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| 1 | N-doped porous graphene for carbon dioxide separation:a molecular dynamics study显示文摘Using molecular dynamics simulations,it is shown that N-doped porous graphene membrane can efficiently separate CO2from the CO2/CH4mixture.The effects of pore rim modifications,N-doping sites,initial gas pressure,and feed gas compositions on CO2separation performance of N-doped porous graphene membrane are also examined.It is found that gas permeability increases with increasing initial gas pressure or the feed gas percentages.Pore rim modifications with nitrogen atoms(pyridinic N)can significantly improve the selectivity of CO2over CH4owing to the enhanced electrostatic interactions compared to the unmodified one,and the all-N-modified pore-16 shows the highest CO2selectivity over CH4(*29).Doping N atoms on the graphene sheets(quaternary N)has little effect on the CO2selectivity.Our study demonstrates that the N-doped porous graphene is an excellent candidate for CO2separation,which may be beneficial for the realization of a low carbon society. | Qingzhong Xue Meixia Shan Yehan Tao Zilong Liu Cuicui Ling Yonggang Du | 2014 | Chinese Science Bulletin2014，59，29： | 3 |
| 2 | Influence of filling atoms on radial collapse and elasticity of carbon nanotubes under hydrostatic pressure显示文摘Using molecular mechanics and molecular dynamics simulations, we focus on the influence of filling atoms on radial collapse and elasticity of single-walled carbon nanotubes(SWNTs). It is shown that the filled argon(Ar) and silicon(Si) atoms can effectively improve the resistance to high pressure and radial elasticity of SWNT, which may attribute to the strong repulsive force from the filled Ar(Si) atoms. However, due to the strong interaction of Cu atoms, filling Cu atoms deteriorate SWNT's radial elasticity. In addition, it is found that the phase transitions of the atoms filled in SWNT occur in the process of loading and unloading pressure, so that the electrical properties of the SWNTs filled with atoms change in the process of loading and unloading pressure. In view of the restorability of SWNT filled with Si atoms upon unloading, the filled SWNTs can be used to develop a new class of nano-electronic devices such as pressure sensor, relay and memory, etc. | Zhi-De Han Cui-Cui Ling Qi-Kai Guo Hai-Peng Lu Hong-Guang Sui Jiao-Jian Yin Long-Jiang Deng | 2015 | Science Bulletin2015，60，17： | 0 |
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