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Triarylamines with branched multi-pyridine groups： modulation of emission properties by structural variation, solvents,and tris(pentafluorophenyl)borane

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Science China Chemistry 2018年第5期61卷 545-556页

作者： Rui Li Zhong-Liang Gong jian-hong tang Meng-Jia Sun jiang-Yang Shao Yu-Wu Zhong jiannian Yao CAS Key Laboratory of Photochemistry CAS Research/Education Center for Excellence in Molecular Sciences Institute of Chemistry Chinese Academy of Sciences Beijing 100190 China University of Chinese Academy of Sciences Beijing 100049 China

Six triarylamine derivatives 1–6 with branched multi-pyridine substituents were prepared and characterized. These compounds are distinguished by the substituent on one of the phenyl group with NO2 for 1, CN for 2, Cl for 3, p-C6 H4 OMe for 4, OMe for 5,and NMe2 for 6, respectively. As revealed by single crystal X-ray analysis, these substituents play an important role in determining the configuration of the triarylamine framework and the crystal packing of 1–6. The emission properties of these compounds were examined in different solvents(toluene, CH2 Cl2, acetone, tetrahydrofuran(THF), and N,N-dimethylformamide(DMF)) and in solid states. Distinct dual emissions from the localized emissive state and the intramolecular charge transfer state were observed for compound 5 in CH2 Cl2. Compounds 1 and 6 show apparent aggregated enhanced emissions in acetone/H2 *** emission properties of these compounds were further modulated by the addition of tris(pentafluorophenyl)borane. In addition, density functional theory(DFT) and time-dependent DFT(TDDFT) calculations have been performed on the ground and singlet excited states to complement the experimental findings.

关键词： triarylamines luminescence charge-transfer pyridines donor-acceptor

Indication to distinguish the burst region of coal gas from seismic data

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Journal of Coal Science & Engineering(China) 2009年第3期15卷 243-247页

作者： CHENG jian-yuan tang hong-wei XU Lin LI Yan-fang Xi＇an Research Institute China Coal Research Institute Xi＇an 710054 China

The velocity of an over-burst coal seam based on laboratory test results. This seam is about 1/3 compared to a normal coal can be considered as a basis to confirm the area of coal and gas burst by seismic exploration technique. Similarly, the simulation result of the theoretical seismic model shows that there is obvious distinction between over-burst coal and normal coal based on the coal reflection＇s travel-time, energy and frequency. The results from the actual seismic data acquired in the coal and gas over-burst cases is consistent with that of the laboratory and seismic modeling; that is, in the coal and gas burst region, seismic reflection travel time is delayed, seismic amplitude is weakened and seismic frequency is reduced. Therefore, it can be concluded that seismic exploration tech- nique is promising for use in distinguishing coal and gas over-burst regions based on the variation of seismic reflection travel time, amplitude and frequency.

关键词： coal and gas over-burst region seismic data characteristic identification

Concerted Steric and Electronic Strategy in Thermostable Salicylaldiminato Nickel Catalysts for Ethylene(Co)polymerization

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Chinese Journal of Polymer Science 2024年第8期42卷 1085-1092页

作者： hong-Yu Ji hong-Liang Mu Chun-Feng tang Yu-Xing Zhang Yue Chi Zhong-Bao jian Key Laboratory of Advanced Structural Materials Ministry of EducationSchool of Materials Science and EngineeringChangchun University of TechnologyChangchun 130012China State Key Laboratory of Polymer Physics and Chemistry Changchun Institute of Applied ChemistryChinese Academy of SciencesChangchun 130022China

Olefin polymerization is one of the most im portant chemical reactions in *** work presents a strategy that emphasizes the synergistic meta/poro-steric hindrance of N-aryl groups and electronic effects in newly synthesized neutral salicylaldiminato nickel *** nickel(Ⅱ)catalysts exhibit exceptional thermostability,ranging from 30℃to 130℃,demonstrating enhanced catalytic activities and broadly regulated polyethylene molecular weights(3-341 kg·mol^(-1))and controlled polymer branch density(2-102 brs/1000C).The preferred catalyst Ni3 with concerted steric and electronic effects enables the production of solid-state semi-crystalline polyethylene materials at temperatures below 90℃.Notably,Ni3 exhibits an impressive tolerance of 110℃and can withstand even the challenging polymerization temperature of 130℃,leading to the production of polyethylene wax and ***,functionalized polyethylene is produced.

