有色金属科学与工程2016，Vol.7Issue(6)：25-29,5.DOI:10.13264/j.cnki.ysjskx.2016.06.005
聚丙烯酸在硅酸二钙表面吸附的分子动力学模拟
Molecular dynamics simulation of adsorption of polyacrylic acid on surface of dicalcium silicate
摘要
Abstract
The interactions between polyacrylic acid (PAA) and β-dicalcium silicate (110) crystal face were simulated by molecular dynamics (MD).The results show that the binding energy for the polyacrylic acid polymer with β-dicalcium silicate (110) crystal is negative and increases with the increasing in the degree of polymerization of polyacrylic acid within simulation range, which indicate that the polyacrylic acid can be adsorbed well on the β-dicalcium silicate crystal face. The analysis of various interactions and pair correlation functions of all systems and adsorption conformation chart indicate that binding energies are mainly determined by coulomb interaction. The results of molecular dynamics simulation of carboxyl groups at different positions of polyacrylic acid also differs greatly. The strength of torsion fluctuation of the chain end carboxyl is larger than that of the mid-chain. Both of those indicate that the mid-chain carboxyl's adsorption with β-2CaO·SiO2 crystals is firmer than the chain end carboxyl's adsorption with β-2CaO·SiO2 crystals, and more effective. Thus, clinker secondary reaction can be inhibited.关键词
聚丙烯酸/β-硅酸二钙/分子动力学模拟/径向分布函数/二面角Key words
polyacrylic acid/β-dicalcium silicate/molecular dynamics simulation/radial distribution function/dihedral angle分类
化学化工引用本文复制引用
佟志芳,胡斌,肖成,魏战龙..聚丙烯酸在硅酸二钙表面吸附的分子动力学模拟[J].有色金属科学与工程,2016,7(6):25-29,5.基金项目
国家自然科学基金资助项目（51564017）；江西省科学技术协会资助项目（赣科协[2015]141号）；国家留学基金委基金资助项目 （）
