摘要
本文运用密度泛函理论,选取B3LYP/6-311+G(d,p)方法基组,对碳原子数在15~21的硫酸氢酯类浮选药剂进行了计算研究。通过几何参数优化、电荷分布的变化,推测碳原子数在15~21的硫酸酯类浮选药剂对金属离子浮选性能的好坏,这为设计浮选药剂提供了较好地途径。
In this paper, the density functional theory is used to select the B3LYP/6-311+G (d,p) method base group to calculate the hydrogen sulphate flotation reagent with 15~21 carbon atoms. Through the optimization of geometric parameters and the change of charge distribution, it is speculated that the flotation of a sulfate-based flotation agent with a carbon number of 15-21 is good for the metal ion flotation performance, which provides a better way to design flotation reagents.
作者
慕红梅
马海涛
MU Hong-mei;MA Hai-tao(Department of Environment and Chemical Engineering,Lanzhou Resources & Environment Voc-Tech College,Lanzhou 730021,China;Physics Teaching Research Office,No. 34 Middle School of Lanzhou City,Lanzhou 730050,China)
出处
《价值工程》
2019年第23期272-273,共2页
Value Engineering
基金
甘肃省高等学校科研项目(2018A-213)
兰州资源环境职业技术学院课题(Z2015-06)
关键词
量子化学
密度泛函理论
浮选药剂
quantum chemistry
density functional theory
flotation reagent
