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Self-Supervised Graph Neural Networks for Accurate Prediction of Néel Temperature

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Chinese Physics Letters 2022年第6期39卷 5-11页

作者： Jian-Gang Kong qing-xu li Jian li Yu liu Jia-Ji Zhu School of Science Chongqing University of Posts and TelecommunicationsChongqing 400065China Institute for Advanced Sciences Chongqing University of Posts and TelecommunicationsChongqing 400065China Southwest Center for Theoretical Physics Chongqing UniversityChongqing 401331China Inspur Electronic Information Industry Co. LtdBeijing 100085China

Antiferromagnetic materials are exciting quantum materials with rich physics and great potential for *** the other hand, an accurate and efficient theoretical method is highly demanded for determining critical transition temperatures, Néel temperatures, of antiferromagnetic materials. The powerful graph neural networks(GNNs) that succeed in predicting material properties lose their advantage in predicting magnetic properties due to the small dataset of magnetic materials, while conventional machine learning models heavily depend on the quality of material descriptors. We propose a new strategy to extract high-level material representations by utilizing self-supervised training of GNNs on large-scale unlabeled datasets. According to the dimensional reduction analysis, we find that the learned knowledge about elements and magnetism transfers to the generated atomic vector representations. Compared with popular manually constructed descriptors and crystal graph convolutional neural networks, self-supervised material representations can help us to obtain a more accurate and efficient model for Néel temperatures, and the trained model can successfully predict high Néel temperature antiferromagnetic materials. Our self-supervised GNN may serve as a universal pre-training framework for various material properties.

关键词： utilizing networks neural

Lateral growth rate of δ phase during solidification of Fe-0.15wt%C-0.8wt%Mn steel

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International Journal of Minerals,Metallurgy and Materials 2012年第4期19卷 312-316页

作者： Guo-wei Chang Shu-ying Chen qing-chun li xu-dong Yue Guang-can Jin School of Materials Science and Engineering Liaoning University of Technology Jinzhou 121001 China

Taking Fe-0.15wt%C-0.8wt%Mn steel as the research object, in situ observations of the 8 phase growth process during solidifica- tion were conducted by using a high-temperature confocal scanning laser microscope （HTCSLM）. The effects of the solid/liquid （S/L） inter- face＇s shape, temperature, and curvature radius on the lateral growth rate of 6 phase were investigated in detail, and the relational expression among the lateral growth rate of 5 phase, temperature, and curvature radius of column-shaped ~ phase was deduced for the carbon steel dur- ing solidificatiorL The results indicate the growth rate of the concave-shaped S/L interface is larger than that of the convex-shaped S/L inter- face during the beginning growth of ~ phase, but these two kinds of growth rates gradually approach with proceeding in solidification. The calculated lateral growth rate of 6 phase is consistent with the experimental result at a cooling rate of 0.045℃/s.

关键词： carbon steel solidification ferrite growth rate interfaces

Detection and Characterization of Non-covalent Complex between Lappaconitine and β-Cyclodextrin by Electrospray Ionization Tandem Mass Spectrometry

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Chinese Chemical Letters 2006年第1期17卷 65-68页

作者： qing xuan xu li li Hao YUE Zhi Qiang liU Ming Quart GUO Shu Ying liU Laboratory of New Drug Research and Mass Spectrometry Changchun Institute of Applied Chemistry Chinese Academy of Sciences Changchun 130022

The non-covalent complexes between lappaconitine （LA） and β-cyclodextrin （β-CD） have been detected and characterized by electrospray ionization combined with ion trap tandem mass spectrometry （ESI-MSn）. The experimental results showed that only 1：1 non-covalent complex can be formed in different starting molar ratios of LA to β-CD. Furthermore, the diagnostic fragmentation of the β-CD-LA complex, with a significant contribution of covalent fragmentation of LA leaving the N-acetyl anthranoyl （AN） moiety inserted to β-CD, provided the convincing evidence for the formation of non-covalent complex between LA and β-CD and the cite of LA molecule included to cavity of β-CD assigned to AN residue.

关键词： Lappaconitine β-cyclodextrin non-covalent complex ESI-MS CID.

RKKY interaction in helical higher-order topological insulators

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Chinese Physics B 2024年第7期33卷 587-593页

作者：金莎李健李清旭朱家骥 School of Science Chongqing University of Posts and TelecommunicationsChongqing 400065China Institute for Advanced Sciences Chongqing University of Posts and TelecommunicationsChongqing 400065China Southwest Center for Theoretical Physics Chongqing UniversityChongqing 401331Chin

We theoretically investigate the Ruderman–Kittel–Kasuya–Yosida(RKKY) interaction in helical higher-order topological insulators(HOTIs), revealing distinct behaviors mediated by hinge and Dirac-type bulk carriers. Our findings show that hinge-mediated interactions consist of Heisenberg, Ising, and Dzyaloshinskii–Moriya(DM) terms, exhibiting a decay with impurity spacing z and oscillations with Fermi energy εF. These interactions demonstrate ferromagnetic behaviors for the Heisenberg and Ising terms and alternating behavior for the DM term. In contrast, bulk-mediated interactions include Heisenberg, twisted Ising, and DM terms, with a conventional cubic oscillating decay. This study highlights the nuanced interplay between hinge and bulk RKKY interactions in HOTIs, offering insights into designs of next-generation quantum devices based on HOTIs.

