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Science china chemistry 2004年第6期47卷 466-479页

作者： SONG Huajie1,2. XIAO Heming1 & DONG Haishan2.1. Department of chemistry, Nanjing university of Science and Technology, Nanjing 2.0094, {2. 2. Institute of chemical Materials, {2. Academy of engineering Physics, Mianyang 62.900, {2. 1. Department of chemistry Nanjing University of Science and Technology 210094 Nanjing China 2. Institute of chemical Materials China Academy of Engineering Physics 621900 Mianyang China

The symmetry-adapted perturbation theory (SAPT) that has the ability in decompo- sition of the total interaction energy into physically meaningful components is used to provide a more fundamental understanding of intermolecular forces. This work was motivated by the diffi- culty of standard SAPT in computing the intermolecular interactions for large energetic dimer systems. SAPT based on Kohn-Sham orbitals (SAPT(DFT)) proves computationally efficient for these large systems, but has been shown to perform poorly for interaction energy components. The deficiencies of SAPT(DFT) result from wrong asymptotical behaviors of commonly used exchange-correlation potentials. To remove the deficiencies, two asymptotic corrections by means of van Leeuwen and Baerends (LB) model potential and Fermi-Amaldi (FA) type potential were applied into three small test systems comprising He2. HF2.and (N2.2.and a set of larger ni- tramide dimers at several separations. The results showed that when utilizing newly developed frequency-dependent density susceptibilities (FDDS) technique for computing dispersion energy, the FA asymptotic correction is very effective to circumvent these deficiencies in SAPT(DFT) and yields a good accuracy over the LB correction. The FA corrected SAPT(DFT) approach is capa- ble of correctly predicting all the quantitative trends in binding energies for all test cases and substantially reduces computational cost as compared with the standard SAPT calculations. The successful application of the approach to nitramide dimer demonstrates that it potentially pro- vides a good means to calculate accurately intermolecular forces in larger system such as en- ergetic systems.

关键词： intermolecular interaction, density functional theory (DFT), symmetry adapted perturbation theory (SAPT), asymptotic correction, frequency-dependent density susceptibilities (FDDS).

MORPHOLOGY AND PROPERTIES OF LINEAR LOW-DENSITY POLYETHYLENE HIGHLY LOADED WITH ALUMINUM HYDROXIDE

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Chinese Journal of Polymer Science 2002年第3期20卷 253-259页

作者： Gen-lin Wang Ping-kai Jiang Zi-kang Zhu Jie Yin school of chemistry and {2. engineering Shanghai Jiaotong university Shanghai 2.02.0 china Shanghai Jiao Tong Univ Sch Chem & Chem Engn Shanghai 200240 Peoples R China

An experimental study was carried out to investigate the effects of isopropoxy tri(dioctyl pyrophosphoryl) titanate coupling agent on the mechanical performance, rheological property and microstructures of polyethylene highly loaded with aluminum hydroxide (Al(OH)(3)) composite, It was found that the addition of coupling agent results in reduced tensile strength and increased percentage elongation of the filled systems. Silane crosslinkable polyethylene substituting for polyethylene as matrix improves the tensile strength of the composite, while the percentage elongation of the composite still remains at a desired level. Melt viscosity of the composite will be improved by addition of titanate coupling agent. Microstructures of the composites were also studied by means of the scanning electron microscopy (SEM) technique. SEM micrographs reveal that finer dispersion of Al(OH)(3) will be obtained upon treatment of titanate and a transition from brittle to tough fracture takes place before and after silane crosslinking structure is introduced into polyethylene highly filled with Al(OH)(3) composite.

关键词： polyethylene aluminum hydroxide organic titanate silane crosslink

Electronic structure and spin state regulation of vanadium nitride via a sulfur doping strategy toward flexible zinc-air batteries

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Journal of Energy chemistry 2024年第2期89卷 239-249,I0007页

作者： Daijie Deng Honghui Zhang Jianchun Wu Xing Tang Min Ling Sihua Dong Li Xu henan Li Huaming Li Institute for Energy Research Institute of Quantum and Sustainable TechnologySchool of Chemistry and Chemical EngineeringSchool of Materials Science and EngineeringJiangsu Province and Education Ministry Co-Sponsored Synergistic Innovation Center of Modern Agricultural EquipmentJiangsu UniversityZhenjiang 212013JiangsuChina Key Laboratory of Radio Frequency and Micro-Nano Electronics of Jiangsu Province Nanjing 210023JiangsuChina Zhenjiang Kangyuan Electrical Appliance Co. Ltd.Zhenjiang 212013JiangsuChina College of chemical and Biological engineering Zhejiang UniversityHangzhou 310027ZhejiangChina YTO Group Corporation Dongfanghong(henan)Agricultural Service Technology Co. Ltd.Luoyang 471033HenanChina

