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Understanding the Materials Genome from the Perspective of Computational Thermodynamics and Kinetics

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Journal of the Chinese Ceramic Society 2014年第1期1卷 36-41页

作者： LU Xiaogang ZHU Naqiong LIU Wei JIN Zhanpeng School of Materials Science and Engineering Shanghai University School of Materials Science and Engineering Central South University

A combination of calculations, experiments and databases is intrinsically realized in the methods of computational thermodynamics and kinetics. Together with the dedicated databases assessed from the experimental data, the meso-scale computational thermodynamics and kinetics can be integrated with micro- and macro-scale simulations to establish an integrated platform to accelerate the materials development and deployment. It is valuable and beneficial to understand the concept of materials genome from the perspective of computational thermodynamics and kinetics.

关键词： Materials Genome Initiative computational thermodynamics computational kinetics first-principles calculations database Integrated Computa-tional Materials Engineering

One-pot aqueous-phase synthesis of quinoxalines through oxidative cyclization of deoxybenzoins with 1,2-phenylenediamines catalyzed by a zwtterionic Cu(Ⅱ)/calix[4]arene complex

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Chinese Chemical Letters 2017年第5期28卷 1087-1092页

作者： Jun Gao Zhi-Gang Ren Jian-Ping Lang College of Chemistry Chemical Engineering and Materials ScienceSoochow University State Key Laboratory of Organometallic Chemistry Shanghai Institute of Organic ChemistryChinese Academy of Sciences

A green protocol for the synthesis of quinoxalines has been developed from catalytic oxidative cyclization of deoxybenzoins with 1,2-phenylenediamines in *** optimal conditions are involved in the use of a water-soluble mononuclear copper（Ⅱ） complex of a zwitterionic calix[4]arene[Cu（Ⅱ）LCH2O）]I2（1,H4L=[5,ll,17,23-tetrakis（trimethylammonium）-25,26,27,28-tetrahydroxycalix[4]arene]） as a catalyst in alkali solution after refluxing for 15 h in *** target quinoxaline and its derivatives were obtained in good yields（up to 88%）.The procedure described in this paper is simple,practical and environmentally benign.

关键词： Aqueous-phase synthesis Quinoxaline Calixarene Cu catalyst Oxidative cyclization

Structural Constraints on Legal Change:Chinese Lawyers in the Interaction between the State,the Market and Society

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Social Sciences in China 2013年第1期34卷 58-77页

作者：李学尧程金华 Pan Jiabin KoGuan Law School Shanghai Jiao Tong University School of International Finance and Law East China University of Political Science and Law

Studies on the sources of change in the Chinese legal system are usually based on the statist epistemology, i.e. the will of the state directs and even determines all aspects of change in the legal system. Although this epistemology can partially explain the re-creation of the Chinese legal system during the earlier period of reform and opening up, it fails to provide a comprehensive picture of the present complex situation. Taking as an example the changes in the Chinese legal profession during reform and opening up, this study employs quantitative data and empirical methods to explore the multiple dynamic impacts of the state, the market and society on the Chinese legal system. The study also proposes a theoretical framework of ＂structural constraints＂ on legal change. Since reform and opening up, the Chinese legal system has undergone a transition from state dominance to multi-agent interactions between the state, the market, society, and the legal system itself.

关键词： legal change legal profession statism market transition structural constraints

Low temperature surface oxygen activation in crystalline MnO_(2) triggered by lattice confined Pd single atoms

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Journal of Energy Chemistry 2021年第11期30卷 136-144,I0003页

作者： Xuemei Liao Yonghui Zhao Changwen Liu Xiaopeng Li Yu Sund Kenichi Kato Miho Yamauchi Zheng Jiang College of Food and Biological Engineering Xihua UniversityChengdu 610039SichuanChina CAS Key Laboratory of Low-Carbon Conversion Science and Engineering Shanghai Advanced Research Institute(SARI)Chinese Academy of Sciences(CAS)No.100Haike RoadPudong New DistrictShanghai 201210China State Key Laboratory for Modification of Chemical Fibers and Polymer Materials College of Materials Science and EngineeringDonghua UniversityNo.2999 North Renmin RoadSongjiang DistrictShanghai 201620China Institute for the Advancement of Higher Education Hokkaido UniversitySapporo 060-0817Japan Department of Chemistry Faculty of ScienceHokkaido UniversityN10W8Kita-kuSapporoHokkaido 060-0810Japan RIKEN SPring-8 Center1-1-1 KoutoSayo-choSayo-gunHyogo 679-5148Japan International Institute for Carbon-Neutral Energy Research(WPI-I2CNER) Kyushu UniversityMotooka 744Nishi-kuFukuoka 819-0395Japan Advanced Institute for Materials Research(AIMR) Tohoku University2-1-1 KatahiraAoba-kuSendai 980-8577Japan shanghai Synchrotron Radiation Facility Zhangjiang LabShanghai Advanced Research Institute(SARI)Chinese Academy of Sciences(CAS)No.239 Zhangheng RoadPudong New DistrictShanghai 201203China shanghai Institute of Applied Physics Chinese Academy of ScienceNo.2019 Jia Luo RoadJiading DistrictShanghai 201800China

Tuning the coordination environment is the research axis of single atom catalysts (SACs). SACs are commonly stabilized by various defects from support. Here, we report a lattice confined Pd SAC using MnO_(2) as support. Compared with the Pd clusters anchored on the surface, the lattice confined Pd single atoms allows spontaneous exaction of surrounding lattice oxygen at room temperature when employed in CO oxidation. The MnO_(2) supported Pd SAC exhibited a high turnover frequency of 0.203 s^(−1) at low reaction temperature, which is higher than that of recently reported Pd SACs. Theoretical calculations also confirmed the confined monatomic Pd activate lattice oxygen with an ultralow energy barrier. Our results illustrate that the unique coordination environment of single atom provided by lattice confinement is promising to boost the activity of SACs.

关键词： Single atom catalysts(SACs) Lattice confinement Oxygen activation Manganese oxide nanofiber

Progress in Ti_(3)O_(5):Synthesis,properties and applications

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Transactions of Nonferrous Metals Society of China 2021年第11期31卷 3310-3327页

作者： Peng-fei ZHAO Guang-shi LI Wen-li LI Peng CHENG Zhong-ya PANG Xiao-lu XIONG Xing-li ZOU Qian XU Xiong-gang LU School of Materials Science and Engineering Shanghai UniversityShanghai 200444China State Key Laboratory of Advanced Special Steel&shanghai Key Laboratory of Advanced Ferrometallurgy Shanghai UniversityShanghai 200444China School of Materials Science Shanghai Dianji UniversityShanghai 201306China

The crystal structure,physical,chemical and phase transition properties of trititanium pentoxide(Ti_(3)O_5)have aroused a broad range of research effort since the *** crystalline forms(α,β,γ,δandλ)of Ti_(3)O_5 exhibit various ***,reversible phase transitions betweenλ-andβ-Ti_(3)O_5 have been attracting increasing research interest,which brings new potential applications of Ti_(3)O_5 materials in the field of energy and data *** recently,Ti_(3)O_5 materials have shown excellent performance in trace detection,microwave absorption and virus adsorption,which has expanded its application ***,the essential properties of different crystal forms of Ti_(3)O_5 are described in *** intensive overview of Ti_(3)O_5 preparation methods and applications is comprehensively summarized.

关键词： Ti_(3)O_(5) phase transition pressure induction data storage catalyst support