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.
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页数：10
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