Fundamental Studies on Removal Technology Development of Several Environmental Inhibitors

(1)测定了非离子表面活性剂在水溶液中与含环糊精（CD）的水溶性聚合物的结合等温线。所使用的非离子表面活性剂是具有不同氧基单位的聚氧乙烯壬基苯醚。非离子表面活性剂的结合亲和力随着聚合物上氧乙烯单元长度的增加而降低。(2)采用分子力学（MM）和分子动力学（MD）模拟研究了2,3,7,8-四氯二苯并二氮杂芑（PCDD）与环糊精（CD）在气相和水模型下的相互作用。本研究采用α-β-、γ-CD形成络合物。与单独的PCDD和CD相比，基于MM计算的CD包合得到了能量更稳定的配合物。从分子动力学模拟中获得了包合形成的络合物的结构信息，并确定了络合物的相对稳定性和所涉及的分子相互作用。讨论了目前的MM和MD计算结果，并与配合物的化学结构和相对稳定性进行了比较。(3)测定了苯酚在竹炭和环糊精珠上的吸附等温线。所用竹炭在不同的工艺温度下制备出不同的细化程度。总体而言，竹炭对苯酚和双酚A的吸附亲和度随竹炭精制程度的降低而增大。竹炭对苯酚的吸附量约为双酚a的10倍，说明竹炭的细孔尺寸对苯酚的吸附起重要作用。为了确定苯酚和双酚A在竹炭上的优先吸附行为，还讨论了吸附亲和度与OSQR性能的关系。

(1) The binding isotherms of nonionic surfactants onto water soluble polymer containing cyclodextrin (CD) were measured in aqueous solution. The nonionic surfactants used were polyoxyethylene nonylphenylether with different oxyethylene units. The binding affinities for nonionic surfactants decreased with increases in the length of oxyethylene units on the polymer. (2) Molecular mechanics (MM) and molecular dynamics (MD) simulations served to investigate the interaction of 2,3,7,8-tetrachlorodibenzodioxin(PCDD) and cycolodextrins (CD) in gas phase and water model. α-β-,γ-CD were used for the complex formation in this study. The more energetically stable complexes by inclusion with CD calculated based on MM were obtained compared with PCDD and CD alone, respectively. The structural information about the prefered complex formation by inclusion from the MD simulations was also obtained, and the relative stability of complex and the involved molecular interactions were determined. The results of the present MM and MD calculations were discussed, and compared with chemical structures and the relative stability of complexes. (3) The adsorption isotherms of phenol and onto bamboo charcoals and cyclodextrin beads were measured in aqueous solution. The bamboo charcoals used were different types of refinement degree prepared from different route temperature. In general, the adsorption affinities for phenol and bisphenol A increased with decreases in the refinement degree of bamboo charcoals. Phenol adsorbed about 10 times greater than bisphenol A. These results indicated that fine pores size of bamboo charcoals played an important role of the adsorption. The relationship between adsorption affinities and OSQR properties were also discussed in order to determine preferred adsorption behaviors of phenol and bisphenol A onto bamboo charcoals.