关键词： Polyolefin Salicylaldiminato ligand Nickel catalyst Oil Wax

Programmable repulsive potential for tight-binding from Chen-Möbius inversion theorem

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Science China(Physics,Mechanics & Astronomy) 2024年第1期67卷 71-83页

作者： jian-Gao Li Jin-Kun tang hong-Quan Song Gotthard Seifert Dong-Bo Zhang College of Nuclear Science and Technology Beijing Normal UniversityBeijing 100875China Department of Physics Beijing Normal UniversityBeijing 100875China College of Physics and Telecommunication Engineering Zhoukou Normal UniversityZhoukou 466001China Theoretische Chemie Technische Universität DresdenDresden D-01062Germany

An accurate total energy calculation is essential in materials *** date,many tight-binding(TB)approaches based on parameterized hopping can produce electronic structures comparable to those obtained using first-principles ***,TB approaches still have limited applicability for determining material properties derived from the total *** is,the predictive power of the TB total energy is impaired by an inaccurate evaluation of the repulsive *** complexity associated with the parametrization of TB repulsive potentials is the weak link in this *** this study,we propose a new method for obtaining the pairwise TB repulsive potential for crystalline materials by employing the Chen-Möbius inversion *** show that the TB-based phonon dispersions,calculated using the resulting repulsive potential,compare well with those obtained by first-principles calculations for various systems,including covalent and ionic bulk materials and twodimensional *** present approach only requires the first-principles total energy and TB electronic band energy as input and does not involve any *** striking feature enables us to generate repulsive potentials programmatically.

关键词： tight binding first-principles calculation total energy repulsive potential phonon dispersion

Hydrodynamic characteristics and particle tracking of 90° lateral intakes at an inclined river slope

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Water Science and Engineering 2024年第2期17卷 197-208页

作者： Wei He Si-yuan Feng jian Zhang hong-wu tang Yang Xiao Sheng Chen Chun-sheng Liu College of Water Conservancy and Hydropower Engineering Hohai UniversityNanjing 210098China State Key Laboratory of Hydrology Water Resources and Hydraulic Engineering Hohai UniversityNanjing 210098China Collaborative Innovation Center on Water Safety and Water Science Hohai UniversityNanjing 210098China

Lateral intakes are common in *** pump effciency and sediment deposition are determined by the local hydrodynamic characteristics and mainstream division *** hydraulic characteristics of lateral withdrawal from inclined river slopes at different intake elevations should be ***,the division width exhibits significant vertical non-uniformity at an inclined river slope,which should be ***,a three-dimensional(3-D)hydrodynamic and particle-tracking model was developed with the Open Source Field Operation and Manipulation(Open FOAM),and the model was validated with physical model tests for 90°lateral withdrawal from an inclined side *** flow fields,withdrawal sources,and division widths were investigated with different intake bottom elevations,withdrawal discharges,and main channel *** study showed that under inclined side bank conditions,water entered the intake at an oblique angle,causing significant 3-D spiral flows in the intake rather than two-dimensional closed recirculation.A lower withdrawal discharge,a lower bottom elevation of the intake,or a higher main channel velocity could further strengthen this *** average division width and turbulent kinetic energy were smaller under inclined side bank conditions than under vertical bank *** a low intake bottom elevation,a low withdrawal discharge,or a high main channel velocity,the sources of lateral withdrawal were in similar ranges near the local inclined bank in the vertical *** inclined slope conditions,sediment deposition near the intake entrance could be reduced,compared to that under vertical slope *** results provide hydrodynamic and sediment references for engineering designs for natural rivers with inclined terrains.

关键词： Lateral withdrawal Hydrodynamic characteristics Particle tracking Inclined river slope Bottom elevation of intake OpenFOAM

The Structure Entropy of Social Networks

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Journal of Systems Science & Complexity 2024年第3期37卷 1147-1162页

作者： LI Zhenpeng YAN Zhihua YANG jian tang Xijin School of Electronics and Information Engineering Taizhou UniversityLinhai 317000China Academy of Mathematics and Systems Science Chinese Academy of SciencesBeijing 100190China Yunnan Key Laboratory of Smart City in Cyberspace Security Yuxi Normal UniversityYuci 653100China University of Chinese Academy of Sciences Beijing 100039China

Micro triadic structure is an important motif and serves the building block of complex *** this paper,the authors define structure entropy for a social network and explain this concept by using the coded triads proposed by Davis and Leinhardt in *** proposed structure entropy serves as a new macro-evolution index to measure the network’s stability at a given *** analysis of real-world network structure entropy discloses rich information on the mechanism that yields given triadic motifs frequency *** paper illustrates the intrinsic link between the micro dyadic/triadic motifs and network structure ***,the authors find that the high proportion of reciprocity and transitivity results in the emergence of hierarchy,order,and cooperation of online social networks.

关键词： Dyadic and triadic motifs network structure entropy reciprocity and transitivity

Effect of cooling method on TiN precipitation behavior of high-titanium high-strength steel during solidification

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Journal of Iron and Steel Research International 2024年第7期31卷 1692-1703页

作者： Xue-jian Zhang Guang-wei Yang Yong Wan Yong-hong Wen Chuan-sheng tang Ming-qi Liu Li-jie Tian Key Laboratory of Metallurgical Emission Reduction and Resources Recycling Anhui University of TechnologyMa'anshan 243002AnhuiChina School of Metallurgical Engineering Anhui University of TechnologyMa'anshan 243002AnhuiChina Baosteel Central Research Institute Baoshan Iron and Steel Co.Ltd.Shanghai 201999China