关键词： magnetic impurity interactions magnetic ordering spintronics topological phases

Structure and Orientation of 1-(Hydroxyl)-5-(dodecyloxy)-naphthalene LB Films by Polarized Fluorescence Spectroscopy

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Chemical Research in Chinese Universities 1998年第4期14卷 47-50页

作者： li Xiao ling, ZHAO Bing WU Yu qing, xu Wei qing, li Guo wen and WU Ying (Key Laboratory for Supramolecular Structure and Spectroscopy, Jilin University, Changchun, 130023) BAI Fang (Shenyang Rust Proof Packaging Material Company, Shenyang, 1100 Jilin Univ Key Lab Supramol Struct & Spect Changchun 130023 Peoples R China Shenyang Rust Proof Packaging Mat Co Shenyang 110032 Peoples R China Jiamusi Univ Med Acad Jiamusi 154002 Peoples R China

ＩｎｔｒｏｄｕｃｔｉｏｎＩｎｒｅｃｅｎｔｙｅａｒｓ，Ｌａｎｇｍｕｉｒ－Ｂｌｏｄｇｅｔ（ＬＢ）ｆｉｌｍｓｈａｖｅａｔｒａｃｔｅｄｍｕｃｈａｔｅｎｔｉｏｎｂｅｃａｕｓｅｏｆｔｈｅｉｒｐｏｓｉｂｉｌｉｔｉｅｓａｓｆｕｎｃｔ... 详细信息

ＩｎｔｒｏｄｕｃｔｉｏｎＩｎｒｅｃｅｎｔｙｅａｒｓ，Ｌａｎｇｍｕｉｒ－Ｂｌｏｄｇｅｔ（ＬＢ）ｆｉｌｍｓｈａｖｅａｔｒａｃｔｅｄｍｕｃｈａｔｅｎｔｉｏｎｂｅｃａｕｓｅｏｆｔｈｅｉｒｐｏｓｉｂｉｌｉｔｉｅｓａｓｆｕｎｃｔｉｏｎａｌｍｏｌｅｃｕｌａｒｄｅｖ...

关键词： Structure Orientation LB film Polarized fluorescence spectroscopy

Degradation Kinetics of Xylose and Glucose in Hydrolysate Containing Dilute Sulfuric Acid

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过程工程学报 2008年第6期8卷 1132-1137页

作者：亓伟张素平许庆利任铮伟颜涌捷 Research Center for Biomass Energy East China University of Science and Technology

In preparation of fuel alcohol from biomass as feedstock, hydrolysis with dilute acid as catalyst is one way to produce fermentable saccharide, xylose and glucose. However, the acid is also the catalyst in degradation of xylose and glucose and the yield of sacchride is dependent on the kinetic behaviors of saccharide. The degradation kinetics of xylose and glucose in the hydrolysate was investigated under the conventional process conditions of hydrogen ion concentration from 0.05 to 0.2 mol/L and temperature from 150 to 200 ℃ . With a numerical calculation method, the kinetic parameters were estimated, and the activation energy of xylose and glucose in the degradation reaction was obtained. The kinetic equations correlating the effect of hydrogen ion concentration on the rate constants of degradation reaction were established. Comparison between the calculated results from the equations and experimental ones proved that the established kinetic model could satisfactorily predict the degradation behavior of xylose and glucose in the acidic hydrolysate.

关键词：降解动力学木糖葡萄糖水解过程稀硫酸

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朱熹与康德道德哲学契合之探寻

道德与文明 2009年第1期 47-50页

作者：李锋徐庆利南开大学周恩来政府管理学院大连海事大学交通运输管理学院天津师范大学

朱熹与康德作为中西方最重要的哲学家,对道德的思考有着一定的相似性。他们都试图通过把握一个超验概念进而展开他们的道德哲学;认为道德法则在本质上是先验、普遍与绝对的;个人的幸福和欲望应从属于普遍的道德法则,主张道德自律;坚持... 详细信息

朱熹与康德作为中西方最重要的哲学家,对道德的思考有着一定的相似性。他们都试图通过把握一个超验概念进而展开他们的道德哲学;认为道德法则在本质上是先验、普遍与绝对的;个人的幸福和欲望应从属于普遍的道德法则,主张道德自律;坚持道义优先,拒绝对道德进行功利主义的理解。但是由于两种道德哲学的根本价值指向不同,结果也导致了两种理论的不同遭遇和命运。

关键词：朱熹康德道德哲学

枫香与杉木、马尾松混交林土壤有机质和腐殖质碳的研究

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福建林业科技 2007年第4期34卷 42-45页

作者：胥清利福建省顺昌埔上国有林场福建顺昌353205

对枫香与杉木、马尾松混交后土壤有机质碳和腐殖质碳的变化进行研究表明：枫香与杉木、马尾松混交后，增加了土壤的有机质碳和腐殖质碳的储量，0-20cm土层增加的幅度大于20-40cm土层。从腐殖质的组成来看，混交林土壤无论是胡敏酸、富... 详细信息

对枫香与杉木、马尾松混交后土壤有机质碳和腐殖质碳的变化进行研究表明：枫香与杉木、马尾松混交后，增加了土壤的有机质碳和腐殖质碳的储量，0-20cm土层增加的幅度大于20-40cm土层。从腐殖质的组成来看，混交林土壤无论是胡敏酸、富啡酸还是土壤腐殖化度都大于纯林，混交林土壤胡敏酸与富啡酸比值（HA／FA）也大于纯林。从而表明了混交林土壤腐殖物质的品质变佳，土壤熟化度增大，土壤供肥保肥的能力增强，土壤肥力得以提高。

关键词：枫香杉木马尾松混交林土壤有机质土壤腐殖物质

The Advances made in Micro Macromolecular Chemical Experiments

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The Advances made in Micro Macromolecular Chemical Experimen...