Effect of Si/Al Ratio in the Faujasite Structure on Adsorption of Methane and Nitrogen: A Molecular Dynamics Study,Chemical Engineering & Technology

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Effect of Si/Al Ratio in the Faujasite Structure on Adsorption of Methane and Nitrogen: A Molecular Dynamics Study
Chemical Engineering & Technology ( IF 1.8 ) Pub Date : 2021-04-21 , DOI: 10.1002/ceat.202000356
Hojatollah Moradi ₁ , Hedayat Azizpour _{1,

2} , Hossein Bahmanyar ₁ , Nariman Rezamandi ₁ , Payam Zahedi ₃

Affiliation

Adsorption of methane and nitrogen, in pure and mixture states, on faujasite (FAU) zeolite was investigated by molecular dynamics (MD) simulation. FAU zeolite with Si/Al ratios of 1, 2, and 3 was tested to evaluate the effect of changes in the zeolite structure. Adsorption isotherms of methane and nitrogen were derived using MD simulation with COMPASS force field at various temperatures and pressures and the results were compared with experimental data. Methane/nitrogen selectivity was calculated to analyze the separation performance of FAU zeolite. Under all tested conditions, the calculated selectivities were higher than 2, which was in the acceptable range for separation. Diffusivity of the gases in the zeolite structure was assessed using mean square displacement analysis. The results demonstrated that a lower Si/Al ratio in the FAU structure yield higher methane adsorption.

中文翻译：

八面沸石结构中硅铝比对甲烷和氮吸附的影响：分子动力学研究

通过分子动力学 (MD) 模拟研究了纯态和混合态的甲烷和氮在八面沸石 (FAU) 沸石上的吸附。测试了 Si/Al 比为 1、2 和 3 的 FAU 沸石，以评估沸石结构变化的影响。甲烷和氮气的吸附等温线是使用 MD 模拟与 COMPASS 力场在各种温度和压力下得出的，并将结果与实验数据进行比较。计算甲烷/氮选择性以分析 FAU 沸石的分离性能。在所有测试条件下，计算的选择性均高于 2，在分离的可接受范围内。使用均方位移分析评估沸石结构中气体的扩散率。

更新日期：2021-06-18

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