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蒙脱石对极性、阳离子和阴离子聚合物吸附机制的分子动力学研究

A molecular dynamics study on adsorption mechanisms of polar, cationic, and anionic polymers on montmorillonite.

作者信息

Qu Yuanzhi, Lin Ling, Gao Shifeng, Yang Yukun, Huang Hongjun, Li Xin, Ren Han, Luo Wenjia

机构信息

CNPC Engineering Technology R&D Company Limited Beijing 102206 P. R. China.

School of Chemistry and Chemical Engineering, Southwest Petroleum University Chengdu 610500 P. R. China

出版信息

RSC Adv. 2023 Jan 11;13(3):2010-2023. doi: 10.1039/d2ra07341b. eCollection 2023 Jan 6.

DOI:10.1039/d2ra07341b
PMID:36712645
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9832364/
Abstract

Adsorption of polymers on clay in aqueous solutions has wide applications in environmental, medical, and energy-related areas, but the interactions between polymers and clay under varied conditions are still not fully understood. In this study, we investigated the adsorption mechanisms of four polymers belonging to different categories, namely anionic poly(acrylic acid) (poly-AA), cationic poly(diallyldimethylammonium chloride) (poly-DADMAC), nonionic polyacrylamide (poly-AM), and the copolymer of AA and DADMAC (poly-AADADMAC). By using molecular dynamics simulations, we compared the desorption kinetics of these polymers at different temperatures and found that poly-AA and poly-AM have the weakest and strongest adsorption abilities, respectively. Polymer adsorptions are slightly more stable at higher pressures, and high salinity favors the adsorption of charged polymers. Further analysis suggests that the adsorption of anionic poly-AA is less stable than that of cationic poly-DADMAC because the latter is attracted to the negatively charged surface by direct coulombic forces, and poly-AM is stabilized by van der Waals forces and hydrogen bonds. This study provides insights on how to enhance the adsorption affinity of polymers on a clay surface and may help the design or improvement of polymer/clay nanocomposite materials.

摘要

聚合物在水溶液中对黏土的吸附在环境、医学和能源相关领域有广泛应用，但聚合物与黏土在不同条件下的相互作用仍未被完全理解。在本研究中，我们研究了四种不同类型聚合物的吸附机制，即阴离子型聚丙烯酸（聚-AA）、阳离子型聚二烯丙基二甲基氯化铵（聚-DADMAC）、非离子型聚丙烯酰胺（聚-AM）以及AA与DADMAC的共聚物（聚-AADADMAC）。通过分子动力学模拟，我们比较了这些聚合物在不同温度下的解吸动力学，发现聚-AA和聚-AM的吸附能力分别最弱和最强。聚合物吸附在较高压力下略更稳定，高盐度有利于带电聚合物的吸附。进一步分析表明，阴离子型聚-AA的吸附比阳离子型聚-DADMAC的吸附稳定性差，因为后者通过直接库仑力被吸引到带负电的表面，而聚-AM通过范德华力和氢键得以稳定。本研究为如何提高聚合物在黏土表面的吸附亲和力提供了见解，并可能有助于聚合物/黏土纳米复合材料的设计或改进。

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