硅线石与捕收剂作用机理的量子化学研究

STUDY ON INTERACTION MECHANISM BETWEEN SILLIMANITE AND COLLECTORS BY QUANTUM CHEMISTY

用量子化学ＣＮＤＯ／２法计算了硅线石晶体中各离子的电荷分布以及捕收剂油酸钠、十二烷基磺酸钠和十四胺与硅线有相互作用的双原子能及吸附热．根据量子化学计算结果分析了硅线石与捕收剂的成键机理，认为油酸钠为化学吸附，十二烷基磺酸钠为物理吸附．同时预测了这三种捕收剂的捕收力：油酸钠＞十四胺＞十二烷基磺酸钠，这一预测结果在浮选试验中得到了证实．

In this paper,the charge distribution of ions in sillimanite crystal,the diatomic energy,and heat of adsorption between sillimanite and collectors,such as sodium oleate,sodium dodecyl sulfonate,and tetradecyl amine are evaluated in the light of the calculation of quantum chemistry of the method CNDO/2.According to the calculation results,the bonding mechanism between the mineral and collectors is analyzed.It is demonstrated that sodium oleate is adsorbed chemically on the sillimanite surface,however,sodium dodecyl sulfonate is of physical adsorption.At the same time,a reliable prediction has been made on the collective power of collectors decreasing in the following sequence: sodium oleate>tetradecyl amine>sodium dodecyl sulfonate.This prediction order has been confirmed by the flotation testing results.