摘要
利用分子动力学模拟技术探究了乙醚和丙酸钠分子,在含水率(质量分数)分别为4.87%和9.74%的单层蒙脱石(MMT)界面中的吸附情况。研究发现,丙酸钠中羧基氧原子与基体的结合更为强烈,吸附能约为乙醚的4~8倍。水分子对MMT基体与有机物的结合有重要影响,随着含水率增加,丙酸钠与MMT表面吸附作用减弱,而乙醚的吸附作用随着含水率的增加而增加。这种作用与有机物种类、有机物结合位点和含水率有关。从原子尺度揭示了MMT与减水剂,以及牺牲剂间相互作用的本质。
The binding behavior of ether and sodium propionic at the interface of montmorillonite(MMT)with water contents(mass fraction)of 4.87%and 9.74%is studied through molecular dynamics simulations.The oxygen atom in carboxyl of the propionic is found a strong binder to the interface,and adsorption energy of the propionic is about 4-8 times of that of ether.The role of water molecules is critical in the binding between MMT and organic molecules.With the increase of water content,the propionate binds less tightly to the MMT,whereas the ether binds more tightly.This effect is related to the types,binding sites of organic matter and different water contents.This study provides atomistic details for revealing the working mechanism of MMT,water reducer and sacrificial agent for concrete.
作者
王志宇
李龙
何友林
茹军辉
余睿
余泽川
尹天一
李珂珂
徐刘浏
WANG Zhiyu;LI Long;HE Youlin;RU Junhui;YU Rui;YU Zechuan;YIN Tianyi;LI Keke;XU Liuliu(State Key Laboratory of Silicate Materials for Architectures,Wuhan University of Technology,Wuhan 430070,China;International School of Materials Science and Engineering,Wuhan University of Technology,Wuhan 430070,China;Guangdong Sanhe Pipe Pile Co.,Ltd.,Zhongshan 528400,China;School of Civil Engineering and Architecture,Wuhan University of Technology,Wuhan 430070,China)
出处
《材料科学与工程学报》
CAS
CSCD
北大核心
2023年第3期397-403,共7页
Journal of Materials Science and Engineering
基金
国家自然科学基金资助项目(52178249)。
关键词
分子动力学
聚羧酸减水剂
钠基蒙脱石
聚丙烯酰胺
吸附
Molecular dynamics
Polycarboxylate ethers plasticizer
Sodium montmorillonite
Polyacrylamide
Adsorption
作者简介
王志宇,男,主要从事硅酸盐材料的研究。E-mail:wangzhiyu@whut.edu.cn;通信作者:余睿,研究员,博导。研究方向:主要从事先进水泥基复合材料的研究。E-mail:r.yu@whut.edu.cn。
