Modeling the structural evolution of carbide-derived carbons using quenched molecular dynamics

JC Palmer and A Llobet and SH Yeon and JE Fischer and Y Shi and Y Gogotsi and KE Gubbins, CARBON, 48, 1116-1123 (2010).

DOI: 10.1016/j.carbon.2009.11.033

We develop morphologically realistic models for amorphous carbon using quenched molecular dynamics. We show that as the thermal quench rate is decreased, the model structures become more highly ordered, forming large graphene-like fragments and regularly shaped porous features. The evolution of these changes is compared with a series of carbide-derived carbons synthesized from crystalline TiC using different chlorination temperatures. In general, we find that the structural changes in the models are similar to those seen in experiment and that these changes have a significant impact on pore size distributions, specific surface areas, and adsorption isotherms, which are used to empirically characterize microporous carbons. (C) 2009 Elsevier Ltd. All rights reserved.

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