QSPR在混合物典型燃爆特性预测中的研究进展

为全面了解定量结构-性质关系（QSPR）方法在混合物燃爆特性预测中的研究现状,展望其发展趋势,综述其在混合物闪点、爆炸极限与自燃温度预测中的国内外研究进展,分析预测目标参数的选择、数据收集、描述符计算和筛选以及模型建立和验证等方面的不足与研究方向。结果表明:QSPR在混合物燃爆特性预测中尚处于起步阶段,当前研究的首要限制是混合物燃爆特性参数实验数据样本不足,关键点及难点是混合物结构的准确表征,未来研究应关注的重点是大量数据源统一的数据样本的获取方法、非加和性混合物分子描述符的计算方法以及机器学习等非线性建模方法。     

BDE-47和BDE-209对乙酰胆碱酯酶(AChE)活性的抑制特性及分子作用力研究

多溴联苯醚(PBDEs)是应用广泛的溴代阻燃剂,其中2,2',4,4'-四溴联苯醚(BDE-47)和2,2',3,3',4,4',5,5',6,6'-十溴联苯醚(BDE-209)广泛存在于环境中。PBDEs具有神经毒性,但其致毒机制尚不明确。本文通过研究BDE-47与BDE-209对乙酰胆碱酯酶(AChE)活性的影响及二者与AChE相互作用的光谱分析,揭示BDE-47与BDE-209导致神经毒性的致毒机制。BDE-47和BDE-209在一定浓度范围内均能够抑制AChE分解乙酰胆碱;随着浓度的增加,两者的抑制率均呈现出先增加后降低的规律。BDE-47浓度为400μmol·L-1时抑制率达到最大,为22.3%;BDE-209浓度为200μmol·L-1时抑制率达到最大,为11.2%。相同浓度下,BDE-47对AChE的抑制率始终大于BDE-209,表明AChE对BDE-47更加敏感。荧光光谱分析结果表明BDE-47和BDE-209与AChE之间的相互作用均主要为疏水作用,同时不存在范德华引力作用;BDE-47与AChE的结合常数大于BDE-209与AChE的结合常数,表明BDE-47更易与AChE相互作用。此外,温度的升高不利于BDE-47和BDE-209与AChE之间相互作用。BDE-47和BDE-209抑制AChE活性很可能是导致神经毒性通路之一。     

复合顺序对三维花状TiO_2-FeOOH复合材料吸附及光催化性能的影响

以TiCl_4为钛源、Fe(NO_3)3·9H_2O为铁源,采用分子自组装法在活性炭表面制备了不同复合顺序的TiO_2-FeOOH复合材料,研究了其对甲基橙的吸附和光催化性能。实验结果表明,TiO_2-FeOOH复合材料由锐钛矿TiO_2和α-针铁矿复合层组成,并呈直径为200~300 nm的三维花状多级结构,这种独特的多级结构有利于实现吸附与光催化的协同作用。UV-Vis吸收光谱显示TiO_2与FeOOH的复合减小了TiO_2的禁带宽度,但TiO_2/FeOOH/AC、TiO_2/FeOOH/AC和TiO_2/AC对质量浓度为10 mg/L的甲基橙溶液处理6 h后,溶液脱色率分别为78.8%,33.9%,57.5%,表明复合顺序对TiO_2-FeOOH复合材料的界面电子传递过程及光催化性能有重大影响。     

A review on the production of fermentable sugars from lignocellulosic biomass through conventional and enzymatic route—a comparison

The scarcity of fossil fuels has urged the economically developed countries to find the resources for an alternative energy sources. In apprehension to this, biofuels, like bioethanol and biobutanol, produced from lignocellulosic biomass were considered as potential alternative. There are several methods for the pretreatment of biomass before it is being used as a feedstock for the production of fermentable sugars. However, one of the crucial concerns here is to enumerate an economic pretreatment scheme that can be implemented in large scale for the production of mostly exposed cellulosic part from biomass. This will ensure an effective hydrolysis of cellulose for the production of fermentable sugars and the production of biobutanol from these derived sugars. Moreover, the keynote understanding of an effective fermentation is the production of less inhibitory compounds like furfural, hydroxymethyl furfural during the hydrolysis of cellulose. Enzymatic hydrolysis of cellulose was reported as the most efficient method is this aspect. Trichoderma sp. was found the mostly used resources for the enzyme called cellulase and Aspergillus sp. for hemicellulase enzymes. The most crucial part here is the isolation of proper enzyme that will increase the rate of hydrolysis. Moreover, selection of proper pretreatment process will be a key benefit to the production of fermentable sugars through enzymatic hydrolysis. Based on the biomass nature, the evaluated hot water pretreatment followed by enzymatic hydrolysis with a provision of enzyme reusability (like encapsulated or enzyme separation with membrane) seems to be promising for enhanced biofuel-production.     

