分子模拟技术在铜铅分离机理研究中的应用

Application of Molecule Simulation Technology in the Research of Copper-lead Separation Mechanism

为了更好的揭示药剂与黄铜矿、方铅矿之间的作用原理,从量子化学入手,利用Materials Studio(MS)软件建立捕收剂、抑制剂在铜铅矿物表面的吸附模型,通过分子模拟技术模拟计算了真空环境下药剂分子与铜铅矿物的相互作用能。从原子尺度揭示了抑制剂在铜铅分离中的抑制机理,研究表明吸附能的差异是导致抑制剂选择性抑制的根本原因。

In order to discuss the separation mechanism of copper-lead ores, adsorption models of collectors and depressants on surface of chalcopyrite and galena were created using Materials Studio. Based on quantum chemistry, interaction energies of molecules with chalcopyrite and galena under the vacuum environment were calculated by computer-aided molecule design were revealed from atomic scale. The results depressing galena selectively. technology simulation. The separation mechanism of copper-lead ores show that the difference of adsorption energies is the key reason of depressing galena selectively.