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Prediction of Sooting Index of Fuel Compounds for Spark-Ignition Engine Applications Based on a Machine Learning Approach

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Journal of Thermal Science 2023年第2期32卷 521-530页

作者： CHEN Zhuo VOM lehn Florian PITSCH Heinz CAI Liming School of Automotive Studies Tongji UniversityShanghai 201804China Institute for Combustion Technology RWTH Aachen UniversityAachen 52056German

A joint consideration of potential combustion and emission performance in spark-ignition engines is essential for designing gasoline fuel replacements and additives,for which the knowledge of the fuels’characteristic properties forms the *** aim of this study is to predict sooting tendency of fuel molecules for spark-ignition engine applications in terms of their yield sooting indexes(YSI).In conjunction with our previously developed database for gasoline compounds,which includes the physical and chemical properties,such as octane numbers,laminar burning velocity,and heat of vaporization,for more than 600 species,the identification of fuel replacements and additives can thus be performed jointly with respect to both their potential thermal efficiency benefits and emission formation characteristics in spark-ignition *** this purpose,a quantitative structure-property relationship(QSPR)model is developed to predict the YSI of fuel species by using artificial neural network(ANN)techniques with 21 well-selected functional group descriptors as input *** model is trained and cross-validated with the YSI database reported by Yale *** is then applied to estimate the YSI values of fuels available in the database for gasoline compounds and to explore the sensitivity of fuel’s sooting tendency on molecular *** addition,the correlation of YSI values with other properties available in the gasoline fuel database is examined to gain insights into the dependence of these ***,a selection of potential gasoline blending components is carried out exemplarily,by taking the fuels’potential benefits in thermal engine efficiency and their soot formation characteristics jointly into account in terms of efficiency merit function and YSI,respectively.

关键词： yield sooting index gasoline replacements and additives quantitative structure-property relationship artificial neural network

Recognition-improved monolayer formation on air-water interface

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Chinese Journal of Chemistry 1995年第5期13卷 385-390页

作者： Chai, XD Chen, SG Zhou, YL Zhao, YY Li, TJ lehn, JM COLL FRANCE F-75005 PARISFRANCE JILIN UNIV DEPT CHEMCHANGCHUN 130021JILINPEOPLES R CHINA

Molecular recognition mechanism was introduced into the monolayer formation of two barbituric derivatives, B1 and B2, on a series of melamine derivatives containing water subphase. The recognition pattern was found that each barbituric(or melamine) group forms 9-fold H-bonds on its two edges, respectively, with two of its neighboring melamine(barbituric) cores in the ratio of 1:1 on air-water interface. The area per molecule in this pattern is about 60-65 Angstrom(2) for both B1 and B2. Such recognition improves the monolayer formation of B1 by increasing the collapse pressure around 20 mN/M and modulates the intermolecular distance of B2 in monolayer. These effects should be quite meaningful for both theoretical research and practical application of Langmuir-Blodgett films, especially.

关键词： monolayer molecular recognition melamine derivatives barbituric acid derivatives

Identification of a female murder victim found in Burgenland,Austria in 1993

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Forensic Sciences Research 2022年第2期7卷 308-318页

作者： Christine lehn Andreas Rossmann Matthias Graw Gareth R.Davies Institute of Legal Medicine Ludwig-Maximilians-University of MunichMunichGermany Laboratory for Stable Isotope Analytics Isolab GmbHSchweitenkirchenGermany Faculty of Earth and Life Sciences Vrije Universiteit AmsterdamAmsterdamThe Netherlands

In 1993,the skeletal remains of a female corpse were found in Burgenland,*** identification of the approximately 25–35-year-old female appeared impossible,but the case was reopened 23 years *** applying biogeochemical isotope methods to her body tissues,the geographical origin of the unknown corpse could be *** results of the C,N,S,H,Sr,and Pb isotope analyses suggested that the female did not originate from Europe and most likely spent her youth in the northern *** these findings,the police were able to identify the woman within 2 *** female came from the Dominican Republic and resided in Austria for only a short period before she was *** case shows that isotope biogeochemistry investigations can provide the police with crucial information that enables unknown persons to be identified.

关键词： Forensic sciences forensic anthropology human identification provenance stable isotope analysis bio-elements geo-elements

Frontier orbital interactions of electron pushing and drawing substituents with ferrocenyl group

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Science China Chemistry 1997年第3期40卷 236-244页

作者：姜月顺柴向东杨文胜张东曹云伟诸真家李铁津 Jean-Marie lehn Department of Chemistry Jilin University Changchun 130023 China Chimie des Interactions Moléculaires Collège de France 11 Place Marcelin Berthelot 75005 Pairs France

