分子印迹技术在水环境抗生素富集中的应用进展

近年来,由于抗生素的大量使用,使得环境中抗生素的残留现象变得十分普遍.这些残留的抗生素通过多种途径进入到水环境中,会对人类健康以及水生生态系统造成危害.分子印迹技术(MIT)因其能选择性识别、有效富集和去除目标分析物,被广泛应用于水环境中抗生素的富集及检测.本文介绍了分子印迹技术的原理以及印迹聚合物的制备方法,并且总结...     

基于含时密度泛函理论的紫外光对太安的定性影响

目的 研究太安炸药在紫外光作用下的稳定性退化机制。方法 基于TDDFT(含时密度泛函)理论,在pbe1pbe/6-311G**水平下对太安分子50个激发态进行计算,依据计算结果,绘制吸收光谱,使用空穴–电子方法对最大吸收峰3个激发态(S₉、S₁₀和S₁₁)的激发特征进行分析,这3个激发态对最大吸收峰的总贡献率达97.31%。将此3个激发态定为研究对象,对太安分子被特定的紫外光激发至激发态后弱键的Mayer和Laplace键级进行分析,并基于IFCT(Interfragment Charge Transfer)方法对太安分子激发至激发态过程中的电子转移情况进行描述。结果 太安紫外吸收光谱的最大吸收峰位置为186.6 nm,小于实验测试的吸收峰位置8.4 nm。对此吸收峰的强度贡献最大的3个激发态中,S₉态贡献最高,为48.27%,其余2个激发态S₁₀、S₁₁为简并态,贡献相同,为24.52%。通过空穴–电子的电荷转移分析结果可知,3个激发态均存在整体激发并带...     

初始氧化温度对浸水长焰煤二次氧化特性的影响机制

为揭示不同初始氧化温度下浸水长焰煤的氧化自燃特性,利用红外光谱和热分析实验手段以及MS数值模拟方法研究其氧化自燃规律,并采用线性拟合的方法阐述自由基变化特性。结合分子键能的变化,分析浸水条件下二次氧化的煤氧链式反应过程。研究结果表明:经过120 ℃预氧化后,浸水风干长焰煤的还原性官能团甲基、亚甲基、羟基均高于原煤,而羰基、羧基低于原煤;与原煤相比,浸水风干后的煤预氧化温度在120 ℃时最大升温速率最高（0.036 9 ℃/s）,表现出更强的自燃倾向性;MS模拟优化得出煤中各官能团在预氧化120 ℃时键能变化较大,结合热分析实验,确立预氧化后浸水风干煤体氧化自燃特性机制。     

Characterization on the toxic mechanism of two fluoroquinolones to trypsin by spectroscopic and computational methods

Abstract

Ciprofloxacin (CPFX) and enrofloxacin (ENFX), two of the most widely used fluoroquinolones (FQs), pose a great threat to humans and the ecosystem. In this study, the toxic mechanisms between the two FQs and trypsin were evaluated by means of multiple spectroscopic methods, as well as molecular docking. During the fluorescence investigations, both FQs quenched the intrinsic fluorescence of trypsin effectively, which was due to the formation of moderately strong complexes (mainly through van der Waals forces and hydrogen bonds). The binding of two FQs not only caused the conformational and micro-environmental changes of trypsin, but also changed its molecular activity; shown by the UV–Visible absorption spectroscopy, synchronous fluorescence spectroscopy, and functional tests. The established methods in this work can help to comprehensively understand the transport of FQs in the human body.     

复合分子筛去除水中氟化物的研究

通过使用复合分子筛对模拟含氟水进行静态吸附实验,研究了复合分子筛对水中氟化物的吸附性能,并分析了吸附过程中温度、pH值和停留时间等因素对分子筛除氟效率的影响。结果表明,用80 g粒径0.9 mm的分子筛处理150 mL浓度为5 mg/L的模拟含氟水,分子筛的除氟效率达到90%以上,而同样条件下天然沸石和改性涂铁沸石的去除率分别为23.35%和80.69%。分子筛的除氟效率随着温度呈现先上升后下降的趋势,50℃时去除效率达到最高,为92.7%;在弱酸性条件下的去除率比碱性条件要高,在pH=4时去除率最大,为91.8%;停留时间初始阶段与去除率保持正相关,在45 min后反应达到平衡。分子筛的吸附速率符合二级动力学方程dqe/dt=k(qe-qt)2,吸附等温线符合Langmuir方程。     

