改性MCM-41孔内水分子吸附扩散行为的模拟研究

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

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。

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 mainlyⅡtype.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.