Molecular dynamics study of the behavior of nitromethanes enclosed inside carbon nanotube containers

SW Bae and SG Cho, JOURNAL OF MOLECULAR MODELING, 22, 147 (2016).

DOI: 10.1007/s00894-016-3013-1

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 density was changed from 0.4 to 2.0 g/cc. At low loading densities, NMs preferentially resided near the surface of the CNT wall (orienting themselves in the cylindrical direction) and near the buckybowl caps (orienting themselves in the principal-axis direction). This behavior suggests the buckybowl caps and the CNT wall have attractive interactions with the NMs. The distribution of the NMs inside the containers did not change upon increasing the temperature from ambient to 100 degrees C. However, the positional preference of the NMs found at ambient temperature to 100 degrees C was not the same as that observed at 1000 degrees C due to the increased thermal motions of the NMs. The size of the CNT container had a significant effect on the fluidity of the NMs. From 25 to 100 degrees C, the NMs inside the (10,10) CNT container were only mobile at low loading densities. On the other hand, in the (20, 20) CNT container, the NMs showed good mobility up to a loading density of 1.6 g/cc.

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