower van der Waals potential energy. This fundamental law of nanoscale directional motion could lead to promising routes for nanoscale actuation and energy conversion.

In this work, for the first time, we fabricated a novel covalent organic framework (COF)-based 2D–2D heterojunction composite MoS2/COF by a facile hydrothermal method. The results of photocatalytic degradation of TC and RhB under simulated solar light irradiation showed that the as-prepared composite exhibited outstanding catalytic efficiency compared with pristine COFs and MoS2. The significantly enhanced catalytic efficiency can be ascribed to the formation of 2D–2D heterojunction with a well-matched band position between COF and MoS2, which can effectively restrain the recombination of charge carriers and increase the light absorption as well as the specific surface area. Moreover, the fabricated 2D–2D layered structure can effectively increase the contact area with an intimate interface contact, which greatly facilitates the charge mobility and transfer in the interfaces. This study reveals that artful integration of organic (COFs) and inorganic materials into a single hybrid with a 2D–2D interface is an effective strategy to fabricate highly efficient photocatalysts.