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。
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.
作者
陈树军
裴剑霖
付越
张亚雪
Chen Shujun;Pei Jianlin;Fu Yue;Zhang Yaxue(College of Pipeline and Civil Engineering,China University of Petroleum(East China),Qingdao Shandong 266580,China;Qingdao Engineering Research Center of Efficient and Clean Utilization of Fossil Energy,Qingdao Shandong 266580,China;College of New Energy,China University of Petroleum(East China),Qingdao Shandong 266580,China)
出处
《辽宁石油化工大学学报》
CAS
2022年第3期1-7,共7页
Journal of Liaoning Petrochemical University
基金
国家自然科学基金项目(52176028)
山东省自然科学基金项目(ZR2019MEE005)
中央高校基本科研业务费专项资金资助项目(18CX02080A)。
关键词
分子模拟
分子扩散
吸附等温线
动力学
Molecular simulation
Molecular diffusion
Adsorption isotherm
Dynamics
作者简介
陈树军(1978-),男,博士,副教授,从事气体吸附与天然气预处理脱酸研究,E-mail:shujunchenfu@126.com。
