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Multiscale computational defect engineering of nano carbon
to design interface and interphase of nano heterogeneous structures
In various nanocarbon structures such as carbon nanotube(CNT) and graphene, several intrinsic defects are formed. To the current state-of-the art techniques to grow CNT and graphene from catalysis, 'defect-free' is almost impossible. Representative defects of CNTs and graphene are voids, adatom, rehybridization, Thrower-Stone-Wales defects. Since chemical functionalization also breakes sp2 carbon structure, most of chemical solution-based approaches involves generation of defects.
Since defects of nanocarbon degrades the physical properties of CNT and graphene, scientists try to remove defects in synthesis of nanocarbon-based structures to take advantage of excellent properties of them. However, since chemical reactivity of nanocarbon can be tailored by the defects, we propose a new defect engineering to design interface of heterogeneous structures.
Watch the two movie clips simulated by Prof. Yang using LAMMPS molecular simulation code. Thanks to the randomly generated TSW defect, polymers are rather uniformly self assembled to the surface of zigzag CNT. The results imply the possibility of designed defect for tailoring of interfacial characteristis and storage characteristics of polymer nanocarbon structures !
Reference
[1] Seunghwa Yang, Suyoung Yu, Maenghyo Cho, "Influence of Thrower-Stone-Wales defects on the interfacial properties of carbon nanotube/polypropylene composites by a molecular dynamics approache," Carbon, Vol.55, 133-143, 2013
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