摘要
为了研究聚羧酸类阻垢剂分子的阻垢性能,采用分子动力学方法模拟了方解石(110)晶面加入聚丙基-丙烯酸甲酯(PPA)分子后晶面与CO32-和Ca2+的相互作用。计算结果表明,加入PPA后方解石晶面对游离态CO32-和Ca2+离子结合能明显小于加入PPA前,说明PPA分子阻止了CO32-和Ca2+在方解石晶面的吸附。同时,对两种体系下CO32-离子的动力学行为的分析结果也证明了PPA的阻垢能力。相互作用后PPA分子发生了一定的形变,并且其中部链基变化比两端大,说明中部链基的阻垢能力比较强。
In order to study the inhibition characteristics of carboxylic acid polymer, the interaction of CO3^2- and Ca^2＋ with calcite （1 10） surface after adding the polypropyl-acrylate （PPA） molecular was simulated by using molecular dynamics method. The binding energy of CO3^2- and Ca^2＋ on the calcite （ 1 10） surface with the PPA was less than that without PPA, which indicates that the PPA polymer can inhibit calcite crystallization effectively, and the dynamic trajectory of CO3^2- also proves it. The PPA molecular was deformed after interaction and the change of middle chain of PPA is more than that of the end, which indicates that the middle chain of PPA may has a stronger effect on inhibition.
出处
《中国石油大学学报（自然科学版）》
EI
CAS
CSCD
北大核心
2007年第5期144-147,共4页
Journal of China University of Petroleum(Edition of Natural Science)
基金
山东省自然科学基金项目(Y2003A01)
关键词
分子动力学
方解石
阻垢剂
吸附能
molecular dynamics
calcite
scale inhibition
adsorption energy
