几种常用捕收剂与红柱石作用机理的量子化学研究

运用量子化学中RHF（Hartree-Fock-Roothaan）方法,利用STO-3G基组,研究红柱石晶体中各离子电荷分布及4种捕收剂与红柱石作用的键级与能量变化。经对红柱石与捕收剂成键机理分析表明,十二烷基磺酸钠为化学吸附,十二胺为物理吸附,油酸钠和羟肟酸为物理吸附与化学吸附共存。4种捕收剂按捕收能力从强到弱的排序为：十二烷基磺酸钠〉十二胺〉羟肟酸〉油酸钠。该排序结果与浮选试验结果一致。

A quantum chemistry analysis of the interaction mechanism of andalusite and several common collectors

Hartree-Fock-Roothaan（RHF） method and the STO-3G basis set were employed to calculate the charge distribution of ions in andalusite crystal as well as the change of bond order and energy in the interaction between four kinds of collectors,namely sodium oleate,sodium dodecyl sulfate,hydroxamic acid and dodecylamine,and andalusite.A quantum chemistry analysis of the bonding mechanism of andalusite and the collectors shows that sodium dodecyl sulfate exhibits chemical adsorption,dodecylamine displays physical adsorption,and physical and chemical adsorptions coexist in sodium oleate and hydroxamic acid.Sodium dodecyl sulfate has the strongest collecting capability,followed by dodecylamine,hydroxamic acid,and sodium oleate,which is verified in flotation test.