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High-throughput computational screening of oxide double perovskites for optoelectronic and photocatalysis applications

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Journal of Energy Chemistry 2021年第6期30卷 351-358,I0009页

作者： Xiaowei Jiang wan-Jian Yin College of Energy Soochow Institute for Energy and Materials InnovationS(SIEMIS)Soochow UniversitySuzhou 215006JiangsuChina Key Laboratory of Advanced Carbon Materials and Wearable Energy Technologies of Jiangsu Province Soochow UniversitySuzhou 215006JiangsuChina Key Lab of Advanced Optical Manufacturing Technologies of Jiangsu Province&Key Lab of Modern Optical Technologies of Education Ministry of China Soochow UniversitySuzhou 215006JiangsuChina

Oxide double perovskites A2 B’B"O6 are a class of emerging materials in the fields of optoelectronics and *** to the chemical flexibilities of perovskite structures,there are multiple elemental combinations of cations A,B’,and B",which leading to tremendous *** this study,we comprehensively screened stable oxide double perovskite A2 B’B"O6 from a pool of 2,018 perovskite candidates using a high-throughput computational *** considering a tolerance factor(t)-octahedral factor(μ) phase diagram,138 candidates with Fm 3 m, P21/c,and R3 c phases were selected and systematically studied via first-principles calculations based on density functional *** screening procedure finally predicted the existence of 21 stable perovskites,and 14 among them have never been *** with existing experimental results demonstrates that the prediction accuracy for perovskite formability is approximately 90%.The predicted oxide double perovskites exhibit quasi-direct bandgaps ranging from 0 to 4.4 eV with a significantly small direct-indirect bandgap difference,balanced electron and hole effective masses,and strong optical *** newly predicted oxide double perovskites may enlarge the pool of material candidates for applications in optoelectronics and *** study provides a route for computational screening of novel perovskites for functional applications.

关键词： Oxide double perovskites First-principles calculations High-throughput Optoelectronics Photocatalysis

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Effect of alloying on the carrier dynamics in high-performance perovskite solar cells

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Journal of Energy Chemistry 2022年第5期31卷 267-274页

作者： Jing wang wan-Jian Yin College of Energy Soochow Institute for Energy and Materials InnovationS(SIEMIS)Soochow UniversitySuzhou 215006JiangsuChina Jiangsu Provincial Key Laboratory for Advanced Carbon Materials and Wearable Energy Technologies Soochow UniversitySuzhou 215006JiangsuChina Light Industry Institute of Electrochemical Power Sources Soochow UniversitySuzhou 215006JiangsuChina

High-efficiency solar cells often require light absorbers prepared from alloys, such as Cd Te_(1-x)Se_(x),CuIn_(x)Ga_(1-x)Se_(2), Cu_(2)ZnSnS_(4-x)Se_(x), and(Cs_(x)FA_(1-x))Pb(I_(1-y)Br_(y))_(3). However, how alloying affects solar cell performance is poorly understood, and determining common features associated with alloying is of significant interest. Herein, we studied the correlation between the A/X site compositional ratio and the photogenerated carrier dynamics using mixed halide perovskites(Cs_(x)FA_(1-x))Pb(I_(1-y)Br_(y))_(3)as *** molecular dynamics calculations demonstrated that charge carrier recombination is highly sensitive to the compositional ratio at the A/X-site. The enhanced lifetime is attributable to the suppression of atomic fluctuations, the weakening of electron-phonon coupling, and a reduction in the electrontransition probability between band edges. The optimal Br concentration was determined to be ~18%, in agreement with experimental observations. This study not only advances our understanding of why mixed perovskites usually exhibit superior experimental photoelectric properties, but also provides a route for optimizing the carrier lifetimes and efficiencies of perovskite solar cells.

关键词： Alloy Nonradiative recombination Mixed-element perovskites Perovskite solar cell

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2020 emerging investigator issue of Science China Chemistry

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Science China Chemistry 2020年第10期63卷 1331-1335页

作者： Li-Jun wan Institute of Chemistry Chinese Academy of SciencesBeijing 100190China University of Chinese Academy of Sciences Beijing 100049China

Emerging Investigator issue features the works conducted by young scientists in the earlier stage of their independent research career, with the potentials to influence the direction in chemistry and related fields. The contributors are selected from the recommendation of senior scientists as well as the editorial board members of Science China Chemistry.

