Interaction between PAM and kaolinite (001) surface in aqueous solution, insights from DFT and MD simulations

被引：27
作者：
Zhang, Di [1 ]
Li, Yizhang [1 ]
Huang, Yufeng [1 ]
Zhao, Zuoguang [1 ]
Zhang, Zhijun [1 ,2 ]
机构：
[1] China Univ Min & Technol, Sch Chem & Environm Engn, Beijing 100083, Peoples R China
[2] Ding 11 Xueyuan Rd, Beijing 100083, Peoples R China
来源：
APPLIED SURFACE SCIENCE | 2022年 / 604卷
基金：
中国国家自然科学基金;
关键词：
Kaolinite; Polyacrylamide; Adsorption behavior; Wettability; Density functional theory; Molecular dynamics simulation; DEWATERING BEHAVIOR; ADSORPTION; FLOCCULATION; POLYACRYLAMIDE; CHEMISTRY; MECHANISM; POLYMERS; SMECTITE; DENSITY; CATIONS;
D O I：
10.1016/j.apsusc.2022.154576
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Molecular dynamics (MD) simulations and density functional theory (DFT) calculations were performed to investigate the adsorption of cationic polyacrylamide (CPAM), nonionic polyacrylamide (NPAM), and anionic polyacrylamide (APAM) on the kaolinite (001) surface. DFT calculations revealed that O atoms are the active sites for the amide group and anionic group, while the active sites of the cationic group are O atoms and the quaternary ammonium group. The adsorption behaviors have been studied in terms of relative concentration distribution, interaction energy, number density, and self-diffusion coefficient. MD simulations indicated that the order of the adsorption strength and bridging performance is CPAM > NPAM > APAM. However, NPAM is easier to form hydrogen bonds with the atoms on the kaolinite (001) surface compared with CPAM and APAM. Moreover, the electrostatic interaction is the main driving force for the adsorption of the three polyacrylamides on the kaolinite (001) surface. Analysis of the dynamic properties of water indicated that the effect of poly-acrylamide adsorption on the wettability of the kaolinite (001) surface showed identical trends as adsorption strength. The simulation results are in good agreement with the experimental data.
引用
收藏
页数：10
相关论文
共 38 条
[1]   The influential role of pulp chemistry, flocculant structure type and shear rate on dewaterability of kaolinite and smectite clay dispersions under couette Taylor flow conditions [J].
Addai-Mensah, J. ;
Yeap, K. Y. ;
McFarlane, A. J. .
POWDER TECHNOLOGY, 2007, 179 (1-2) :79-83
[2]   Microscopic and physicochemical studies of polymer-modified kaolinite suspensions [J].
Cao, J. ;
Kang, X. ;
Bate, B. .
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 2018, 554 :16-26
[3]   Experimental and molecular dynamics simulation study on the effect of polyacrylamide on bauxite flotation [J].
Chang, Ziyong ;
Sun, Chunbao ;
Kou, Jue ;
Fu, Guangqin ;
Qi, Xiaoyue .
MINERALS ENGINEERING, 2021, 164
[4]   Mechanism research on surface hydration of kaolinite, insights from DFT and MD simulations [J].
Chen, Jun ;
Min, Fan-fei ;
Liu, Ling-yun ;
Liu, Chun-fu .
APPLIED SURFACE SCIENCE, 2019, 476 :6-15
[5]   Adsorption of polyacrylamide on smectite, illite, and kaolinite [J].
Deng, YJ ;
Dixon, JB ;
White, GN .
SOIL SCIENCE SOCIETY OF AMERICA JOURNAL, 2006, 70 (01) :297-304
[6]   PARTICLE FLOCCULATION BY ADSORBING POLYMERS [J].
DICKINSON, E ;
ERIKSSON, L .
ADVANCES IN COLLOID AND INTERFACE SCIENCE, 1991, 34 :1-29
[7]   MOLECULAR ORBITAL THEORY OF ORIENTATION IN AROMATIC, HETEROAROMATIC, AND OTHER CONJUGATED MOLECULES [J].
FUKUI, K ;
YONEZAWA, T ;
NAGATA, C ;
SHINGU, H .
JOURNAL OF CHEMICAL PHYSICS, 1954, 22 (08) :1433-1442
[8]   ROLE OF FRONTIER ORBITALS IN CHEMICAL-REACTIONS [J].
FUKUI, K .
SCIENCE, 1982, 218 (4574) :747-754
[9]   INTERACTION FRONTIER ORBITALS [J].
FUKUI, K ;
KOGA, N ;
FUJIMOTO, H .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1981, 103 (01) :196-197
[10]   Microscopic adsorption behaviors of ionic surfactants on lignite surface and its effect on the wettability of lignite: A simulation and experimental study [J].
Guo, Jianying ;
Xia, Yangchao ;
Liu, Yutao ;
Liu, Shengyu ;
Zhang, Lei ;
Li, Bao .
JOURNAL OF MOLECULAR LIQUIDS, 2022, 345
1234