氧化石墨烯环境下C-S-H生成分子动力学研究  

Molecular Dynamics of C-S-H Formation in Graphene Oxide Environment

作　　者：郭凯[1] 潘文浩[2] 何淼弘 刘琳[1] GUO Kai;PAN Wenhao;HE Miaohong;LIU Lin(School of Civil Engineering,Shenyang Jianzhu University,Shenyang,China,110168;School of Materials Science and Engineering,Shenyang Jianzhu University,Shenyang,China,110168)

机构地区：[1]沈阳建筑大学土木工程学院,辽宁沈阳110168 [2]沈阳建筑大学材料科学与工程学院,辽宁沈阳110168

出　　处：《沈阳建筑大学学报（自然科学版）》2021年第5期892-899,共8页Journal of Shenyang Jianzhu University：Natural Science

基　　金：国家自然科学基金项目(51678374)。

摘　　要：目的研究氧化石墨烯(GO)对水化硅酸钙(C-S-H)早期生长的影响机理,比较有无GO环境下C-S-H的结构差异。方法采用反应分子动力学,利用氧化硅溶胶凝胶合成过程的硅链结构聚合反应,模拟在4 nm GO纳米狭缝中C-S-H的生成过程,分析体系内C-S-H结构演变、径向分布函数、化学组分及Q_(n)单元的分布。结果GO体系内,钙、硅离子分布出现富集区,硅原子与桥位氧原子键连单元比例增加,Q_(3)、Q_(4)等高聚合度单元数量大幅提高。结论GO的位阻效应以及含氧基团的离子吸附作用,降低了C-S-H的聚合势垒,提高了C-S-H的聚合度。The mechanism of the effect of graphene oxide(GO)on the early growth of calcium silicate hydrate(C-S-H)is studied,and the structural differences of C-S-H in the environment with and without GO are compared.The formation process of C-S-H is simulated in 4 nm GO nanocrystalline slit by the reaction molecular dynamics and using the silicon chain structure polymerization reaction in the sol-gel synthesis process of silicon oxide.The structure evolution,radial distribution function,chemical composition and Q_(n)unit distribution of C-S-H in the system were analyzed.The simulation results show that in GO system the distribution of calcium and silicon ions has rich areas,the proportion of bonding units between silicon atoms and bridge oxygen atoms increases,and the number of units with high degree of polymerization such as Q_(3)and Q_(4)increases significantly.It can be concluded that the steric hindrance effect of GO and the ion adsorption of oxygen-containing groups reduce the polymerization barrier of C-S-H and improve the degree of polymerization of C-S-H.

关 键 词：分子动力学 水化硅酸钙 氧化石墨烯 聚合反应 

分 类 号：TU528.582[建筑科学—建筑技术科学]