Comparative study of solar-powered water production from atmospheric air using different desiccant materials

In this paper, experiments have been performed in order to determine the quantity of water produced from the atmospheric air using different desiccant materials named Silica gel, Activated alumina and Molecular sieve 13 X. On the bases of experimental results, a correlation is derived among the different temperatures and water production using Central Composite Design (CCD) of Response Surface Methodology. A newly designed solar glass desiccant box type system (SGDBS), three in number, has been used. Design parameters for the production of water has been taken as depth of material from the glass is 0.22 m, inclination in angle as 30°, effective thickness of glass as 3 mm and number of glazing as single. It has been found experimentally that the maximum quantity of water produced by Silica gel, Activated alumina and Molecular sieve 13 X is 160, 20 and 35 ml/kg/day, respectively. Whereas theoretically, value of water produced by the Silica gel, Activated alumina and Molecular sieve 13 X is 600, 28 and 60 ml/kg/day, respectively.     

吸附联合低温等离子体法去除甲苯废气

对介质阻挡放电条件下产生的低温等离子体联合吸附去除低浓度甲苯废气进行了实验研究。考察了反应器内分别填充分子筛、陶瓷环和混合填料时,甲苯的吸附效果;比较了各种填充条件下,低温等离子体对甲苯的去除效果和副产物臭氧的产生量;并对填充混合填料时不同外加电压、不同操作条件下,吸附联合低温等离子体去除甲苯的过程进行系统的研究。结果表明,外加电压相同,混合填料对甲苯的去除率最高,大于97%,依次是分子筛、陶瓷环、无填充;同时混合填料的臭氧浓度小于其他填料;当电压为18 kV时,混合填料可获得较高的甲苯去除率,同时产生的臭氧副产物最少。     

印染废水生化出水中各类有机物在小型活性炭床吸附过程中的去除效果

采用连续流活性炭炭床处理印染废水生化出水,通过XAD-8/XAD-4吸附树脂将印染废水生化出水中的溶解性有机物分为4类:疏水酸、非酸疏水物质、弱疏水物质和亲水物质,采用超滤膜法测定水样的分子量分布,对印染废水生化出水中不同种类以及不同分子量大小的有机物在煤质炭、椰壳炭2种活性炭动态实验处理过程中的去除特性进行研究。实验结果表明,2种活性炭对该水样中的有机物均有明显的去除效果,其中以煤质炭的处理效果较优。煤质炭吸附疏水性和亲水性有机物均有明显的处理效果,对非酸疏水物质和弱疏水有机物的吸附效果较差。煤质炭对分子量<10 k的小分子有机物的吸附效果对实验结果的贡献较大。     

分子生态技术对厌氧脱氮除磷微生物优势菌群的鉴定

应用分子生态克隆技术,直接对A/O反应器所驯化培养的厌氧脱氮除磷微生物样品进行主要功能菌群的分子生态学鉴定。通过克隆文库的序列分析,发现驯化培养后厌氧污泥样品中的优势菌群主要是Azospirillum和Selenomonas两个属。这一结果表明,厌氧反应器中的某些红螺菌科和氨基酸球菌科的微生物,可能是在厌氧条件下对氮磷同时降解起关键作用的功能菌群。     

自制ZSM-5分子筛对甲苯气体的吸附-脱附性能

考察了自制ZSM-5分子筛对甲苯气体的吸附-脱附性能,并与市售MCM-22分子筛进行了对比实验。实验结果表明:在吸附温度为25℃、进口甲苯质量浓度为840mg/m3、吸附气体流速为0.016m/s、床层高度为15cm的条件下,出口甲苯质量浓度达到0.8mg/m3时的穿透时间为82min,吸附效率为4.26mg/g;在脱附温度为80℃、脱附气体流速为0.016m/s的条件下,脱附35min时出口甲苯质量浓度达到最大,为1220mg/m3。自制ZSM-5分子筛的吸附-脱附性能优于市售MCM-22分子筛。     

水解酸化+A/O工艺对石化废水不同分子量有机物去除效果评价

对某典型石化企业综合污水处理厂"水解酸化+A/O"处理工艺各单元出水不同分子量区间的有机物含量及光谱特性进行了表征。研究表明,石化企业综合污水处理厂各处理单元出水DOC以分子量1 kDa的有机物为主;处理工艺对废水COD、DOC和UV254的总去除率分别为84.58%、86.22%和72.92%,分子量1 kDa、3~5 kDa、10~30 kDa、30~100 kDa的DOC去除率达90%左右,分子量5~10 kDa和100 kDa的DOC增加了28.57%和43.90%;分子量1 kDa的UV254的去除率为76.27%;水解酸化池对分子量30~100 kDa的有机物去除率达90.87%,缺氧段对分子量1~3 kDa的DOC去除率达92.86%,缺氧出水分子量3~10 kDa和30~100 kDa的DOC浓度较水解酸化出水有较大增加,好氧段对缺氧段出水中分子量30~100 kDa、5~10 kDa和3~5 kDa的有机物有很好的去除作用,去除率分别为80.85%、43.46%和72.32%,而分子量1~3 kDa的DOC浓度有所增加。各出水在260~270 nm有紫外吸收峰。各分子量区间DOC的SUVA值随处理工艺沿程增大,废水有机物芳香度提高,UV253/UV203呈减小趋势。