Molecular simulation of the adsorption of linear alkane mixtures in pillared layered materials

作者：Li Wen-zhuo; Che Yu-liang; Liu Zi-yang^*; Zhang Dan

来源：Journal of Zhejiang University-Science A(Applied Physics & Engineering), 2007, 8(2): 331-334.

DOI：10.1631/jzus.2007.A0331

• molecular simulation
• alkane mixtures
• pillared layered materials (PLMs)

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 Psi= 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.

• 出版日期2007-2
• 单位浙江大学