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2D-QSAR Using MLR and 3D-QSAR Using CoMSIA Studies on the Toxicity of aromatic hydrocarbons on Larval Sinonvaculina Constricta

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Chinese Journal of Structural Chemistry 2012年第3期31卷 420-428页

作者：王翠华蒋玫李小林沈新强于红霞邬旸 East China Sea Fisheries Research Institute Chinese Academy of Fisheries Sciences State Key Laboratory of Pollution Control and Resources Reuse Nanjing University General Office of Lake Taihu Water Pollution Prevention and Control Jiangsu Province

aromatic hydrocarbons,one of the persistent organic pollutants（POPs）,has been usually found in mussels,accumulated for their hard mobility and activities in harbours and *** this study,based on the 96 hr-LC50 of 12 aromatic hydrocarbons with larval sinonvaculina constricta,three-dimensional quantitative structure-activity relationship（3D-QSAR） technique：comparative molecular similarity indices analysis（CoMSIA） and 2D-QSAR technique：multiple linear regression（MLR） were described to obtain more detailed insight into the structure-activity relationships between the molecular structure and *** results show the MLR model based on density functional theory（DFT） calculation carried out at the B3LYP/6-311＊＊ level with Gaussian 03 program yielded a very good correlation with a coefficient squared R2 of 0.716 and a cross-validated Q2 of *** dipole moment and enthalpy,as the thermodynamic parameters,were two important factors influencing ***,CoMSIA based on the partial least-squares（PLS） methodology with steric,electrostatic,hydrophobic,H-bond donor and acceptor fields contributing simultaneously were employed and the values of R2 and the cross validation with leave-One-Out（LOO） Q2LOO were 0.585 and 0.990,respectively,which reveals the structure features,such as the electronegative substituent（nitro-group）,hydrophobic groups（the benzene ring） and H-bond（nitro-group）,related to the *** results of 2D-QSAR employing MLR model and 3D-QSAR employing CoMSIA model provide the useful information for predicting the toxicity of other aromatic hydrocarbons by comparing the molecular structures of similar compounds.

关键词： aromatic hydrocarbons larval Sinonvaculina constricta acute toxicity CoMSIA MLR

Geochemical characterization of aromatic hydrocarbons in crude oils from the Tarim,Qaidam and Turpan Basins,NW China

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Petroleum Science 2010年第4期7卷 448-457页

作者： Zhang Min Paul Philp Department of Geochemistry Yangtze University Jingzhou Hubei 434023 China The Key Laboratory of Oil ＆ Gas Resources and Exploration Technology Ministry of Education Yangtze University Jingzhou Hubei 434023 China School of Geology and Geophysics University of Oklahoma Norman OK 73019 USA

Based on the systematic study of aromatic hydrocarbons in over 100 crude oil samples collected from the Tabei and Tazhong uplifts in the Tarim Basin,the western depression area in the Qaidam Basin and the Tabei depression in the Turpan Basin,the geochemical characteristics of the marine（Tarim Basin）,saline lacustrine（Qaidam Basin）,and swamp（Turpan Basin） oils were *** marine oils from the Tarim basin are characterized by relatively low abundance of diaromatic hydrocarbons such as biphenyl and naphthalene,and relatively high abundance of triaromatic hydrocarbons including phenanthrene,dibenzothiophene and *** contrast,the swamp oils from the Turpan Basin are dominated by the highest relative abundance of diaromatic hydrocarbons and the lowest relative abundance of triaromatic hydrocarbons in all the oil samples in this *** relative abundance of diaromatic and triaromatic hydrocarbons in the saline lacustrine oils from Qaidam Basin is between that in Tarim oils and Turpan *** parameters based on the isomer distributions of dimethylnaphthalenes（DMN）,trimethylnaphthalenes（TMN）,tetramethylnaphthalenes（TeMN） and methylphenanthrenes（MP）,i.e.,1,2,5-trimethylnaphthalene（TMN）/1,3,6-TMN ratio,1,2,7-TMN/1,3,7TMN ratio,（2,6-＋2,7-）-dimethylnaphthalenes（DMN）/1,6-DMN ratio,1,3,7-TMN/（1,2,5-＋1,3,7-）TMN,1,3,6,7-TeMN/（1,3,6,7-＋1,2,5,6-＋1,2,3,5-）-TeMN ratio and MP index,may reflect the diversity of organic source input,thermal maturity and depositional *** addition,the dibenzothiophenes（DBTs）/fluorenes（Fs） and dibenzofurans（DBFs）/Fs ratios were found to the very useful and effective in determining genetic types of crude oils for the marine,saline lacustrine,and swamp depositional environments,and for oil-oil correlations.

