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硅醇甲烷分子与丙酰胺分子间作用的理论研究
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作者 周芳芳 王金树 《石油化工应用》 CAS 2020年第6期100-102,109,共4页
在高精度的PBE0/6-31+G**水平上对丙酰胺和硅醇甲烷和形成的复合物进行了结构、能量、电荷密度拓扑性质等方面的理论计算。结果表明,两者存在三种结构稳定点,且都以氢键连接。结构中存在着N-H…O、O-H…O和CH…O三种氢键类型;随着氢键... 在高精度的PBE0/6-31+G**水平上对丙酰胺和硅醇甲烷和形成的复合物进行了结构、能量、电荷密度拓扑性质等方面的理论计算。结果表明,两者存在三种结构稳定点,且都以氢键连接。结构中存在着N-H…O、O-H…O和CH…O三种氢键类型;随着氢键类型和氢键个数的不同,相互作用能不同,最强的达到-12.12 kCal/mol。键关键点处电荷密度拓扑性质表明这些氢键均属于非共价相互作用,然而在复合物结构(a)和结构(c)的氢键中,存在着非常弱的共价键成分;复合物形成时还伴随着不同程度的电荷转移过程。随着相互作用能的增强,电荷转移量增加。 展开更多
关键词 丙酰胺 硅醇甲烷 氢键 电荷密度拓扑 电荷转移
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Polymer/Ceramic Composite Membranes and Their Application in Pervaporation Process 被引量:6
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作者 刘公平 卫旺 +1 位作者 金万勤 徐南平 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2012年第1期62-70,共9页
Pervaporation(PV),as an environmental friendly and energy-saving separation technology,has been received increasing attention in recent years.This article reviews the preparation and application of macroporous ceramic... Pervaporation(PV),as an environmental friendly and energy-saving separation technology,has been received increasing attention in recent years.This article reviews the preparation and application of macroporous ceramic-supported polymer composite pervaporation membranes.The separation materials of polymer/ceramic composite membranes presented here include hydrophobic polydimethylsiloxane(PDMS) and hydrophilic poly(vinyl alcohol)(PVA),chitosan(CS) and polyelectrolytes.The effects of ceramic support treatment,polymer solution properties,interfacial adhesion and incorporating or blending modification on the membrane structure and PV performance are discussed.Two in-situ characterization methods developed for polymer/ceramic composite membranes are also covered in the discussion.The applications of these composite membranes in pervaporation process are summarized as well,which contain the bio-fuels recovery,gasoline desulfuration and PV coupled proc-ess using PDMS/ceramic composite membrane,and dehydration of alcohols and esters using ceramic-supported PVA or PVA-CS composite membrane.Finally,a brief conclusion remark on polymer/ceramic composite mem-branes is given and possible future research is outlined. 展开更多
关键词 polymer/ceramic composite membrane PERVAPORATION bio-fuel recovery solvent dehydration PV cou-pled process
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Highly Efficient Asymmetric Transcyanation of Acetyltrimethylsilane with Acetone Cyanohydrin Catalyzed by (R)-Oxynitrilase from Prunus Japonica Seed Meal
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作者 黄舜荣 吴虹 宗敏华 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2005年第5期663-668,共6页
Highly efficient asymmetric transcyanation of acetyltrimethylsilane with acetone cyanohydrin in an aqueous/organic biphasic system catalyzed with (R)-oxynitrilase from defatted Prunus Japonica seed meal for the prep... Highly efficient asymmetric transcyanation of acetyltrimethylsilane with acetone cyanohydrin in an aqueous/organic biphasic system catalyzed with (R)-oxynitrilase from defatted Prunus Japonica seed meal for the preparation of optically active (R)-2-trimethylsilyl-2-hydroxyl-propionitrile was successfully carried out for the first time. For better understanding of the reaction, various influential variables were examined with respect to the initial reaction rate, the substrate conversion and the product enantiomeric excess (e.e.). Diisopropyl ether was found to be the best organic phase for this reaction among all the organic solvents tested. The optimal concentrations of Prunus Japonica seed meal powder, acetyltrimethylsilane and acetone cyanohydrin, volume ratio of aqueous phase to organic phase, buffer pH value and the reaction temperature were 34.5g·L^-1 and 14mmol· L^-1, 28mmol· L^-1, 13% (by volume), 5.0 and 30℃, respectively, while the initial reaction rate, the substrate conversion and the product enantiomeric excess were 1.34 mmol·L^-1·h^-1, 99.0% and 99.0%, respectively. The comparative study demonstrated that silicon atom in substrate showed great effect on the reaction and acetyltrimethylsilane was a much better substrate for (R)-hydroxynitrile lyase from Prunus Japonica seed than its carbon analogue 3,3-dimethyl-2-butanone. 展开更多
关键词 asymmetric transcyanation acetyltrimethylsilane (R)-oxynitrilase (R)-2-trimethylsilyl-2-hydroxylpropionitrile
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