CAJ | 학술논문

采用分子动力学(MD)，对三硫代三嗪酸(Trimercaptotriazine, TMT)、N,N'-双(2-巯基乙基)间苯二甲酰胺(N,N’-bis(2-mercaptoethyl)isophthalamide, NBMIPA)、N1,N2,N4,N5-(1,2,4,5-四巯基乙基)苯甲四酰胺(N1,N2,N4,N5-tetrakis (2-mercaptoethyl)benzene-1,2,4,5-tetracarboxamide, TMBTCA)、四硫代联氨基甲酸(Tetrathio Bicarbamic Acid, TBA)、二甲基二硫代氨基甲酸(Dimethyl dithio carbamate, DDC)、六硫代胍基甲酸(Sixthio guanidine acid, SGA)等6种重金属螯合捕集剂分子与氧化铝(Al2O3)(012)晶面在真空状态下的相互作用进行了模拟，并对不同模拟体系的结合能、重金属螯合捕集剂分子的形变能及其分子中N、S、O原子与Al2O3(012)晶面Al原子间的对关联函数(RDF)进行了分析。研究结果表明，6种重金属螯合捕集剂分子均可与Al2O3(012)晶面产生明显的相互作用，结合能由大到小依次为：NBMIPA﹥TMBTCA﹥TMT﹥TBA﹥DDC﹥SGA，分子形变能依次为：TMBTCA﹥NBMIPA﹥SGA﹥TMT﹥TBA﹥DDC，且NBMIPA、TMBTCA 2种分子中N、S、O原子与Al2O3(012)晶面 Al 原子间作用力明显强于其它重金属螯合捕集剂分子。研究结果有利于明晰重金属螯合捕集剂与土壤中氧化铝的相互作用，从而为更好地理解重金属螯合捕集剂的作用机制、提高其作用效能提供一定的理论参考。
채용분자동역학(MD)，대삼류대삼진산(Trimercaptotriazine, TMT)、N,N'-쌍(2-구기을기)간분이갑선알(N,N’-bis(2-mercaptoethyl)isophthalamide, NBMIPA)、N1,N2,N4,N5-(1,2,4,5-사구기을기)분갑사선알(N1,N2,N4,N5-tetrakis (2-mercaptoethyl)benzene-1,2,4,5-tetracarboxamide, TMBTCA)、사류대련안기갑산(Tetrathio Bicarbamic Acid, TBA)、이갑기이류대안기갑산(Dimethyl dithio carbamate, DDC)、륙류대고기갑산(Sixthio guanidine acid, SGA)등6충중금속오합포집제분자여양화려(Al2O3)(012)정면재진공상태하적상호작용진행료모의，병대불동모의체계적결합능、중금속오합포집제분자적형변능급기분자중N、S、O원자여Al2O3(012)정면Al원자간적대관련함수(RDF)진행료분석。연구결과표명，6충중금속오합포집제분자균가여Al2O3(012)정면산생명현적상호작용，결합능유대도소의차위：NBMIPA﹥TMBTCA﹥TMT﹥TBA﹥DDC﹥SGA，분자형변능의차위：TMBTCA﹥NBMIPA﹥SGA﹥TMT﹥TBA﹥DDC，차NBMIPA、TMBTCA 2충분자중N、S、O원자여Al2O3(012)정면 Al 원자간작용력명현강우기타중금속오합포집제분자。연구결과유리우명석중금속오합포집제여토양중양화려적상호작용，종이위경호지리해중금속오합포집제적작용궤제、제고기작용효능제공일정적이론삼고。
Molecular dynamics were used to simulate the interactions between different heavy metal chelating agents, such as Trimercaptotriazine (TMT), N, N’-bis(2-mercaptoethyl)isophthalamide (NBMIPA), N1, N2, N4, N5-tetrakis(2-mercaptoethyl) benzene-1, 2,4,5-tetracarboxamide (TMBTCA), Tetrathio Bicarbamic Acid (TBA), Dimethyl dithio carbamate (DDC), Sixthio guanidine acid (SGA), and the (012) face of alumina crystal under vacuum condition. The binding energy, molecular deformation energy and the radial distribution functions (RDF) between N, S, O atoms in heavy metal chelating agent molecules and Al atoms in Al2O3(012) surface were analyzed and compared. The results showed that all six kinds of heavy metal chelating agent molecules could interact with Al2O3(012) surface obviously, the binding energies had the order of NBMIPA﹥TMBTCA﹥TMT﹥TBA﹥DDC﹥SGA, and the molecular deformation energies had the order of TMBTCA﹥NBMIPA﹥SGA﹥TMT﹥TBA﹥DDC. The interactions between N, S, O atoms in NBMIPA and TMBTCA and Al atoms in Al2O3(012) surface appeared relatively stronger than others. The study will be helpful to understand the interaction mechanism between heavy metal chelating agents and Al2O3 in soil, and provide theoretical references to improve the efficient utilization in the removal of heavy metals from soil.