关键词： editorial senior career

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Improving Targeted Multimodal Sentiment Classification with Semantic Description of Images

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Computers, Materials & Continua 2023年第6期75卷 5801-5815页

作者： Jieyu An wan Mohd Nazmee wan Zainon Zhang Hao School of Computer Sciences Universiti Sains MalaysiaPenang11800Malaysia

Targeted multimodal sentiment classification(TMSC)aims to identify the sentiment polarity of a target mentioned in a multimodal *** majority of current studies on this task focus on mapping the image and the text to a high-dimensional space in order to obtain and fuse implicit representations,ignoring the rich semantic information contained in the images and not taking into account the contribution of the visual modality in the multimodal fusion representation,which can potentially influence the results of TMSC *** paper proposes a general model for Improving Targeted Multimodal Sentiment Classification with Semantic Description of Images(ITMSC)as a way to tackle these issues and improve the accu-racy of multimodal sentiment ***,the ITMSC model can automatically adjust the contribution of images in the fusion representation through the exploitation of semantic descriptions of images and text similarity ***,we propose a target-based attention module to capture the target-text relevance,an image-based attention module to capture the image-text relevance,and a target-image matching module based on the former two modules to properly align the target with the image so that fine-grained semantic information can be *** experimental results demonstrate that our model achieves comparable performance with several state-of-the-art approaches on two multimodal sentiment *** findings indicate that incorporating semantic descriptions of images can enhance our understanding of multimodal content and lead to improved sentiment analysis performance.

关键词： Targeted sentiment analysis multimodal sentiment classification visual sentiment textual sentiment social media

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Geospatial characteristics of fire occurrences in southern hemispheric Africa and Madagascar during 2001-2020

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Journal of Forestry Research 2023年第2期34卷 553-563页

作者： Chuyan wan Shouraseni Sen Roy Department of Earth and Planetary Sciences Northwestern UniversityEvanstonILUSA Department of Geography and Sustainable Development University of MiamiCoral GablesFLUSA

For this study of long-term spatial patterns and trends of active fires in southern hemispheric Africa and on Madagascar from 2001 to 2020,active fire data from the MODIS FIRMS global fire data products were *** annual center of fire concentration tended to migrate toward the preserved rainforests and nature conservation areas in the Congo Basin and the mountain forests on the northeastern coast of *** frequency varied seasonally at both study *** used geo statistical analysis techniques,such as measures of dispersion and emerging hot spot analysis,to reveal long-term trends in spatial patterns of fire *** southern hemispheric Africa,the observed active fires tended to drift northward toward the Zambia-DRC border in the Congo *** northward migration progressed toward humid rainforests,which were better suited to sustaining repeated fire *** Madagascar,the observed active fires tended to migrate toward the east coast in protected mountain *** spatial patterns of long-term trends showed a concentration of fires in the tropical regions of southern hemispheric ***,smaller clusters of new hot spots were located over eastern South Africa,overlapping with undifferentiated *** Madagascar,both hot and cold spots were identified and were separated by the highland region in the center of the *** of the eastern island was characterized by cold spots that received less precipitation than did the rest of the *** presence of increasing hots spots in the densely vegetated areas highlights the urgent need for fire prevention and management in this region.

关键词： Emerging hot spots analysis FIRMS Forest fi res Madagascar MODIS Southern hemispheric Africa Wildfi res

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Interactive effect of minerals on complex ore flotation: A brief review

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International Journal of Minerals,Metallurgy and Materials 2020年第5期27卷 571-583页

作者： wan-zhong Yin Yuan Tang School of Resources and Civil Engineering Northeastern UniversityShenyang 110819China

Froth flotation is the most effective industrial method used to separate fine-grained minerals. The main problem of complex ore flotation is the negative effect of interactions among minerals in slurry, leading to variation in surface properties during separation. In this review,studies on the interactive effect among minerals on the flotation of iron ores, magnesite ores, and scheelite ores are summarized, and the main problems and mechanisms that diminish the separation efficiency of minerals are revealed in detail. Recent research progress on the flotation of these ores has confirmed that mineral aggregation, coating, and dissolution, as well as other factors caused by interacting behavior, explain the depressing effects of fine particles on mineral separation. Solvable methods for these effects are further discussed. Novel flotation processes and more selective reagents are critical for further investigations on various approaches to improve the beneficiation efficiency of these *** review aims to provide a good reference for conducting studies related to complex ore flotation.

关键词： interactive effect flotation iron ores magnesite ores scheelite ores

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2022 Emerging Investigator Issue of Science China Chemistry

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Science China Chemistry 2022年第11期65卷 2045-2050页

作者： Li-Jun wan Institute of Chemistry Chinese Academy of SciencesBeijing 100190China University of Chinese Academy of Sciences Beijing 100049China

It is always my pleasure to introduce and promote young scientists to the scientific *** this end,Science China Chemistry(SCC)organized special issues for emerging investigators,namely Emerging Investigator Issue[1,2].Starting from 2020,these issues published innovative research work from young scientists who are at an early stage of their independent research *** results in these papers have attracted widespread attention and all authors are highly evaluated by the editorial board.