Owing to the distinctive structural characteristics,vanadium nitride(VN)is highly regarded as a catalyst for oxygen reduction reaction(ORR)in zinc-air batteries(ZABs).However,VN exhibits limited intrinsic ORR activity due to the weak adsorption ability to O-containing ***,the S-doped VN anchored on N,S-doped multi-dimensional carbon(S-VN/Co/NS-MC)was constructed using the solvothermal and in-situ doping *** sulfur atoms into VN species alters the electron spin state of vanadium in the S-VN/Co/NS-MC for regulating the adsorption energy of vanadium sites to oxygen *** introduced sulfur atoms polarize the V 3d_(z)^(2. electrons,shifting spin-down electrons closer to the Fermi level in the S-VN/Co/***,the introduction of sulfur atoms into VN species enhances the adsorption energy of vanadium sites for oxygen ****OOH dissociation transitions from being unspontaneous on the VN surface to a spontaneous state on the S-doped VN ***,the ORR barrier on the S-VN/Co/NS-MC surface is *** S-VN/Co/NS-MC demonstrates a higher half-wave potential and limiting current density compared to the VN/Co/*** S-VN/Co/NS-MC-based liquid ZABs display a power density of 195.7 m W cm^(-2.,a specific capacity of 815.7 m A h g^(-1),and a cycling stability exceeding 2.0 *** S-VN/Co/NS-MC-based flexible ZABs are successfully employed to charge both a smart watch and a mobile *** approach holds promise for advancing the commercial utilization of VN-based catalysts in ZABs.

关键词： S-doped VN Electronic structures Spin state regulation Oxygen reduction reaction Zinc-air batteries

Cycloaddition mechanism for the resin-OsO_4-catalyzed of styrene: A DFT study

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Science china chemistry 2008年第1期51卷 19-24页

作者： ZHANG XingHui1, WANG KeTai1 & FANG Ran2.1 College of chemical engineering, Gansu Unite {2., Lanzhou 730000, china 2.College of chemistry and chemical engineering, Sun Yat-sen {2., Guangzhou 5102.5, china College of chemical engineering Gansu Unite UniversityLanzhou 730000China College of chemistry and chemical {2. Sun Yat-sen UniversityGuangzhou 510275China

The postulated intermediates in the base-free and base-assisted addition of OsO4 to styrene have been investigated at the B3LYP/6-311G** level of the theory. N(CH3)2.Ph) was chosen as the base of the resin-OsO4. According to our model calculations the [2.3] addition was found to be favorable with an activation of 2.2. cycloaddition remain high (>155.00 kJ/mol). In addition, the electronic structure analysis of the molecules was carried out by na- ture bond orbital (NBO). The computational results were in reasonable agreement with experimental results.

关键词： cycloaddition resin-OsO4 density functional theory

Study on the cluster of floating dross before nucleating during hot-dipping process

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Science china chemistry 2005年第1期48卷 83-88页

作者： WEI Yunhe1, ZHANG Changqiao1, QIN Jingyu2.& LIU Chengbu1 1. school of chemistry and {2. engineering, Shandong university, Jinan 2.0100, china 2. The Key Laboratory of Liquid Structure and Heredity of Materials of Ministry of Education, Shandong university, Jinan 2.0061, china 1. school of chemistry and {2. engineering Shandong University 250100 Jinan China 2. The Key Laboratory of Liquid Structure and Heredity of Materials of Ministry of Education Shandong University 250061 Jinan China

During hot-dipping in molten Zn-55Al, the forming of “floating” dross is closely re- lated with the interaction between the Al and the Fe atoms. Utilizing the thita-thita X-ray diffraction and the Percus-Yevick hard sphere model, this paper investigates the structure of molten Al3Fe that is an approximant of partial melt in practical Zn-55Al alloy melt. It is found that in the melt there exist clusters that resemble the structure of intermetallic compound Al3Fe. The strong in- teraction between Al and Fe atoms is also indicated by the deficiency of the coordination number from 12.and the shrinkage of averaged atomic diameter. Based on such information, it is specu- lated that in the molten Zn-55Al, with the accumulation of Fe, Al3Fe-like clusters form with priority, then grow into dross. On the other hand, after deflating of the effective hard sphere diameter of pure Al atom and enlarging that of the pure Fe atom, the modified model can achieve reasonable fit to the experimental structure factor. Hard sphere modeling also gave a good estimation of the mass density 3.65 g/cm3 of liquid Al3Fe alloy at 1550℃. Compared with the density of 3.7 g/cm3 of Zn-55Al, the reason for dross floating is satisfactorily understood.

关键词： hot-dipping, dross, Al3Fe alloy, molten structure, P-Y model.

Synthesis and Properties of the Polymeric Surfactant Based on Maleamic Acid and Styrene

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Journal of Wuhan university of Technology(Materials Science) 2011年第1期26卷 79-82页

作者：杨永清 Department of Applied chemistry School of Science Northwestern Polytechnical University

An alternative polymeric surfactant P（M3/St） was synthesized by solution polymerization of maleamic acid as hydrophilic monomer and styrene as hydrophobic monomer. Some factors that affect the yield and properties of the polymeric surfactant were investigated systemically. The surface tension of the polymeric surfactant reaches 37-38 mN/m. It is proved that the polymeric surfactant shows very good surface activity and emulsifying ability. The TG analysis shows that the temperature of the thermal degradation can reach 314.4 ℃. It will be used as a new type of polymeric surfactant.

