Institute of Chemistry, Department of Physical Chemistry, University of Pannonia, Veszprém, Hungary.
J Mol Model. 2012 Jun;18(6):2349-56. doi: 10.1007/s00894-011-1253-7. Epub 2011 Oct 8.
Water vapor removal from some simple gases using zeolite NaA was studied by molecular simulation. The equilibrium adsorption properties of H(2)O, CO, H(2), CH(4) and their mixtures in dehydrated zeolite NaA were computed by grand canonical Monte Carlo simulations. The simulations employed Lennard-Jones + Coulomb type effective pair potential models, which are suitable for the reproduction of thermodynamic properties of pure substances. Based on the comparison of the simulation results with experimental data for single-component adsorption at different temperatures and pressures, a modified interaction potential model for the zeolite is proposed. In the adsorption simulations with mixtures presented here, zeolite exhibits extremely high selectivity of water to the investigated weakly polar/non-polar gases demonstrating the excellent dehydration ability of zeolite NaA in engineering applications.
采用分子模拟方法研究了沸石 NaA 对一些简单气体中水蒸气的去除。利用巨正则蒙特卡罗模拟计算了在脱水沸石 NaA 中 H(2)O、CO、H(2)、CH(4)及其混合物的平衡吸附特性。模拟采用适用于纯物质热力学性质再现的 Lennard-Jones + Coulomb 型有效对势模型。基于模拟结果与不同温度和压力下单组分吸附的实验数据的比较，提出了一种沸石的改进相互作用势模型。在本文提出的混合物吸附模拟中，沸石对所研究的弱极性/非极性气体表现出极高的水选择性，展示了沸石 NaA 在工程应用中的优异脱水能力。
