| Molecular simulation of the adsorption of linear alkane mixtures in pillared layered materials |
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| 作者姓名： | LI Wen-zhuo CHE Yu-liang LIU Zi-yang ZHANG Dan |
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| 作者单位： | Department of Chemistry, Zhejiang University, Hangzhou 310027, China |
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| 基金项目： | Project （No. X502034） supported by Research Institute Petroleum Processing of China |
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| 摘 要： | The adsorption isotherms of mixtures of linear alkanes, involving n-pentane, n-hexane, and n-heptane in pillared layered materials （PLMs） with three different porosities ψ-0.98, 0.94 and 0.87, and three pore widths H=1.02, 1.70 and 2.38 nm at temperature T=300 K were simulated by using configurational-bias Monte Carlo （CBMC） techniques in grand canonical ensemble. A grid model was employed to calculate the interaction between a fluid molecule and two layered boards here. For alkane mixtures, the n-heptane, the longest chain component in alkane mixtures, is preferentially adsorbed at low pressures, with its adsorption increasing and then decreasing as the pressure increases continuously while the n-pentane, the shortest chain component in alkane mixtures, is still adsorbed at high pressures; the adsorption of the longest chain component of alkane mixtures increases as the pore width and the porosity of PLMs increase.
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| 关 键 词： | 石化工业 吸附行为 烷烃 低温条件 |
| 收稿时间： | 2006-11-10 |
| 修稿时间： | 2007-01-04 |
Molecular simulation of the adsorption of linear alkane mixtures in pillared layered materials |
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| LI Wen-zhuo CHE Yu-liang LIU Zi-yang ZHANG Dan.Molecular simulation of the adsorption of linear alkane mixtures in pillared layered materials[J].Journal of Zhejiang University Science,2007,8(2):331-334. |
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| Authors: | Li Wen-zhuo Che Yu-liang Liu Zi-yang Zhang Dan |
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| Institution: | (1) Department of Chemistry, Zhejiang University, Hangzhou, 310027, China |
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| Abstract: | The adsorption isotherms of mixtures of linear alkanes, involving n-pentane, n-hexane, and n-heptane in pillared layered materials (PLMs) with three different porosities Ω=0.98, 0.94 and 0.87, and three pore widths
H=1.02, 1.70 and 2.38 nm at temperature T=300 K were simulated by using configurational-bias Monte Carlo (CBMC) techniques in grand canonical ensemble. A grid model
was employed to calculate the interaction between a fluid molecule and two layered boards here. For alkane mixtures, the n-heptane, the longest chain component in alkane mixtures, is preferentially adsorbed at low pressures, with its adsorption
increasing and then decreasing as the pressure increases continuously while the n-pentane, the shortest chain component in alkane mixtures, is still adsorbed at high pressures; the adsorption of the longest
chain component of alkane mixtures increases as the pore width and the porosity of PLMs increase.
Project (No. X502034) supported by Research Institute Petroleum Processing of China |
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| Keywords: | Molecular simulation Alkane mixtures Pillared layered materials (PLMs) |
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