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A sphere-in-contact model is presented that is used to build physical models of carbon materials such as graphite, graphene, carbon nanotubes and fullerene. Unlike other molecular models, these models have correct scale and proportions because the carbon atoms are represented by their atomic radius, in contrast to the more commonly used space-fill models, where carbon atoms are represented by their...
We utilized molecular dynamics (MD) to investigate the behavior of nitromethane molecules (NMs) enclosed inside carbon nanotube (CNT) containers sealed with buckybowl caps. Two different sizes of CNT containers, i.e., (10,10) and (20,20), were employed to contain the energetic NMs. After loading the NMs into these containers, MD simulations were carried out at different loading densities. The loading...
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