能量分解前提下萃取剂的选择策略

煤焦油物质丰富、组成复杂，其中，含杂原子的芳香族化合物以及稠环芳烃具有极高的工业应用价值，但是难以通过石化行业获取。如何“破坏”杂原子芳香族化合物和稠环芳烃间的缔合作用，是高效分离的关键和萃取剂选择难点。若对待分离体系中各物质之间的“缔合结构”有清晰的认识，便可根据不同的能量范围设计萃取剂。据此，基于分子力场分析，获得了氮/硫杂原子芳香族化合物色散作用能的范围，约为 -15~-70 kJ/mol，比照分析低共熔溶剂萃取氮/硫杂原子芳香族化合物研究动态，对增强分子间相互作用的调控手段归类，印证了可以根据待分离体系不同的能量范围来选择萃取剂，这种萃取剂选择方法可以作为分离杂原子芳香族化合物和稠环芳烃的一种新策略。

An energy decomposition analysis-based extractant selection

Coal tar, a complex mixture of heteroaromatics and polyaromatics, is a by-product of coke industry and usually difficult to derive from the petrochemical industry. Therefore, the primary structure of coal tar has a great application value. To further increase the value of coal tar's primary aromatic structure, the efficient separation is essential for rupturing the intermolecular interactions of various compounds available in coal tar. The profound knowledge about such intermolecular interactions is pivotal for designing the suitable extractants. In this study, the energy range involved in the intermolecular interactions of coal tar was analyzed, and the dispersion energy range of nitrogen- and sulfur-based heteroaromatics in the liquid fuel and coal tar was obtained. The method for designing and selecting the suitable extractants in the energy range of -15~-70 kJ/mol was proposed. According to the reports focusing on the extraction of nitrogen- and sulfur-based heteroaromatics using deep eutectic solvents, the various routes for enhancing the intermolecular interaction during the extraction process were classified. This energy-based analysis would provide a new strategy to design the suitable and efficient extractants for separating the value-added chemicals from coal tar.