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The unique mechanical, electrical, thermal, chemical and optical properties of carbon
based nanomaterials (CBNs) like: Fullerenes, Graphene, Carbon nanotubes, and their derivatives
made them widely used materials for various applications including biomedicine.
Few recent applications of the CBNs in biomedicine include: cancer therapy, targeted drug
delivery, bio-sensing, cell and tissue imaging and regenerative medicine. However, functionalization
renders the toxicity of CBNs and makes them soluble in several solvents including
water, which is required for biomedical applications. Hence, this review represents the complete
study of development in nanomaterials of carbon for biomedical uses. Especially, CBNs
as the vehicles for delivering the drug in carbon nanomaterials is described in particular. The
computational modeling approaches of various CBNs are also addressed. Furthermore, prospectus,
issues and possible challenges of this rapidly developing field are highlighted.
This paper proposes an adaptive atomistic-continuum numerical method for quasi-static crack growth. The phantom node method is used to model the crack in the continuum region and a molecular statics model is used near the crack tip. To ensure self-consistency in the bulk, a virtual atom cluster is used to model the material of the coarse scale. The coupling between the coarse scale and fine scale is realized through ghost atoms. The ghost atom positions are interpolated from the coarse scale solution and enforced as boundary conditions on the fine scale. The fine scale region is adaptively enlarged as the crack propagates and the region behind the crack tip is adaptively coarsened. An energy criterion is used to detect the crack tip location. The triangular lattice in the fine scale region corresponds to the lattice structure of the (111) plane of an FCC crystal. The Lennard-Jones potential is used to model the atom-atom interactions. The method is implemented in two dimensions. The results are compared to pure atomistic simulations; they show excellent agreement.
Temperature and strain-rate dependent fracture strength of grapheneThe crack initiation and growth mechanisms in an 2D graphene lattice structure are studied based on molecular dynamics simulations. Crack growth in an initial edge crack model in the arm-chair and the zig-zag lattice configurations of graphene are considered. Influence of the time steps on the post yielding behaviour of graphene is studied. Based on the results, a time step of 0.1 fs is recommended for consistent and accurate simulation of crack propagation. Effect of temperature on the crack propagation in graphene is also studied, considering adiabatic and isothermal conditions. Total energy and stress fields are analyzed. A systematic study of the bond stretching and bond reorientation phenomena is performed, which shows that the crack propagates after significant bond elongation and rotation in graphene. Variation of the crack speed with the change in crack length is estimated. V C 2015 AIP Publishing LLC. [http://dx.
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