Influence of Associated Cations on the Transport and Adsorption of Chloride Ions in the Nano-channel of Calcium Aluminosilicate Hydrate Gel:A Molecular Dynamics Study  

作　　者：YANG Jun ZHANG Gaozhan DING Qingjun WANG Aiguo HOU Dongshuai 杨军;ZHANG Gaozhan;丁庆军;WANG Aiguo;HOU Dongshuai(Anhui Province Engineering Laboratory of Advanced Building Materials,School of Materials and Chemical Engineering,Anhui Jianzhu University,Hefei,230601,China;State Key Laboratory of Silicate Materials for Architectures,School of Materials Science and Engineering,Wuhan University of Technology,Wuhan,430070,China;School of Materials Science and Engineering,Department of Civil Engineering,Qingdao University of Technology,Qingdao,266033,China)

机构地区：[1]Anhui Province Engineering Laboratory of Advanced Building Materials,School of Materials and Chemical Engineering,Anhui Jianzhu University,Hefei,230601,China [2]State Key Laboratory of Silicate Materials for Architectures,School of Materials Science and Engineering,Wuhan University of Technology,Wuhan,430070,China [3]School of Materials Science and Engineering,Department of Civil Engineering,Qingdao University of Technology,Qingdao,266033,China

出　　处：《Journal of Wuhan University of Technology(Materials Science)》2022年第5期963-976,共14页武汉理工大学学报（材料科学英文版）

基　　金：Funded by the National Natural Science Foundation of China(Nos.52008002,U21A20149,U2006224 and 51978352);the Open Foundation of the State Key Laboratory of Silicate Materials for Architectures(Wuhan University of Technology)(No.SYSJJ2022-22);Anhui Province Engineering Laboratory of Advanced Building Materials(No.JZCL2202ZR)。

摘　　要：Molecular dynamics simulation was utilized to investigate the transport and adsorption of chloride in the nanopore of calcium aluminosilicate hydrate(C-A-S-H)with associated cation types of Ca,Mg,Na and K.The local ionic structure,atomic dynamics and bond stability were analyzed to elucidate the interaction between cations and chloride ions.The results show that interfacial chloride is absorbed through the ion pairing formation in the vicinity of C-A-S-H substrate.Interfacial cations can simultaneously interact aluminosilicate chains,water molecules and Cl^(-)ions,which restrict the motion of interfacial Cl^(-)ions.Pore solution chloride can be immobilized through the solvation effect of cations.Cations along with their hydration shell can connect to neighboring Cl^(-)ions to decrease their mobility.Owing to the varied ionic chemistry,cations show different interaction strength with neighboring water molecules and anions,which determines the chloride transport behavior in the nanopore of C-A-S-H.The chloride immobilization capacity of C-A-S-H nanopore with different associated cations is listed in following order:Mg^(2+)Ca^(2+)<Na^(+)≈K^(+),which agrees reasonably with previous experiments.

关 键 词：calcium aluminosilicate hydrate nanometer channel confinement chloride immobilization associated cations ionic structure 

分 类 号：TU528[建筑科学—建筑技术科学]