关键词： maleamic acid polymeric surfactant surface activity emulsifying ability thermal resistance

Polymer-assisted nanoparticulate contrast-enhancing materials

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Science china chemistry 2010年第3期53卷 479-486页

作者： DING Yin1,3,HU Yong2.WU Wei1 & JIANG XiQun1 1Laboratory of Mesoscopic chemistry and Department of Polymer Science and engineering,College of chemistry & chemical engineering,Nanjing university,Nanjing 2.0093,china 2.ational Laboratory of Solid State Microstructure,Department of Material Science and engineering,Nanjing university,Nanjing 2.0093,china 3Key Laboratory of Analytical chemistry for Life Science,Ministry of Education,school of chemistry and chemical engineering,Nanjing university,Nanjing 2.0093,china 1. Laboratory of Mesoscopic chemistry and Department of Polymer Science and engineering College of Chemistry & Chemical Engineering Nanjing University Nanjing 210093 China3. Key Laboratory of Analytical Chemistry for Life Science Ministry of Education School of Chemistry and Chemical Engineering Nanjing University Nanjing 210093 China2. National Laboratory of Solid State Microstructure Department of Material Science and Engineering Nanjing University Nanjing 210093 China

The application of nanotechnology in medicine research has significant potential in modern biomedical research,disease diagnosis and *** fluorophore-based detection techniques have been widely used as imaging and signal transduction tools for the detection of trace levels of *** photosensitivity of the fluorophores,however,limits their application in such complex environments as living bio-systems where degradation or photobleaching *** nanoparticles have unique and stable optical,electrical,magnetic and catalytic properties because of their various shapes,sizes and *** potential of the nanoparticles as novel imaging agents has been studied as a possible solution to this *** modification of inorganic nanoparticles could enhance their biostability in physiological conditions and ability of targeting bioactive molecules.

关键词： contrast agent cell image gold nanoparticles iron oxide nanoparticles carbon nanotubes polymeric-inorganic hybrid nanoparticles

Dual-functional POM@IL complex modulate hole transport layer properties and interfacial charge dynamics for highly efficient and stable perovskite solar cells

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Chinese chemical Letters 2024年第7期35卷 461-464页

作者： Boyuan Hu Jian Zhang Yulin Yang Yayu Dong Jiaqi Wang Wei Wang kaifeng Lin Debin Xia MIIT Key Laboratory of Critical Materials Technology for New Energy Conversion and Storage School of Chemistry and Chemical EngineeringHarbin Institute of TechnologyHarbin 150001China

The severe interfacial charge recombination as well as the stability issues brought by the Li-TFSI still hinder the commercialization of high-performance perovskite solar cells(PSCs).Here,a polyoxometalates(POMs)-based complex,POM@ionic liquid(IL),is synthesized and applied as an effective additive that simultaneously enhances the performance and stability of *** interactions between POM@IL complex and Li-TFSI inhibit the aggregation of *** synergistic oxidation of POM@IL complex and Li-TFSI towards 2.2.7,7-tetrakis[N,N-di(4-methoxyphenyl)amino]-9,9'-spirobifluorene(Spiro-OMeTAD)effectively enhances the electrical properties of hole transport layer film and the photovoltaic performances of *** champion device modified with the POM@IL complex yields an excellent power conversion efficiency(PCE)of 2..73%.Moreover,the incorporation of POM@IL improves the humidity stability of *** storing under high humidity conditions(2.℃,60%RH)for 12.0 h,the POM@IL modified device retained a remarkable 81.2.of its initial *** work provides new insight into constructing POMs-based materials for high-performance photovoltaic devices.

关键词： Polyoxometalates Ionic liquid Perovskite solar cells Energy alignment Humidity stability

MCM-41 Prepared with Ionic Liquid and Cethytrimethylammonium Bromide as Co-templates

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Journal of Wuhan university of Technology(Materials Science) 2009年第1期24卷 25-29页

作者：张光旭 school of chemical {2. Wuhan University of Technology College of chemistry and Molecular sciences Wuhan University

The mesoporous molecular sieves MCM-41 were prepared using room tempera-ture ionic liquid （RTIL） synthesized in laboratory and cethytrimethylammonium bromide （CTAB） as compound templates for the first time. They were prepared under low aging temperature and short aging time. Via characterizing by XRD and nitrogen adsorption instrument, MCM-41 synthesized by this new method exhibited good crystal structure and narrow pore distribution. The following pre-paratory conditions was optimal： the molar ratio of RTIL to CTAB was 1.0∶1.0, aging at 80 ℃, for 40 h and calcined at 540 ℃. It is found that the acidified MCM-41 improves its activity as catalyst over the unmodified ones.

关键词： mesoporous molecular sieve hydrothermal crystallization co-templates ionicliquid MCM-41