(1. 內(nèi)蒙古科技大學(xué) 礦業(yè)研究院，包頭 014010；
2. 廣東省資源綜合利用研究所，廣州 510650；
3. 稀有金屬分離與綜合利用國(guó)家重點(diǎn)實(shí)驗(yàn)室，廣州 510650；
4. 中南大學(xué) 資源與生物工程學(xué)院，長(zhǎng)沙 410083)
摘 要: 通過(guò)密度泛函理論(DFT/B3LYP)計(jì)算，分析辛基羥肟酸(OHA)和油酸(OA)兩種捕收劑的結(jié)構(gòu)構(gòu)型、前線分子軌道、Mulliken電荷布局以及與Ca2+/Ce3+離子之間的結(jié)合能，并通過(guò)純礦物浮選對(duì)比研究OHA和OA對(duì)氟碳鈰礦和螢石的浮選性能。量化計(jì)算結(jié)果表明：OHA陰離子具有最高的鍵合原子負(fù)電荷、最高占據(jù)分子軌道(HOMO)能量和最低的EHOMO-LUMO能隙，比OA具有更強(qiáng)的給電子能力和反應(yīng)活性；OHA、OA與Ca2+/Ce3+離子之間結(jié)合能從強(qiáng)到弱順序?yàn)镺HA-Ce、OA-Ce、OA-Ca、OHA-Ca，即OHA與Ce3+結(jié)合能最大，且對(duì)Ca2+/Ce3+兩種離子的結(jié)合能差異最大。浮選結(jié)果表明：OHA對(duì)氟碳鈰礦浮選的捕收能力和選擇性都大于OA的，與量化計(jì)算結(jié)果規(guī)律一致。
關(guān)鍵字: 稀土礦物；捕收劑；密度泛函理論；浮選分離；前線分子軌道
（1. Institute of Mining Engineering, Inner Mongolia University of Science and Technology, Baotou 014010, China;
2. Guangdong Institute of Resources Comprehensive Utilization, Guangzhou 510650, China;
3. State Key Laboratory of Rare Metals Separation and Comprehensive Utilization, Guangzhou 510650, China
4. School of Minerals Processing and Bioengineering, Central South University, Changsha 410083, China）
Abstract:The density functional theory (DFT/B3LYP) calculation was carried out to analyze the geometric structure, frontier molecular orbital and Mulliken charge values of octyl hydroxamic acid (OHA) and oleic acid (OA) as well as their respective binding energy with Ca2+ and Ce3+ ions. Besides, pure mineral flotation was used to compare the flotation performances of OHA and OA for bastnasite and fluorite. The DFT calculation results show that OHA anion has the highest binding atom charge, the strongest HOMO energy and the lowest EHOMO-LUMO energy gap, thus performing stronger electron donating ability and reactivity than OA; the binding energy strength decreases in such order as OHA-Ce, OA-Ce, OA-Ca and OHA-Ca. In other words, OHA has the biggest binding energy with Ce3+ and largest binding energy difference for Ca2+ and Ce3+ ions. The flotation results show that OHA behaves stronger collection capacity and selectivity than OA, which is consistent with the DFT calculation results.
Key words: rare earth mineral; collector; density functional theory; flotation separation; frontier molecular orbital
