Chempath Shaji, Denayer Joeri F M, De Meyer Kurt M A, Baron Gino V, Snurr Randall Q
Department of Chemical Engineering and Center for Catalysis and Surface Science, Northwestern University, Evanston, Illinois 60208, USA.
Langmuir. 2004 Jan 6;20(1):150-6. doi: 10.1021/la035362+.
A combination of experimental and computational studies of adsorption from liquid-phase mixtures of linear alkanes in the zeolite silicalite is presented here. Configurational biased grand canonical Monte Carlo simulations combined with identity-swap moves are used to equilibrate the simulations in reasonable times. Interesting trends observed in experiments have been captured quantitatively by simulations. A siting analysis of the simulation data reveals that, during adsorption from a liquid mixture, shorter alkanes prefer the zigzag channels and longer alkanes concentrate in the straight channels of silicalite.
本文介绍了对直链烷烃在沸石硅沸石中液相混合物吸附的实验和计算研究的结合。结合恒等交换移动的构型偏倚巨正则蒙特卡罗模拟用于在合理时间内使模拟达到平衡。模拟定量地捕捉到了实验中观察到的有趣趋势。对模拟数据的位置分析表明，在从液体混合物吸附过程中，较短的烷烃倾向于之字形通道，而较长的烷烃集中在硅沸石的直通道中。