丝状菌对生物淋滤去除底泥中重金属的促进作用

利用氧化亚铁硫杆菌(Acidithiobacillus ferrooxidans,A.f)对采自株洲霞湾港底泥中的Cu、Cd、Pb和Zn 4种重金属进行生物淋滤实验,在实验中加入丝状菌考察其对重金属去除效果的影响。结果表明,丝状菌可以有效抑制低分子量有机酸对A.f的毒害作用,促进各种重金属的去除。当加入10%(体积比)的丝状菌后,生物淋滤过程中系统pH值在5 d内降低到2以下,Fe2+在4 d内完全氧化。经过10 d的处理,Cu、Cd、Pb和Zn 4种重金属的最高去除率分别达到76.3%、92.5%、52.6%和88.5%,与不加入丝状菌的处理相比,达到最大去除率所需的时间缩短1~2 d,4种重金属中,丝状菌的加入对Pb的去除促进作用最为明显,其去除率增加1倍左右。因此,在生物淋滤处理重金属-有机物复合污染底泥工艺中接入丝状菌对处理效果有很好的促进作用。     

碳基高价银分子晶体电池处理LAS污染源水试验研究

以扬州第四水厂沉淀后的出水作为原水,模拟突发LAS污染,通过投加碳基高价银分子晶体电池进行应急处理的实验研究。实验结果表明：碳基高价银分子晶体电池对LAS的吸附,在30min内能达到81％的吸附容量;碳基高价银分子晶体电池对LAS的吸附,符合Freundlich吸附模式;溶液pH小于5时,吸附效果较好;对进水浓度小于4．75mg／L的LAS污染水样,接触时间在10min以内,便能使出水中LAS的浓度达到生活饮用水0．3mg／L的限值。     

丝光印染废碱液回用技术的研究

印染企业丝光机排出的废碱液,Na0H质量浓度为3%～5%,废水温度在50℃～70℃,色度>1000倍,SS>400mg/L,含较多棉纱线等,为探讨废碱液回收技术的合理性及可行性,本中试系统采用"滤网过滤+板框压滤+陶瓷膜过滤+蒸发浓缩"的耦合技术,对丝光机排放的废碱液进行预处理及浓缩,中试结果表明,该技术可达到废碱液100%回用,处理后的碱液浓度可达15%～25%,SS<30mg/L,色度<100倍,达到印染行业丝光工序回用的要求。     

Environmental quality of mussel farms in the Vigo estuary: pollution by PAHs, origin and effects on reproduction

This work analyzes the influence of environmental and physiological parameters on PAHs accumulation in cultured mussels. Lipid content and reproductive stage are directly related with PAHs accumulation pattern. We observed a rapid accumulation and depuration of PAHs, mainly during periods of nutrients accumulation, spawns and gonadic restorations. Correlations between PAHs accumulation and physiological status indicate when mussels are more susceptible to adverse effects of these pollutants. A positive correlation between mutagenic congener’s accumulation and occurrence of gonadic neoplastic disorders is shown for the first time in mussels. Molecular indices were used to identify the origin of hydrocarbons accumulated by Mytilus, showing a chronic pyrolytic pollution and pollutant episodes by petrogenic sources and biomass combustion in the studied area. Multivariate analysis suggests the possibility of including physiological parameters of sentinel organisms in environmental biomonitoring programs, mainly in aquaculture areas, taking into account their two aspects: farms productivity and human food safety.     

3D-QSAR of fungal quorum-sensing inhibiting analogs of farnesol

Thirty-four analogs with variable antifungal activity were selected to develop models for establishing three-dimensional quantitative structure-activity relationships (3D-QSAR). Comparative molecular field analysis (CoMFA) and comparative similarity indices analyses (CoMSIA) were conducted on the group of analogs to determine the structural requirements for selectivity and potency in inhibiting biofilm formation and fungal growth. The best CoMFA model predicted a q² = 0.5 and an r² = 0.991, and revealed that electrostatic properties play a significant role in potency and selectivity. The best CoMSIA model combined electrostatics, hydrogen bond acceptor and donor, and hydrophobic fields with a q² = 0.664 r² = 0.952, S = 0.099, and F = 139.892. The analyses of the contour maps from both models provide significant insight into the structural necessities for a potent compound. Therefore, manipulating various chemical properties of the substituted groups on the farnesol chain can be used to enhance the fungicidal properties of the target compound.