摘要
从分子力学及分子动力学角度,研究了巯基乙酸(TGA)在辉钼矿和黄铁矿表面选择性吸附的机理。利用Materials Stud io 4.4软件包和UFF力场建立巯基乙酸在两种矿物表面的吸附模型,进行几何优化和动力学模拟,确定TGA离子在两种矿物表面的最佳吸附构型,计算并分析真空环境和水环境下巯基乙酸与两种矿物表面的相互作用能。指出吸附能的差异是导致TGA离子在黄铁矿表面选择性吸附的原因。
From the perspective of molecular mechanics and molecular dynamics,the selective depression mechanism of thioglycollic acid on molybdenite and pyrite sufaces was investigated in this paper.Using Materials Studio 4.4 software package and UFF force field,initial adsorption models of TGA ion on molybdenite and pyrite were constructed followed by geometry optimization and molecular dynamics simulation to search the optimal adsorption configuration.The interaction energies between TGA ion and the two minerals sufaces separately in vacuum and aqueous environment was calculated and analyzed,indicating that the difference in adsorption energy caused the selective adsorption of TGA ion on pyrite surface.
出处
《矿冶》
CAS
2011年第2期15-19,共5页
Mining And Metallurgy
关键词
分子模拟
选择性吸附
巯基乙酸
分子力学
分子动力学
molecular simulation
selective adsorption
thioglycollic acid
molecular mechanics
molecular dynamics