Metallographic microscopy,scanning electron microscopy and TiN growth thermodynamic and kinetic equations were used to investigate the morphology,quantity,and size of TiN in the center of high-titanium high-strength steels under different solidification cooling *** results showed that TiN in the center of the experimental steels mainly existed in three forms:single,composite(Al2O3-TiN),and multi-particle *** began precipitating at around 1497℃(solidification fraction of 0.74).From the end of melting to solidification for 180 s,the cooling rates in the center of the experimental steels for furnace cooling,air cooling,refractory mold cooling,and cast iron mold cooling tended to stabilize at 0.17,0.93,1.65,and 2.15℃/s,*** size of TiN in the center of the experimental steel cooled using furnace cooling was mainly concentrated in the 5-15 pm *** contrast,the size of TiN in the center of the experimental steels cooled using air cooling,refractory mold cooling,and cast iron mold cooling were mainly concentrated in the 1-5 pm *** addition,their density of TiN in the center of the experimental steels is signif-icantly higher than that of the furnace-cooled experimental *** and kinetic precipitation models of TiN established predicted the growth size of TiN in a high-titanium high-strength steel when the solidification cooling rates are not below 0.93℃/s.

关键词： High-titanium steel Cooling method TiN Thermodynamics Kinetics

Steel-refractory reactions in lanthanum-,cerium-,and ytrium-added steels

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Journal of Iron and Steel Research International 2024年第6期31卷 1473-1485页

作者： jian Kang hong-po Wang Yu Wang College of Materials Science and Engineering Chongqing UniversityChongqing 400044China The State Key Laboratory of Mechanical Transmissions Chongqing UniversityChongqing 400044China

A systematic experimental study was conducted on the similarities and differences in the reactions between commonly used rare earth elements(REEs)and frequently used refractories in the steelmaking *** results indicate that the reaction behaviors of La,Ce,and Y with MgO,Al_(2)O_(3),and MgO·Al_(2)O_(3) crucibles differed *** consumption rates of La,Ce,and Y in the molten steel were in descending order of La>Ce>Y for smelting with all three kinds of *** the REEs reacted with the crucible,the contents of Mg and Al showed a trend of first increasing and then *** laboratory-scale smelting conditions,the reactions related to REEs were dominated by steel-crucible reactions,and the contact area between the unit mass of molten steel and refractory materials mainly determined the consumption rates of ***-and Ce-crucible reactions generated loose and porous reaction interfaces;however,Y-crucible reactions generated a dense Y_(2)O_(3) layer,dramatically suppressing the consumption rate of *** calculation indicated that the reactions between rare earth and different refractory materials were first-order *** crucible materials significantly affected the product type and morphology of the steel-crucible reaction interfaces,thereby influencing the consumption rate of *** reactions between REEs and refractories must be seriously considered,especially for small-scale smelting.

关键词： Rare earth Inclusion Refractory Thermodynamics Dynamics

Hydrocarbon gas huff-n-puff optimization of multiple horizontal wells with complex fracture networks in the M unconventional reservoir

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Petroleum Science 2024年第2期21卷 1018-1031页

作者： Hao-Chuan Zhang Yong tang You-Wei He Yong Qin jian-hong Luo Yu Sun Ning Wang De-Qiang Wang State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation Southwest Petroleum UniversityChengdu610500SichuanChina CNPC Research Institute of Petroleum Exploration&Development Beijing100083China Southwest Oil&Gas Field Company PetroChinaChengdu610051SichuanChina State Key Laboratory of Offshore Oil Exploitation CNOOC Research Institute Co.LtdBeijing100027China

The oil production of the multi-fractured horizontal wells(MFHWs) declines quickly in unconventional oil reservoirs due to the fast depletion of natural energy. Gas injection has been acknowledged as an effective method to improve oil recovery factor from unconventional oil reservoirs. Hydrocarbon gas huff-n-puff becomes preferable when the CO_(2) source is limited. However, the impact of complex fracture networks and well interference on the EOR performance of multiple MFHWs is still unclear. The optimal gas huff-n-puff parameters are significant for enhancing oil recovery. This work aims to optimize the hydrocarbon gas injection and production parameters for multiple MFHWs with complex fracture networks in unconventional oil reservoirs. Firstly, the numerical model based on unstructured grids is developed to characterize the complex fracture networks and capture the dynamic fracture ***, the PVT phase behavior simulation was carried out to provide the fluid model for numerical simulation. Thirdly, the optimal parameters for hydrocarbon gas huff-n-puff were obtained. Finally, the dominant factors of hydrocarbon gas huff-n-puff under complex fracture networks are obtained by fuzzy mathematical method. Results reveal that the current pressure of hydrocarbon gas injection can achieve miscible displacement. The optimal injection and production parameters are obtained by single-factor analysis to analyze the effect of individual parameter. Gas injection time is the dominant factor of hydrocarbon gas huff-n-puff in unconventional oil reservoirs with complex fracture networks. This work can offer engineers guidance for hydrocarbon gas huff-n-puff of multiple MFHWs considering the complex fracture networks.

关键词： Unconventional oil reservoir Complex fracture network Hydrocarbon gas huff-n-puff Parameter optimization Numerical simulation