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

doi:10.12068/j.issn.1005-3026.2020.01.023

Abstract

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

CLC Number:

TD923. 14

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.

References

[1]Liu G Y，Yang X L，Zhong H.Molecular design of flotation collectors:a recent progress［J］.Advances in Colloid and Interface Science，2017，246:181-195.
[2]Wang X Y，Liu W G，Duan H，et al.Degradation mechanism study of amine collectors in Fenton process by quantitative structure-activity relationship analysis［J］.Physicochemical Problems of Mineral Processing，2018，54(3):713-721.
[3]Hu Y H，Chen P，Sun W.Study on quantitative structure-activity relationship of quaternary ammonium salt collectors for bauxite reverse flotation［J］. Minerals Engineering，2012，26:24-33.
[4]Yang F，Sun W，Hu Y H.QSAR analysis of selectivity in flotation of chalcopyrite from pyrite for xanthate derivatives:xanthogen formates and thionocarbamates［J］.Minerals Engineering，2012，39:140-148.
[5]Natarajan R，Nirdosh I.Quantitative structure-activity relationship(QSAR) approach for the selection of chelating mineral collectors［J］.Minerals Engineering，2008，21(12):1038-1043.
[6]Natarajan R，Nirdosh I，Basak S C，et al.QSAR modeling of flotation collectors using principal components extracted from topological indices［J］.Journal of Chemical Information and Computer Sciences，2002，42(6):1425-1430.
[7]Natarajan R，Nirdosh I.Application of topochemical， topostructural， physicochemical and geometrical parameters to model the flotation efficiencies of N-arylhydroxamic acids［J］.International Journal of Mineral Processing，2003，71(1):113-129.
[8]Wang X Y，Liu W G，Duan H，et al.The adsorption mechanism of calcium ion on quartz(101) surface:a DFT study［J］.Powder Technology，2018，329:158-166.
[9]Duan H，Liu W G，Wang X Y，et al.Effect of secondary amino on the adsorption of N-dodecylethylenediamine on quartz surface:a molecular dynamics study［J］.Powder Technology，2019，351:46-53.
[10]Liu W B，Liu W G，Wang B Y，et al.Novel hydroxy polyamine surfactant N-(2-hydroxyethyl)-N-dodecyl-ethanediamine:its synthesis and flotation performance study to quartz［J］.Minerals Engineering，2019，142:105894.
[11]Liu W B，Liu W G，Dai S J，et al.Enhancing the purity of magnesite ore powder using an ethanolamine-based collector:insights from experiment and theory［J］.Journal of Molecular Liquids，2018，268:215-222.
[12]王鹏.定量构效关系及研究方法［M］.哈尔滨:哈尔滨工业大学出版社，2004:68-118.(Wang Peng.Quantitative structure-activity relationship and research methods ［M］.Harbin:Harbin Institute of Technology Press， 2004:68-118.)
[13]周公度，段连运.结构化学基础［M］.北京:北京大学出版社，2002:149-187.(Zhou Gong-du， Duan Lian-yun.Foundation of structural chemistry ［M］.Beijing:Peking University Press， 2002:149-187.)
[14]Liu W G，Duan H，Wei D Z，et al.Stability of diethyl dithiocarbamate chelates with Cu(II)，Zn(II) and Mn(II)［J］.Journal of Molecular Structure，2019，1184:375-381.
[15]Malerich J P，Hagihara K，Rawal V H.Chiral squaramide derivatives are excellent hydrogen bond donor catalysts［J］.Journal of the American Chemical Society，2008，130(44):14416-14417.
[16]Wang B Y，Xu X Y，Duan H，et al.QSAR study of amine collectors for iron ore reverse flotation［J］.Physicochemical Problems of Mineral Processing，2019，55(5):1059-1069.
[15]关守平，房少纯.一种新型的区间-粒子群优化算法［J］.东北大学学报(自然科学版)，2012，33(10):1381-1384.(Guan Shou-ping，Fang Shao-chun.A new particle swarm optimization algorithm［J］.Journal of Northeastern University(Natural Science)，2012，33(10):1381-1384.)