Simulation Study on the Adsorption and Diffusion Behavior of Water Molecules in Modified MCM⁃41

doi:10.3969/j.issn.1672-6952.2022.03.001

Abstract

Abstract:

By constructing a skeleton model of MCM?41 loaded with various functional groups, the adsorption and diffusion properties of water molecules in McM?41 pores with different hydrophilic and hydrophobic properties were calculated by GCMC and MD simulations. The results show that the water adsorption isotherms of MCM?41 materials are mainly Ⅱ type. Hydrophilic functional groups loaded on MCM?41 pore surface can form hydrogen bonds with water molecules, so the interaction force on water molecules is about 114.27% higher than that of hydrophobic functional groups. The diffusion capacity of water molecules in the hole of MCM?41 is positively correlated with the hydrophilicity of surface functional groups, and the diffusion coefficient of water molecules in the material with hydrophilic surface is about 58.82% higher than that of the hydrophobic surface. It was proved that MCM?41 material with hydrophilic surface can promote the adsorption and diffusion behavior of water molecules in pores in aqueous environment.

Key words: Molecular simulation, Molecular diffusion, Adsorption isotherm, Dynamics

摘要：

通过构建多种官能团负载的MCM?41骨架模型，使用GCMC与MD模拟方法计算了水分子在不同亲疏水性质的MCM?41孔内的吸附及扩散性质。结果表明，MCM?41材料的水吸附等温线主要为Ⅱ型；负载到MCM?41孔表面的亲水官能团能够与水分子形成氢键，因此对水分子的相互作用力较疏水官能团高约114.27%；MCM?41孔内水分子的扩散能力与表面官能团的亲水性呈正相关，亲水表面的材料内水分子的扩散系数相较于疏水表面扩散系数高约58.82%；证明了亲水表面的MCM?41材料在含水环境中对孔内水分子的吸附扩散行为具有一定促进作用。

关键词: 分子模拟, 分子扩散, 吸附等温线, 动力学

CLC Number:

TE644

Shujun Chen, Jianlin Pei, Yue Fu, Yaxue Zhang. Simulation Study on the Adsorption and Diffusion Behavior of Water Molecules in Modified MCM⁃41[J]. Journal of Liaoning Petrochemical University, 2022, 42(3): 1-7.

陈树军, 裴剑霖, 付越, 张亚雪. 改性MCM⁃41孔内水分子吸附扩散行为的模拟研究[J]. 辽宁石油化工大学学报, 2022, 42(3): 1-7.

Figures/Tables 11

References 21

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原子类型	σ/nm	E/（kJ·mol^-1）
H	0	0
O（羟基）	0.307	0.995
O^[16]	0.271	1.536
Si^[16]	0.380	0.533
C^[17]	0.391	0.731
N^[17]	0.330	0.711
O（tip4p）	0.355	0.680
H（tip4p）	0	0

原子类型	σ/nm	E/（kJ·mol^-1）
H	0	0
O（羟基）	0.307	0.995
O^[16]	0.271	1.536
Si^[16]	0.380	0.533
C^[17]	0.391	0.731
N^[17]	0.330	0.711
O（tip4p）	0.355	0.680
H（tip4p）	0	0

官能团类型	比表面积/（m²·g^-1）	孔隙率/%	孔容积/（cm²·g^-1）
羟基	910.11	65.21	0.68
氨基	766.45	56.05	0.52
羧基	750.79	55.73	0.50
巯基	726.37	55.97	0.50
甲基	598.24	48.21	0.41
苯基	623.15	43.93	0.41
丁基	751.77	55.22	0.51

官能团类型	比表面积/（m²·g^-1）	孔隙率/%	孔容积/（cm²·g^-1）
羟基	910.11	65.21	0.68
氨基	766.45	56.05	0.52
羧基	750.79	55.73	0.50
巯基	726.37	55.97	0.50
甲基	598.24	48.21	0.41
苯基	623.15	43.93	0.41
丁基	751.77	55.22	0.51

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