论文部分内容阅读
提出了一个混合势模型,利用巨正则系综蒙特卡罗方法分别研究了氮气、甲烷及乙烷在MCM-41中的吸附等温线。该混合势模型采用我们最近提出的完全解析的势模型描述孔壁中氧原子对MCM-41中流体分子的作用,采用Tjaljopoulos 等提出的势模型近似表征MCM-41表面硅醇基团和一些未知因素对流体分子的作用。计算结果表明,混合势模型吸收了被混合的两个势模型的优点,较单独使用一个模型计算精度具有较大改进,能更好地表征中孔分子筛MCM-41。
A mixed potential model was proposed. The adsorption isotherms of nitrogen, methane and ethane in MCM-41 were studied by using the Monte Carlo method. This hybrid potential model uses the fully analytical potential model we recently proposed to describe the effect of oxygen atoms in the pore walls on the fluid molecules in MCM-41. The potential model proposed by Tjaljopoulos et al. Is used to approximate the surface silanol groups and some unknown pairs of MCM-41 The role of fluid molecules. The calculated results show that the mixed potential model has the advantage of absorbing the two potential models mixed, which shows that MCM-41 is better characterized than the single model alone.