Bae Se Won, Cho Soo Gyeong
The 4th R&D Institute, Agency for Defense Development (ADD), P.O. Box 35-42, Yuseong, Daejeon, 34186, South Korea.
Research Institute of Sustainable Manufacturing System, Korea Institute of Industrial Technology, Cheonan, Chungnam, 31056, South Korea.
J Mol Model. 2016 Jul;22(7):147. doi: 10.1007/s00894-016-3013-1. Epub 2016 Jun 4.
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 °C. However, the positional preference of the NMs found at ambient temperature to 100 °C was not the same as that observed at 1000 °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 °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. Graphical Abstract Attractive interactions between the nitromethanes and the buckybowl caps as well as the carbon nanotube wall.
我们利用分子动力学（MD）来研究封闭在由巴基碗帽密封的碳纳米管（CNT）容器内的硝基甲烷分子（NMs）的行为。采用两种不同尺寸的CNT容器，即（10,10）和（20,20），来容纳高能NMs。将NMs装入这些容器后，在不同的装载密度下进行MD模拟。装载密度从0.4 g/cc变化到2.0 g/cc。在低装载密度下，NMs优先驻留在CNT壁表面附近（沿圆柱方向定向）和巴基碗帽附近（沿主轴方向定向）。这种行为表明巴基碗帽和CNT壁与NMs之间存在吸引相互作用。将温度从环境温度升高到100°C时，容器内NMs的分布没有变化。然而，由于NMs热运动增加，在环境温度至100°C时发现的NMs的位置偏好与在1000°C时观察到的不同。CNT容器的尺寸对NMs的流动性有显著影响。从25°C到100°C，（10,10）CNT容器内的NMs仅在低装载密度下可移动。另一方面，在（20,20）CNT容器中，NMs在装载密度高达1.6 g/cc时表现出良好的流动性。图形摘要 硝基甲烷与巴基碗帽以及碳纳米管壁之间的吸引相互作用。
