胺类捕收剂在石英表面吸附的定量构效关系

doi:10.12068/j.issn.1005-3026.2020.01.023

东北大学学报:自然科学版 ›› 2020, Vol. 41 ›› Issue (1): 131-136.DOI: 10.12068/j.issn.1005-3026.2020.01.023

胺类捕收剂在石英表面吸附的定量构效关系

王本英，徐新阳，段浩，陈熙

(东北大学资源与土木工程学院，辽宁沈阳110819)

收稿日期:2019-05-31 修回日期:2019-05-31 出版日期:2020-01-15 发布日期:2020-02-01
通讯作者: 王本英
作者简介:王本英(1981-)，女，辽宁沈阳人，东北大学博士研究生; 徐新阳(1967-)，男，浙江武义人，东北大学教授，博士生导师.
基金资助:
国家自然科学基金资助项目(51874074).

Quantitative Structure-Activity Relationship of Amine Collector Adsorption on Quartz Surface

WANG Ben-ying， XU Xin-yang， DUAN Hao， CHEN Xi

School of Resources & Civil Engineering， Northeastern University， Shenyang 110819， China.

Received:2019-05-31 Revised:2019-05-31 Online:2020-01-15 Published:2020-02-01
Contact: XU Xin-yang
About author:-
Supported by:
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摘要/Abstract

摘要： 为深入研究胺类阳离子捕收剂在石英表面吸附能与其结构之间的关系，基于遗传算法构建了20种胺类捕收剂在石英表面吸附能与其结构参数之间的定量构效关系模型，得到了模型的相关系数R²=0.969，调整系数R²_ad=0.964，交叉验证系数R²_cv=0.955，显著值F=168.429，表明模型预测结果与模拟计算值拟合较好.四种未参与建模的阳离子捕收剂对所构建模型外部检验结果误差不超过5%，证明模型具有较好的预测性，能够较好预测胺类捕收剂在石英表面的吸附能.

关键词: 定量构效关系, 石英, 胺类捕收剂, 吸附能, 结构参数

Abstract: In order to understand the relationship between adsorption energy of amine collectors on quartz surface and their molecular structure parameters， quantitative structure-activity relationship (QSAR) model based on 20 different collectors was constructed using genetic algorithm. This model with correlation coefficient of R²=0.969， adjustment coefficient of R²_ad=0.964， cross validation factor of R²_cv=0.955， and salience value of F=168.429 was fitted well with the calculated simulation results. External validation was carried out with four chosen amine collectors， and the error was less than 5%. The results indicated that the model has good predictability， which can be used to predict the adsorption energy of amine collectors on quartz surface.

Key words: QSAR(quantitative structure-activity relationship), quartz, amine collectors, adsorption energy, structure parameter

中图分类号:

TD923. 14

王本英，徐新阳，段浩，陈熙. 胺类捕收剂在石英表面吸附的定量构效关系[J]. 东北大学学报:自然科学版, 2020, 41(1): 131-136.

WANG Ben-ying， XU Xin-yang， DUAN Hao， CHEN Xi. Quantitative Structure-Activity Relationship of Amine Collector Adsorption on Quartz Surface[J]. Journal of Northeastern University Natural Science, 2020, 41(1): 131-136.

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胺类捕收剂在石英表面吸附的定量构效关系

Quantitative Structure-Activity Relationship of Amine Collector Adsorption on Quartz Surface

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