关键词： Issue young innovative

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Synthesis and biological activity of 3,6-diaryl-7H-thiazolo[3,2-b][1,2,4]triazin-7-one derivatives as novel acetylcholinesterase inhibitors

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Science China Chemistry 2010年第11期53卷 2297-2303页

作者： wan David ChiCheong Department of Biochemistry Chinese University of Hong Kong

Acetylcholinesterase inhibitors played significant roles in treatment of Alzheimer's *** on the research foundation of our previous work and molecular modeling,twelve 3,6-diaryl-7H-thiazolo[3,2-b][1,2,4]triazin-7-one derivatives were synthesized and characterized by mass spectra,infrared spectra,NMR and elemental *** study of AChE inhibitory activity was carried out using the Ellman colorimetric assay with huperzine-A as the positive *** target compounds exhibited more than 40% inhibition at 10 μ*** target compounds showed good inhibition against *** preliminary structure-activity relationships were the halogen atoms at the phenyl ring at the C6 position,the hydroxy groups and the long side chains at the phenyl ring at the C3 position of the parent nucleus played significant roles in the AChE inhibitory activity of the target compounds.

关键词： acetylcholinesterase,inhibitor thiazole,1,2,4-triazine,heterocycle,synthesis,docking,MVD

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Mechanism of action of Linggui Zhugan Decoction in treating non-alcoholic fatty liver disease using untargeted metabolomics approach

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Traditional Medicine Research 2025年第2期10卷 65-76页

作者： Huan Pei Ren-Lin Li Xin-Ran Song Qian-Qian wan Yu-Ming wang Han-Zhou Li Wei-Quan Xu Jia-Bao Liao Wei-Bo Wen Jing Miao Huan-Tian Cui School of Basic Medicine Yunnan University of Chinese MedicineKunming 650599China School Clinical Medical College Yunnan University of Chinese MedicineKunming 650599China First School of Clinical Medicine Yunnan University of Chinese MedicineKunming 650599China School of Integrative Chinese and Western Medicine Tianjin University of Traditional Chinese MedicineTianjin 301617China Department of Pharmacy Tianjin Second People's HospitalTianjin 300192China

Background:Non-alcoholic fatty liver disease(NAFLD)is a liver disorder characterized by the accumulation and degeneration of fat in the liver cells,a condition that may further deteriorate and lead to cirrhosis and liver *** studies showed that metabolic dysfunction can promote NAFLD *** Zhugan Decoction(LGZGD)has therapeutic effects on *** mechanism of LGZGD still remains *** study was to examine the impact of LGZGD on the metabolic processes involved in the development of ***:A mice model of NAFLD was treated with *** therapeutic potential of LGZGD was evaluated by assessing the activity of transaminases,lipids levels of blood,and pathological changes in the liver of the mice model of ***,this study also evaluated the influence of LGZGD on liver inflammation and oxidative ***:The results of untargeted metabolomics analysis showed that LGZGD reduced the disordered lipid metabolism in NAFLD *** improved the oxidative stress and also reduced the levels of pro-inflammatory cytokines in the *** metabolomics analysis of liver samples revealed that LGZGD treatment improved metabolic disorders,including alanine,aspartate,glutamate,glycerophospholipid metabolism,and citrate *** RT-qPCR and Western blot results showed that LGZGD could regulate the expression of key enzymes in the metabolic pathway of the citrate cycle,including ATP-citrate lyase(ACLY),alanine-glyoxylate aminotransferase-2(AGXT2),phosphatidylethanolamine N-methyltransferase(PEMT),and succinate dehydrogenase(SDH).Conclusion:We found that LGZGD can treat NAFLD by reducing inflammatory responses,inhibiting oxidative stress,regulating alanine,aspartate,glutamate,and glycerophospholipid metabolism,and citrate cycle pathways.

关键词： NAFLD LGZGD untargeted metabolomics glycerophospholipid metabolism citrate cycle

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Regulatory T cells: immune suppression and beyond

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Cellular & Molecular Immunology 2010年第3期7卷 204-210页

作者： Yisong Y wan Lineberger Comprehensive Cancer Center Department of Microbiology and ImmunologyThe University of North Carolina at Chapel HillSchool of MedicineNorth CarolinaNCUSA

Foxp3-expressing regulatory T cells(Tregs)were originally identified as critical in maintaining self-tolerance and immune *** immunosuppressive functions of Tregs are widely acknowledged and have been extensively *** studies have revealed many diverse roles of Tregs in shaping the immune system and the inflammatory *** review will discuss our efforts as well as the efforts of others towards understanding the multifaceted function of Tregs in immune regulation.

关键词： Foxp3 Treg immunosuppression and plasticity

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