The frontier orbital interactions of electron pushing and drawing substituents with ferrocenyl group were analyzed based on the electrochemical,UV visible spectral and spectroelectrochemical results of five ferrocene derivatives,R-Fc-A1(PⅠ),A1-Fc-A1(PⅡ),D-Fc-R (PⅢ),D-Kc-A1(PIV) and D-Fc-A2(PV)(R,CH2OH;A1 CHO;A2,CH=C(CN)2 and D,(C18H37)2N-C6H4-CH=CH) It was found that there are strong interactions of the LUMO (πA) of electron drawing substituents with le2g(dxy,dx2 y2)and e2u of the ferroeenyl group because the energy levels of πA and e2g,C2U of (Cp )2 are close,which lower not only the energy levels of bonded orbits,πA+ and dx2-y2+[πA] of PⅠ,PⅡ,PⅣ and PⅤobviously,but also those of their non-bonded orbu dxy For PⅢ,PⅣ and PⅤ,there are strong interactions of HOMO(πD) of the electron pushing substituent with le of the ferrocenyl group because the levels of πD and e of (Cp)2 are close,which result in the formation of anti-bonded orbit,πD- and bonded orbit

关键词： ferrocene derivatives frontier orbital interactions electron pushing and drawing substituents electrochemistry spectroscopy

Functional Nanostructures and Dynamic Materials through Self-Organization

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复旦学报（自然科学版） 2007年第5期46卷 554-页

作者： Jean-Marie lehn ISIS Université Louis PasteurStrasbourg and Collège de France

1 Results Supramolecular chemistry is actively exploring systems undergoing *** design of molecular information controlled,"programmed"and functional self-organizing systems provides an original approach to nanoscience and *** spontaneous but controlled generation of well-defined,functional molecular and supramolecular architectures of nanometric size through self-organization represents a means of performing programmed engineering and processing of functional nanostruct...

关键词： nanostructure dynamic materials self-organization

From Matter to Life:Chemistry?Chemistry!

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复旦学报（自然科学版） 2007年第5期46卷 562-页

作者： Jean-Marie lehn ISIS Université Louis PasteurStrasbourg and Collège de France

1 Results Animate as well as inanimate matter,living organisms as well as materials,are formed of molecules and of the organized entities resulting from the interaction of molecules with each *** provides the bridge between the molecules of inanimate matter and the highly complex molecular architectures and systems which make up living organisms. Synthetic chemistry has developed a very powerful set of methods for constructing ever more complex *** chemistry seeks to con...

关键词： inanimate matter living organism supramolecular chemistry

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大二环型侧向穴醚的合成

化学学报 1983年第8期41卷 730-733页

作者： J.M.lehn 吴成泰 P.plumere Le Bel Institute Louis Pasteur University Strasbourg France Strasbourg France武汉大学化学系

本文报道一个大二环型侧向穴醚的合成方法借2,6-二（溴甲基）吡啶与β-（N-对甲苯磺酰基）丙氨酸酯缩合,产物经水解成酸后转换为酰氯（8）,8借高度稀释法与1,7-二氮杂-4,10-二硫杂环十二烷（5）缩合成环,然后还原羰基.脱对甲苯磺酰基后... 详细信息

本文报道一个大二环型侧向穴醚的合成方法借2,6-二（溴甲基）吡啶与β-（N-对甲苯磺酰基）丙氨酸酯缩合,产物经水解成酸后转换为酰氯（8）,8借高度稀释法与1,7-二氮杂-4,10-二硫杂环十二烷（5）缩合成环,然后还原羰基.脱对甲苯磺酰基后得大二环型侧向穴醚1,5,13,17,28-五氮杂-20,25-二硫杂-三环[15,5,5,17,11]-廿八-7,9,11（28）三烯（2）.

关键词：穴醚二氯甲烷氯代烃硫杂环十二烷环型侧向二硼烷对甲苯磺酰基收率甲酞胺

根据北海Chalk油田测井资料和钻井记录定量分析裂缝和...

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国外测井技术 1993年第2期8卷 38-46页

作者： lehn.,KA 姚俊

Synthesis of lateral macrobicyclic cryptand

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Chinese Journal of Chemistry 1983年第1期1卷 67-70页

作者： J.M.lehn WU Cheng-tai P.PLUMERE Le Bel Institute,Louis Pasteur University,Strasbourg,France Department of Chemistry,Wuhan University,Wuhan,China. Le Bel Institute Louis Pasteur University Strasbourg France

This paper deals with the synthesis of a new lateral macrobicyclic cryptand ***-tion of 2,6-di（bromomethyl）pyridine with 3-（n-tosylamino）methyl propionate in the presence ofanhydrous KCOat room temperature gave 5 which was hydrolyzed to *** of the latter withexcess sulfonyl chloride afforded 2,6-di（4’-chloroformyl-2’-tosyl-2’-azabutyl）pyridine（7）.Pentaaza-1,5,13,17,28-dithia-20,25-tricyclo[15,5,5,1]-octacosa-7,9,11（28）-triene（10）has been synthesized bythe following sequence of reactions:Condensation of 7 with 1,7-diaza-4,10-dithia-dodecane（3）by highdilution technique in toluene-THF at room femperature afforded 8 which was reduced by diboranein THF solution to give *** of 9 with sodium anthracene in monoglyme produced 10.

关键词： Synthesis of lateral macrobicyclic cryptand