Computational insights into the adsorption mechanism of gallic acid-bearing reagents on calcium-bearing mineral surfaces
Computational insights into the adsorption mechanism of gallic acid-bearing reagents on calcium-bearing mineral surfaces
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含没食子酸试剂在含钙矿物表面吸附机制的计算见解
DOI：
10.1016/j.mineng.2020.106485
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发表时间：
2020-09
影响因子：
4.8
通讯作者：
Zou Jingxiang
中科院分区：
文献类型：
--
作者：
He Jianyong;Hu Yuehua;Sun Wei;Zhang Chenyang;Zhang Chenhu;Lin Shangyong;Zou Jingxiang
采用第一性原理计算、分子力学和分子动力学方法，研究了焦性没食子酸（pyGA）、单宁酸（TA）和赤霉素（GA）在萤石（1 0 0）和方解石（1 0 4）表面的吸附机理.第一性原理计算表明，GA/pyGA在萤石表面的吸附强度大于方解石表面，但MM和MD结果表明TA更倾向于吸附在方解石表面，而不是萤石表面.这些结果与报道的浮选结果一致。进一步分析表明，这种相互作用的差异是由于不同矿物表面上相应的化学力和货车范德华力的平衡不同所致。
Interaction mechanisms of flotation reagents including pyrogallic acid (pyGA), GA and tannic acid (TA) adsorption onto fluorite (1 0 0) and calcite (1 0 4) surfaces were investigated by first-principles calculations, molecular mechanics (MM) and molecular dynamics (MD) approaches under vacuum phases to understand the spatial effects of molecules. First-principles calculations indicated that GA/pyGA could more strongly adsorb onto the fluorite surface than onto the calcite surface, but MM and MD results indicated TA tended to adsorb onto the calcite surface rather than the fluorite surface. These results were consistent with reported flotation results. Further analysis showed that the interaction difference was ascribed to the different balance of the corresponding chemical and van der Waals forces on different mineral surfaces.
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影响因子：
2.8
作者：
Qianqian Chen;Zhiyu Liu;Xiaolong Lu;Zhong Ma
通讯作者：
Qianqian Chen;Zhiyu Liu;Xiaolong Lu;Zhong Ma
影响因子：
2.1
作者：
GASTEIGER, J;MARSILI, M
通讯作者：
MARSILI, M
影响因子：
4.7
作者：
Gao, Jiande;Sun, Wei;Lyu, Fei
通讯作者：
Lyu, Fei
影响因子：
--
作者：
J. Rutledge;C. Anderson
通讯作者：
J. Rutledge;C. Anderson
影响因子：
2.1
作者：
Hossain, Faruque M.;Murch, Graeme E.;Turner, Brett D.
通讯作者：
Turner, Brett D.