关键词： China Tarim Basin Qaidam Basin Turpan Basin marine oil saline lacustrine oil coal-derived oil depositional environment aromatic hydrocarbons

Distribution and Geochemical Implication of aromatic hydrocarbons across the Meishan Permian-Triassic Boundary

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Journal of China University of Geosciences 2006年第1期17卷 49-54页

作者：黄咸雨焦丹鲁立强黄俊华谢树成 State Key Laboratory of Geological Processes and Mineral Resources China University of Geosciences Wuhan430074 China Facultyof Material Science and Chemical Engineering China University of Geosciences Wuhan430074 China State Key Laboratory of Geological Processes and Mineral Resources The Key Laboratory of Biogeology and Environmental Geology ofthe Ministry of Education China University of Geosciences Wuhan430074 China

aromatic compounds extracted from sedimentary rocks can reflect environmental conditions, organic sources and maturity. The aromatics, identified in association with mass extinction in particular, would provide a signature assisting our understanding of the causes of the biotic crisis. aromatic hydrocarbons were fractionated from the total lipid extracts of 37 samples taken from the PermianTriassic boundary （beds 23 to 34） of section B at Meishan （煤山）, Zhejiang （浙江） Province in South China. These aromatics were analyzed by using gas chromatography-mass spectrometry （GC-MS）. Main compounds identified include naphthalene, phenanthrenes, fluorene, dibenzothiophene, dibenzofuran, fluoranthene, pyrene and some of their methyl homologues. The indices of methyl phenanthrene distribution fraction indicate the comparable maturity （within the oil window, 0.7%-1.0% of the mean vitfinite reflectance） of the organic matter throughout the whole profile analyzed. The ratio of dibenzothiophene to phenanthrene （DBT/PHN） varies generally at a comparable pace with lithology. Significantly, a gradual decrease of this ratio was observed within bed 24 limestone, which is probably due to the variation of sedimentary environment. This change is in line with the drop in the carbon isotope composition of carbonate, the loss of the Changhsingian reef ecosystem, and the decrease of cyanobacteria abundance within the bacteria population. The coincidence of these records suggests a close relation between the biotic crisis and marine environmental conditions, and these records clearly show the onset of the biotic crisis prior to event bed 25.

关键词： Meishan Permian-Triassic boundary aromatic hydrocarbons molecular fossil dibenzothiophene fluorene series paleoenvironment

Depolymerization and hydrodeoxygenation of lignin to aromatic hydrocarbons with a Ru catalyst on a variety of Nb-based supports

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Chinese Journal of Catalysis 2019年第4期40卷 609-617,M0006页

作者： Di Ma Shenglu Lu Xiaohui Liu Yong Guo Yanqin Wang Shanghai Key Laboratory of Functional Materials Chemistry Research Institute of Industrial CatalysisSchool of Chemistry and Molecular EngineeringEast China University of Science and TechnologyShanghai 200237China

Efficient conversion of lignin to aromatic hydrocarbons via depolymerization and subsequent hydrodeoxygenation is ***,we found that NbOx species played a key role in the activation and cleavage of C-O bonds in lignin and its model *** this study,commercial niobic acid(HY-340),niobium phosphate(NbPO-CBMM)and lab-made layered niobium oxide(Nb2O5-Layer)were chosen as supports to study the effect of Brosted and Lewis acids on the activation of C-O bonds in lignin conversion.A variety of Ru-loaded,Nb-based catalysts with different Ru particle sizes were prepared and applied to the conversion of *** results show that all the Ru/Nb-based catalysts produce high mole yields of C7-C9 hydrocarbons(82.3%-9.1%).What's more,Ru/Nb2O5-Layer affords the best mole yield of C7-C9 hydrocarbons and selectivity for C7-C9 aromatic hydrocarbons,of up to 99.1% and 88.0%,***,it was found that Lewis acid sites play important roles in the depolymerization of enzymatic lignin into phenolic monomers and the cleavage of the C-O bond of ***,the electronic state and particle size of Ru are significant factors which influence the selectivity for aromatic hydrocarbons.A partial positive charge on the metallic Ru surface and a smaller Ru particle size are beneficial in improving the selectivity for aromatic hydrocarbons.

关键词： Lignin aromatic hydrocarbons Nb-based supports Lewis acid sites Ru

Rush-hour aromatic and chlorinated hydrocarbons in selected subway stations of Shanghai,China

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Journal of Environmental Sciences 2012年第1期24卷 131-141页

作者： Yanli Zhang Chunlei Li Xinming Wang Hai Guo Yanli Feng Jianmin Chen State Key Laboratory of Organic Geochemistry Guangzhou Institute of GeochemistryChinese Academy of SciencesGuangzhou 510640China Department of Environmental Sciences and Engineering Fudan UniversityShanghai 200433China Department of Civil and Structural Engineering The Hong Kong Polytechnic UniversityHung HornKowloonHong KongChina School of Environmental and Chemical Engineering Shanghai UniversityShanghai 200072China

