红柱石与捕收剂作用机理的量子化学研究

Study on Interaction Mechanism Between Andalusite and Collectors by Quantum Chemisty

采用量子化学从头算起方法中的RHF(Hartree-Fock-Roothaan)方法,利用中等大小的基组6-31G(d,p),计算了红柱石晶体中各离子的电荷分布以及阴离子捕收剂十二烷基磺酸钠和阳离子捕收剂十二胺与红柱石相互作用的键级和吸附热。根据量子化学计算结果分析了红柱石与这两种捕收剂的成键机理,认为十二烷基磺酸钠为化学吸附,十二胺为物理吸附,同时预测十二烷基磺酸钠对红柱石的捕收能力大于十二胺,上述捕收能力预测与浮选试验结果相一致。

Using the RHF（Hartree-Fock-Roothaan） methods of quantum chemistry ab initio methods,and adopting the medium-sized basis set 6-31G（d,p） to calculate the charge distribution of ions in andalusite crystal,as well as anionic collector sodium dodecyl sulfonate and cationic collector dodecylamine interaction with the andalusite to calculate the adsorption heat.According to the quantum chemical calculations results analyzed the bonding mechanism of andalusite with the collectors.It was considered that the sodium dodecyl sulfonate is chemical adsorption,and dodecylamine was physical adsorption,and predicted that the collector abilities of sodium dodecyl sulfonate on andalusite is larger than dodecylamine＇s.The forecast results have been verified in the flotation tests.