Molecular Dynamics Simulation Study on Adsorption Behavior of Three Anionic Collectors on Wulfenite Surface
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摘要:
这是一篇矿物加工工程领域的论文。以油酸钠、十二烷基磺酸钠、苯甲羟肟酸三种阴离子捕收剂在彩钼铅矿｛112｝表面的吸附为研究对象，首先考查了矿浆pH值和捕收剂种类对彩钼铅矿吸附行为的影响，然后采用Materials Studio中Dmol3模块和Forcite模块，对三种捕收剂的吸附行为进行了前线轨道理论分析和分子动力学模拟研究。结果表明，在各捕收剂适宜的pH值范围内，油酸钠和十二烷基磺酸钠对彩钼铅矿的捕收性能更强；计算模拟研究结果表明，三种捕收剂对彩钼铅矿｛112｝面均表现出较强的吸附作用，彩钼铅矿晶体表面的钼原子由于原Mo-O键的断裂，表现出了更强的吸附活性，与捕收剂极性基中的单键氧原子共同组成了吸附作用的活性质点，对比吸附作用有效质量和相互作用能，三种捕收剂对彩钼铅矿的吸附能力大小依次为：油酸钠>十二烷基磺酸钠>苯甲羟肟酸，与浮选行为研究结果一致。
Abstract:This is an article in the field of mineral processing engineering. The adsorption kinetics of sodium oleate (SODI), sodium dodecyl sulfonate (SDS) and benzohydroxamic acid (BHA) on the surface of wulfenite were taken as the research subject.Firstly, flotation tests of pure wulfenite were conducted to study the effects of pH value and collectortype on wulfenite flotation behavior, then, the frontier orbital theory analysis and molecular dynamics simulation on adsorption behavior of these three collectors was studied by using Dmol3 module and Forcite module in Materials Studio respectively. The flotation tests resultsindicate that SODI and SDS show better collecting property than BHAin their respectiveappropriate pH range. Computational simulation study results also shows that thesethreecollectors all have strong adsorption on wulfenite {112} surface, and the molybdenumatomsonthe surface show stronger adsorption activity than other atoms due to the breakage of theoriginal Mo-O bonds, and together with the single bond oxygen atoms in polar group of collectors, arethe active particles of the adsorption process. According to the effective mass and the adsorptioninteraction energy, the adsorption ability of these there collectors could be listed as follows:SODI>SDS>BHA, which are consistent with the flotation tests.
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表 1 三种捕收剂与彩钼铅矿的前线轨道能量及作用有效质量
Table 1. Frontier orbital energy and effective mass of three collectors and wulfenite
矿物/药剂 前线轨道值 与彩钼铅矿作用有效质量
|ΔE|/eVEHOMO/eV ELUMO/eV 彩钼铅矿 -6.023 -3.737 / 油酸钠离子（SODI） -3.099 -2.963 0.638 十二烷基磺酸钠离子（SDS） -5.489 -2.882 1.752 苯甲羟肟酸离子（BHA） -5.957 -1.044 2.220 
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