Air samples were collected simultaneously at platform,mezzanine and outdoor in five typical stations of subway system in Shanghai,China using stainless steel canisters and analyzed by gas chromatography-mass selective detector （GC-MSD） after cryogenic ***,toluene,ethylbenzene and xylenes （BTEX） at the platforms and mezzanines inside the stations averaged （10.3±2.1）,（38.7±9.0）,（19.4±10.1） and （30.0±11.1） μg/m 3,respectively;while trichloroethylene （TrCE）,tetrachloroethylene （TeCE） and para-dichlorobenzene （pDCB）,vinyl chloride and carbon tetrachloride were the most abundant chlorinated hydrocarbons inside the stations with average levels of （3.6±1.3）,（1.3±0.5）,（4.1±1.1）,（2.2±1.1） and （1.2±0.3） μg/m 3,*** levels of major aromatic and chlorinated hydrocarbons were higher indoor （platforms and mezzanines） than outdoor with average indoor/outdoor （I/O） ratios of 1.1–9.5,whereas no significant indoor/outdoor differences were found except for benzene and *** highly significant mutual correlations （p0.01） for BTEX between indoor and outdoor and their significant correlation （p0.05） with methyl tert-butyl ether （MTBE）,a marker of traffic-related emission without other indoor and outdoor sources,indicated that BTEX were introduced into the subway stations from indoor/outdoor air exchange and traffic emission should be their dominant *** and pDCB were mainly from indoor emission and TeCE might have both indoor emission sources and contribution from outdoor air,especially in the mezzanines.

关键词： subway volatile organic compounds aromatic hydrocarbons chlorinated hydrocarbons methyl tert-butyl ether Shanghai

Exciton dynamics in different aromatic hydrocarbon systems

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Chinese Physics B 2020年第10期29卷 438-443页

作者： Milica Rutonjski Petar Mali Slobodan Radosevic Sonja Gombar Milan Pantic Milica Pavkov-Hrvojevic Department of Physics Faculty of SciencesUniversity of Novi SadTrg Dositeja Obradovicu 421000 Novi SadSerbia

The exciton dispersion is examined in the case of four selected prototypical molecular solids: pentacene, tetracene, picene, and chrysene. The model parameters are determined by fitting to experimental data obtained by inelastic electron scattering. Within the picture that relies on Frenkel-type excitons we obtain that theoretical dispersion curves along different directions in the Brillouin zone are in good agreement with the experimental data, suggesting that the influence of charge-transfer excitons on exciton dispersion of the analyzed organic solids is not as large as proposed. In reciprocal space directions where Davydov splitting is observed we employ the upgraded version of Hamiltonian used in Materials 11, 2219 (2018).

关键词： aromatic hydrocarbons exciton dispersion Heisenberg model Davydov splitting

Carbon isotopic compositions of mono-, di-, tri-aromatics provide insights into the source of sulfur-rich crude oils in the Huanghekou Depression, Bohai Bay Basin

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Petroleum Science 2023年第2期20卷 753-768页

作者： Cong-Kai Niu Du-Jie Hou Xiong Cheng Xu Han School of Energy Resources China University of GeosciencesBeijing100083China Key Laboratory of Marine Reservoir Evolution and Hydrocarbon Accumulation Mechanism Ministry of EducationChina University of GeosciencesBeijing100083China

The stable carbon isotope compositions (δ13C) of individual aromatic hydrocarbons have been analyzed in sulfur-rich and sulfur-lean crude oils from the Huanghekou Depression, Bohai Bay Basin. The δ13C values of individual aromatic hydrocarbons, including alkylbenzenes, alkylnaphthalenes, alkylphenanthrenes, alkylfluorenes and alkyldibenzothiophenes, are reported. The main aims are to find out the origin of these oils and their relationship to paleoclimate. The distribution of aromatic hydrocarbons and maturity parameters show the oils all stay in the low-mature to mature stage. Meanwhile, aromatic hydrocarbons are mainly derived from the diagenetic/catagenetic origin. The δ13C values for 1,2,4-trimethylbenzene (−30.7‰ to −28.8‰) and 1,2,3,4-tetramethylbenzene (−32.4‰ to −26.3‰) indicate the algae-derived organic matter for alkylbenzenes. Some isomers, such as 1,7-+1,3-+1,6-dimethylnaphthalene, 1,2,5-trimethylnaphthalene, 1,2,5,6-+1,2,3,5-tetramethylnaphthalene, 1,10-+1,3-+3,10-+3,9-dimethylphenanthrenes, 1,6-+2,9-+2,5-dimethylphenanthrenes and 4,9-+4,10-+1,9- dimethylphenanthrenes show isotopic depletion (−34.9‰ to −25.2‰), indicating the major contribution of algae for these compounds. Meanwhile, isotopically depleted (−33.6‰ to −26.7‰) alkyldibenzothiophenes represent the algae input. δ13C values for mainly algae-derived naphthalene to trimethylnaphthalenes of sulfur-rich oils are more enriched than those of sulfur-lean oil, with the most significant difference of 4.4‰, indicating that the aridity of the environment and stratified water column result in the enrichment in 13C.

