Aligned Carbon Nanotubes/Amorphous Porous Carbon Nanocomposite: A Molecular Simulation Study

K Chae and LP Huang, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 6806-6812 (2015).

DOI: 10.1021/acs.jpcc.5b00445

A nanocasting method in molecular dynamics (MD) simulation was developed to mimetically synthesize nanocomposites that contain aligned carbon nanotubes (CNTs) as fillers in an amorphous porous carbon (a-PC) matrix. Structural features of aligned CNTs/a-PC nanocomposites such as the crystallinity of the CNT and the matrix as well as the interfacial bond density between these two components can be controlled by the synthesis parameters, for instance, (0 the interaction strength between a template and carbon atoms, and (ii) the quench rate used in the mimetic nanocasting process. Our study shows that properties such as the Young's modulus and budding resistance of aligned CNTs/a-PC nanocomposites can be tuned via the mimetic synthesis process. These mimetic models allow us to quantify the relationship between the structure and properties of aligned CNTs/a-PC nanocomposites, and to identify the optimal synthesis parameters for desired structure and properties.

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