CAJ | 학술논문

采用密度泛函理论研究了水在硫化矿物表面的吸附以及硫化矿物的天然可浮性。为了排除氧气和其他因素的影响，所有的计算模型都是在真空环境下建立的。水分子是在黄铁矿与闪锌矿的表面，而不是在水里。对于方铅矿、辉铜矿、辉锑矿和辉钼矿，水分子是在水里，而不是在这些矿的表面。另一方面，黄铁矿表面亲氮气而不亲水，而闪锌矿表面不能吸附水。结果表明，方铅矿、辉锑矿、辉铜矿及辉钼矿是疏水的，而闪锌矿是亲水的。黄铁矿具有一定的亲水性，但是它更倾向于亲气，这是因为黄铁矿与水的作用要比与氮气的作用弱。因此，黄铁矿、方铅矿、辉铜矿、辉锑矿及辉钼矿都具有天然可浮性。
채용밀도범함이론연구료수재류화광물표면적흡부이급류화광물적천연가부성。위료배제양기화기타인소적영향，소유적계산모형도시재진공배경하건립적。수분자시재황철광여섬자광적표면，이불시재수리。대우방연광、휘동광、휘제광화휘목광，수분자시재수리，이불시재저사광적표면。령일방면，황철광표면친담기이불친수，이섬자광표면불능흡부수。결과표명，방연광、휘제광、휘동광급휘목광시소수적，이섬자광시친수적。황철광구유일정적친수성，단시타경경향우친기，저시인위황철광여수적작용요비여담기적작용약。인차，황철광、방연광、휘동광、휘제광급휘목광도구유천연가부성。
Adsorption of water on sulfide surfaces and natural floatability of sulfide minerals were studied using density functional theory (DFT) method. All computational models were built in a vacuum environment to eliminate the effects of oxygen and other factors. H2O molecule prefers to stay with pyrite and sphalerite surfaces rather than water, whereas for galena, chalcocite, stibnite, and molybdenite, H2O molecule prefers to stay with water rather than the mineral surfaces. On the other hand, pyrite surface favors N2 more than water, while sphalerite surface cannot adsorb N2. These results show that galena, stibnite, chalcocite, and molybdenite are hydrophobic, while sphalerite is hydrophilic. Although pyrite has certain hydrophilicity, it tends to be aerophilic because the reaction of pyrite with H2O is weaker than pyrite with N2. Thus, pyrite, galena, chalcocite, stibnite and molybdenite all have natural floatability.