Intrinsic energy conversion mechanism via telescopic extension and retraction of concentric carbon nanotubes

The conversion of other forms of energy into mechanical work through the geometrical extension and retraction of nanomaterials has a wide variety of potential applications, including for mimicking biomotors. Here, using molecular dynamic simulations, we demonstrate that there exists an intrinsic energy conversion mechanism between thermal energy and mechanical work in the telescopic motions of double-walled carbon nanotubes (DWCNTs). A DWCNT can inherently convert heat into mechanical work in its telescopic extension process, while convert mechanical energy into heat in its telescopic retraction process. These two processes are thermodynamically reversible. The underlying mechanism for this reversibility is that the entropy changes with the telescopic overlapping length of concentric individual tubes. We find also that the entropy effect enlarges with the decreasing intertube space of DWCNTs. As a result, the spontaneously telescopic motion of a condensed DWCNT can be switched to extrusion by rising the system temperature above a critical value. These findings are important for fundamentally understanding the mechanical behavior of concentric nanotubes, and may have general implications in the application of DWCNTs as linear motors in nanodevices

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

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

Structure dependent elastic properties of supergraphene

Complete replacement of aromatic carbon bonds in graphene by carbyne chains gives rise to supergraphene whose mechanical properties are expected to depend on its structure. However, this dependence is to date unclear. In this paper, explicit expressions for the in-plane stiffness and Poisson’s ratio of supergraphene are obtained using a molecular mechanics model. The theoretical results show that the in-plane stiffness of supergraphene is drastically (at least one order) smaller than that of graphene, whereas its Poisson’s ratio is higher than 0.5. As the index number increases (i.e., the length of carbyne chains increases and the bond density decreases), the in-plane stiffness of supergraphene decreases while the Poisson’s ratio increases. By analyzing the relation among the layer modulus, in-plane stiffness and Poisson’s ratio, it is revealed that the mechanism of the faster decrease in the in-plane stiffness than the bond density is due to the increase of Poisson’s ratio. These findings are useful for future applications of supergraphene in nanomechanical systems

A theoretical evaluation of the temperature and strain-rate dependent fracture strength of tilt grain boundaries in graphene

Based on molecular dynamic simulations, we investigate the effects of temperature and strain rate on the strength of single layer graphene with tilt grain boundaries under tension. The simulation results show that temperature plays an important role in the strength of graphene with grain boundaries. The strength of graphene with grain boundaries decreases significantly as temperature increases. In particular, we confirm a previous report that graphene with large angle tilt boundaries (which has a high density of defects) may be much stronger than that with low angle boundaries. This finding holds true for temperatures from 10 to 1800 K and strain rates from 0.0001 to 0.01 ps(-1)