关键词： Carbon isotopes aromatic hydrocarbons Sulfur-rich oils Huanghekou depression Bohai bay basin

Plastic upgrading via catalytic pyrolysis with combined metal-modified gallium-based HZSM-5 and MCM-41

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Frontiers of Chemical Science and Engineering 2024年第11期18卷 179-191页

作者： Huaping Lin Likai Zhu Ye Liu Vasilevich Sergey Vladimirovich Bilainu Oboirien Yefeng Zhou National&Local United Engineering Research Centre for Chemical Process Simulation and Intensification College of Chemical EngineeringXiangtan UniversityXiangtan 411105China Institute of Power Engineering National Academy of Sciences of BelarusMinsk 220072Belarus Department of Chemical Engineering University of JohannesburgJohannesburg 17011South Africa

Currently,the conversion of waste plastics into high-value products via catalytic pyrolysis enables the advancement of plastics’open-loop ***,enhancing selectivity remains a critical *** study introduces a novel approach to catalytic pyrolysis,utilizing a combination of MCM-41 and modified gallium-based HZSM-5 catalysts,to achieve exceptional selectivity for aromatic liquid-phase products from linear low-density ***,to enhance the probability of dehydroaromatization optimization,the type and proportion of metal active sites within the HZSM-5 catalyst are fine-tuned,which would establish equilibrium with acid sites,resulting in a remarkable 15.72%increase in the selectivity of aromatic ***,to enhance the accessibility of volatiles to active sites,mesoporous MCM-41 with cracking capabilities is *** doping ratio of MCM-41 is meticulously controlled to facilitate the diffusion of cracked volatiles to the active centers of modified gallium-based HZSM-5,enabling efficient reforming *** findings demonstrate that MCM-41 significantly enhances the dehydroaromatization activity of the modified gallium-based HZSM-5 *** the influence of MCM-41:Zr_(2)Ga_(3)/HZSM-5=1:2 catalyst,the selectivity for aromatic hydrocarbons reaches an impressive 93.11%,with a notable 60.01%selectivity for benzene,toluene,ethylbenzene,and ***,this study proposes a plausible pathway for the generation of high-value aromatic hydrocarbons using the combined catalyst.

关键词： polyethylene pyrolysis aromatic hydrocarbons bimetal catalyst HZSM-5 MCM-41

Geochemical Characterizations of Source and Depositional Environment of hydrocarbons in the Lake Albert Rift Basin

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Acta Geologica Sinica(English Edition) 2022年第1期96卷 261-272页

作者： YU Yixin PENG Wenxu SHI Shengbao SUN Hefeng LU Man SHANG Peng Delores ROBINSON LU Yuehan State Key Laboratory of Petroleum Resources and Prospecting China University of PetroleumBeijing 102249China College of Geosciences China University of PetroleumBeijing 102249China CNOOC Uganda Limited Beijing 100010China Department of Geological Sciences University of AlabamaTuscaloosa AL 35487USA

Despite the upsurge in hydrocarbon exploration in the Lake Albert Rift Basin(LARB)over the past three decades,systematic characterization of hydrocarbon compositions remains lacking,leading to uncertainties in source rock and oil generation *** characterized crude oil compositions and oil sand samples in the northern and southern subbasins of *** relative abundance of normal and branched linear alkanes,hopanes,steranes,and aromatic hydrocarbon suggest that northern and southern hydrocarbons were deposited in anoxic to suboxic lacustrine environments and share similar biological source compositions(i.e.,a mixture of plants and aquatic algae and bacteria).Relative to southern samples,northern samples show more negative δ^(13)C values for oils,saturates and aromatics,indicating longer migration paths,and exhibit higher MPI-1,DNR-1 and 4-/1-MDBT ratios,indicating higher *** the two possible sets of source rocks(upper Miocene and Jurassic strata),the positive δ^(13)C values of saturated hydrocarbons(average=-20.5‰)suggest that the upper Miocene lacustrine shale is the most likely *** index(<5% in our samples)does not exclude either source rock possibility,and C_(28)/C_(29) regular sterane(average=0.63)may be biased by high terrestrial inputs in a lacustrine ***,our data show that northern and southern oils originate from the same source rocks but different oil *** the similar geochemical characteristics of southern and northern oils,previous exploration successes in the northern subbasin likely suggest similar potential in the southern sector,while other elements influencing exploration success must be also evaluated.

关键词： saturated hydrocarbons aromatic hydrocarbons stable carbon isotope source rock maturity Lake Albert Rift Basin