北京科技大学学报
北京科技大學學報
북경과기대학학보
JOURNAL OF UNIVERSITY OF SCIENCE AND TECHNOLOGY BEIJING
2014年
12期
1589-1594
,共6页
曹飞%孙传尧%王化军%陈飞武
曹飛%孫傳堯%王化軍%陳飛武
조비%손전요%왕화군%진비무
硫化矿%浮选%黄药%烃基结构%密度泛函理论
硫化礦%浮選%黃藥%烴基結構%密度汎函理論
류화광%부선%황약%경기결구%밀도범함이론
sulphide ores%flotation%xanthates%alkyl structure%density functional theory
采用密度泛函理论计算了一系列黄药捕收剂的几何构型和电子结构,利用最高占据分子轨道能量、自然布局分析电荷、电负性和绝对硬度等参数判断黄药捕收剂的浮选性能。研究结果表明:黄药阴离子是浮选溶液中的活性成分,键合原子为C—S单键中的S原子。最高占据分子轨道能量可较好地解释直链黄药( C1~C6)的浮选性能随碳链增长而增强的现象。在黄药同分异构体中,与极性基相连的碳原子上支链越多,烷基给电子诱导效应越强,该异构体的捕收活性越强。黄药同分异构体( C3~C5)的捕收活性顺序为:叔烃基黄药>仲烃基黄药>异烃基黄药。
採用密度汎函理論計算瞭一繫列黃藥捕收劑的幾何構型和電子結構,利用最高佔據分子軌道能量、自然佈跼分析電荷、電負性和絕對硬度等參數判斷黃藥捕收劑的浮選性能。研究結果錶明:黃藥陰離子是浮選溶液中的活性成分,鍵閤原子為C—S單鍵中的S原子。最高佔據分子軌道能量可較好地解釋直鏈黃藥( C1~C6)的浮選性能隨碳鏈增長而增彊的現象。在黃藥同分異構體中,與極性基相連的碳原子上支鏈越多,烷基給電子誘導效應越彊,該異構體的捕收活性越彊。黃藥同分異構體( C3~C5)的捕收活性順序為:叔烴基黃藥>仲烴基黃藥>異烴基黃藥。
채용밀도범함이론계산료일계렬황약포수제적궤하구형화전자결구,이용최고점거분자궤도능량、자연포국분석전하、전부성화절대경도등삼수판단황약포수제적부선성능。연구결과표명:황약음리자시부선용액중적활성성분,건합원자위C—S단건중적S원자。최고점거분자궤도능량가교호지해석직련황약( C1~C6)적부선성능수탄련증장이증강적현상。재황약동분이구체중,여겁성기상련적탄원자상지련월다,완기급전자유도효응월강,해이구체적포수활성월강。황약동분이구체( C3~C5)적포수활성순서위:숙경기황약>중경기황약>이경기황약。
The density functional theory (DFT) was applied to investigate the geometric and electronic properties of a series of xanthate collectors. The reactivity of xanthate collectors was analyzed by using the highest occupied molecular orbital ( HOMO) energy, natural population analysis charge, electronegativity and hardness index. It is found that xanthate anions are the active ingredient in flotation solutions, and the bonding atom of a xanthate anion is the S atom in the C—S bond. The HOMO energy can be used to inter-pret that the flotation activity of straight chain xanthates ( C1-C6 ) increases with the alkyl chain growth. The more the branched chains of carbon atoms attached to polar groups in xanthate isomers, the stronger the flotation activity is. The order of the flotation activity of C3-C5 xanthate isomers is as follows:tert-alkyl xanthate>sec-alkyl xanthate>iso-alkyl xanthate.