In this paper, the radial breathing mode (RBM) frequencies of multi-walled carbon nanotubes (MWCNTs) are  obtained based on the multiple-elastic thin shell model. For this purpose, MWCNT is considered as a multiple concentric elastic thin cylindrical shells, which are coupled through van der Waals (vdW) forces between two adjacent tubes. Lennard-Jones potential is used to calculate the vdW ...

In this paper, a continuum model is proposed so that a Stone-Wales (SW) defected carbon nanotube (CNT) is replaced by an initial circumferential crack in a continuum cylindrical shell. For this purpose, the critical energy release rate and then the fracture toughness of a defected CNT are calculated using the results of an existing atomistic-based continuum finite element simulation. Finally, t...

In this article, the influence of various vacancy defects on the Young’s modulus of carbon nanotube (CNT) - reinforcement polymer composite in the axial direction is investigated via a structural model in ANSYS software. Their high strength can be affected by the presence of defects in the nanotubes used as reinforcements in practical nanocomposites. Molecular structural mechanics (MSM)/finite ...

Very few works exist to date on development of a consistent energy-based coupling of atomistic and continuum models of materials in more than one dimension. The difficulty in constructing such a coupling consists in defining a coupled energy whose minimizers are free from uncontrollable errors on the atomistic/continuum interface. In this paper a consistent coupling in three dimensions is propo...

Results showed that the way the fluid-wall interaction is modeled in molecular dynamics simulations has a strong effect on the resultant simulation of liquid injection into a gas. It was found that modeling the wall as individual atoms (atomistic model) interacting with the fluid resulted in the fluid remaining in an injection tube absent any pressure or body force to force it into a gaseous re...

Quasi-continuum (QC) methods are computational techniques, which reduce the complexity of atomistic simulations in a static setting while keeping information on smallscale structures and effects. The main idea is to couple atomistic and continuum models and thus to obtain quite detailed but still not too expensive numerical simulations. We aim at a mathematically rigorous verification of QC met...

Gangliosides are glycolipids in which an oligosaccharide headgroup containing one or more sialic acids is connected to a ceramide. Gangliosides reside in the outer leaflet of the plasma membrane and play a crucial role in various physiological processes such as cell signal transduction and neuronal differentiation by modulating structures and functions of membrane proteins. Because the detailed...

A hierarchical procedure bridging the gap between atomistic and mesoscopic simulation for polymer-clay nanocomposite (PCN) design is presented. The dissipative particle dynamics (DPD) is adopted as the mesoscopic simulation technique, and the interaction parameters of the mesoscopic model are estimated by mapping the corresponding energy values obtained from atomistic molecular dynamics (MD) si...