【摘要】 采用等体积丙酮与二硫化碳混合溶剂，在超声辐射下萃取PS；通过实验优化萃取条件，考察溶剂协同作用；通过优化萃取条件实验可知，确定最佳萃取条件为剂泥比8mL·g^-1、单次萃取0.5h、萃取10次，此条件下有机物收率达42.1%，残渣挥发分收率仅0.18%；运用气相色谱/质谱联用（GC/MS）技术分析萃取物成分，并以十二碳烷为模型化合物，结合量子化学计算与分子动力学模拟探究作用机制。计算与模拟表明丙酮-十二碳烷体系相互作用能(ΔE=-22.47kJ·mol^-1)与溶解自由能(ΔG=-19.08kJ·mol^-1)高于二硫化碳-十二碳烷体系，且混合溶剂中丙酮与二硫化碳通过π-π相互作用增强对含芳环成分的溶解能力。更多还原

【Abstract】 An equal-volume mixed solvent of acetone and carbon disulfide was used to extract PS under ultrasonic irradiation;Experiments were conducted to optimize the extraction conditions and investigate the synergistic effect of the solvents.Through the extraction condition optimization experiment,the optimal extraction conditions were determined as follows:solvent-to-sludge ratio of 8 mL·g^-1,single extraction duration of 0.5 h,and 10 extraction cycles.Under these conditions,the yield of organic matter reached 42.1%,and the yield of residue volatile matter was only 0.18%.Gas chromatography/mass spectrometry （GC/MS） was used to analyze the composition of the extract,and dodecane was used as the model compound.Combined with quantum chemical calculations and molecular dynamics simulations,the interaction mechanism was explored.The calculation and simulation results indicated that the interaction energy (ΔE=-22.47 kJ·mol^-1) and solvation free energy (ΔG=-19.08 kJ·mol^-1) of the acetone-dodecane system were higher than those of the carbon disulfide-dodecane system.Moreover,acetone and carbon disulfide in the mixed solvent enhanced the ability to dissolve aromatic ring-containing components through π-π interactions.更多还原