Acta Chimica Sinica ›› 2007, Vol. 65 ›› Issue (7): 619-624. Previous Articles     Next Articles

Original Articles


李文卓, 车宇樑, 张丹, 刘子阳*   

  1. (浙江大学化学系 杭州 310027)
  • 收稿日期:2006-06-09 修回日期:2006-11-03 出版日期:2007-04-14 发布日期:2007-04-14
  • 通讯作者: 刘子阳

Simulation and Optimization of Model Parameters for Adsorption of Methane on Pillared Clay

LI Wen-Zhuo; CHE Yu-Liang; ZHANG Dan; LIU Zi-Yang*   

  1. (Department of Chemistry, Zhejiang University, Hangzhou 310027)
  • Received:2006-06-09 Revised:2006-11-03 Online:2007-04-14 Published:2007-04-14
  • Contact: LIU Zi-Yang

A grand canonical Monte Carlo (GCMC) method was carried out to simulate the adsorption of methane being a main component in natural gas on ZrO2 pillared clay. In the simulation, wall potential model and optimized model parameters, σfw and εfw, were employed to make simulation results reflect very well the real interaction between methane molecules and inorganic layered boards in pillared clay. In the optimization of wall model parameters, firstly, positions of methane were changed systemically in montmorillonite crystal structure, and then a series of Lennard-Jones potential curves reflecting the interaction between methane molecules and layered boards were obtained; secondly, those Lennard-Jones potential curves were simulated through the least squares method, so a series of values of two cross-interaction parameters were obtained; finally, the even values of σfw and εfw were introduced into the formula of wall potential model, which was proved to be very effective because the simulation result was in good agreement with the experimental data. Based on optimized parameters, the adsorptions of methane on three different porosity ZrO2 pillared clays (ZPC) with the layer distance of 0.64 nm at 245 K have been simulated. It was thought that the proper pressure of methane molecules adsorbed on ZPC materials was in the range 3~4 MPa, and the larger the porosity of ZPC materials, the more the amount of the methane adsorbed on ZPC materials.

Key words: Monte Carlo simulation, optimized parameter, methane, pillared clay