Structure and dynamics of water in TiO_(2) nano slits:The influence of interfacial interactions and pore sizes  

作　　者：Mingjie Wei Yong Wang 

机构地区：[1]State Key Laboratory of Materials-Oriented Chemical Engineering,and College of Chemical Engineering,Nanjing Tech University,Nanjing 211816,China

出　　处：《Chinese Journal of Chemical Engineering》2021年第3期67-74,共8页中国化学工程学报（英文版）

基　　金：Financial support from the National Key Research and Development Program of China(2017YFC0403902);the Jiangsu Natural Science Foundations(BK20190085).

摘　　要：The interaction of water with TiO_(2) surfaces is of enduring interest because of wide applications of the TiO_(2) materials in aqueous environments.The structure and dynamic properties of water molecules in TiO_(2) nanopores are crucial as increasingly TiO_(2) materials are synthesized into nanoporous structures.In this work,the structural and dynamic properties of water molecules in nanoscale slit pores of TiO_(2) are investigated,by using three sets of force field models for the water-TiO_(2) interaction,as well as four TiO_(2) slit pore widths.It is concluded that the water-TiO_(2) interaction dominates the interfacial structure of water molecules,while the dynamic properties of water molecules are primarily influenced by the slit width in both interfacial and central regions.These findings indicate that both of the fluid properties and the interactions of fluids with pore wall will determine the transport properties of fluid in nanopores.If the pore size is large enough,e.g.1.0 nm or larger in this work,the transport properties will be determined most by the fluids themselves.For the cases of pores whose sizes are in the range of interfacial region,the influences of pore size and interfacial interaction will interfere each other.

关 键 词：TiO_(2) WATER Molecular dynamics REAXFF NANOPORE Transport 

分 类 号：TB383.1[一般工业技术—材料科学与工程] TQ134.11[化学工程—无机化工]