Influence mechanism of Fe^(3+)doping on the hydrophobic regulation of kaolinite/water interface:Experiments and MD simulations  

作　　者：Jun Chen Huanhuan Shang Yunjia Ling Feifei Jia Yali Cheng Fanfei Min 

机构地区：[1]Department of Materials Science and Engineering,Anhui University of Science and Technology,Huainan 232001,China [2]Doctorado Institucional de Ingeniería y Ciencia de Materiales,Universidad Autónoma de San Luis Potosí(UASLP),Sierra Leona 530,San Luis Potosí78210,Mexico [3]School of Resources and Environmental Engineering,Wuhan University of Technology,Wuhan 430070,China

出　　处：《International Journal of Mining Science and Technology》2024年第11期1575-1586,共12页矿业科学技术学报（英文版）

基　　金：supported by the National key research and development Program of China(No.2023YFE0100600);the National Natural Science Foundation of China(Nos.52174233 and 52474282);the Natural Science Research Project of Anhui Educational Committee(No.2022AH030083)。

摘　　要：The surface/interfacial reactivity of clay is a critical factor influencing the sedimentation of coal slurry water.To achieve efficient sedimentation of coal slurry water,this paper introduces a novel approach that regulates the hydrophobicity of defective active sites in clay minerals.Fe^(3+)-doped kaolinite(Fe^(3+)-Kao)was synthesized by hydrothermal methods.Subsequently,tests were conducted on the adsorption capacity,surface wettability,and agglomeration sedimentation of alkyl amine/ammonium salts(AAS)on Fe^(3+)-Kao surfaces.Fe^(3+)doping significantly enhances AAS adsorption and alters surface properties from hydrophilic to hydrophobic,promoting kaolinite particle aggregation and sedimentation,thereby improving coal slurry water treatment efficiency.Molecular dynamics(MD)simulations were performed to analyze the statistical adsorption behavior of AAS on Fe^(3+)-Kao surfaces.The simulation results indicate that the mechanism by which Fe^(3+)doping influences the hydrophobic regulation of kaolinite surfaces is due to the enhanced interfacial interactions between the kaolinite surface and AAS,where the interfacial effects are more pronounced on surfaces closer to the dopant sites.The findings of this research offer valuable insights for future studies on other types of lattice defects in clay minerals,as well as for the development of more efficient treatment chemicals for coal slurry water.

关 键 词：KAOLINITE Fe^(3+)doping Hydrophobic regulation Hydrothermal synthesis Molecular dynamics 

分 类 号：O647.3[理学—物理化学] X751[理学—化学]