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A new MaterialGo database and its comparison with other high-throughput electronic structure databases for their predicted energy band gaps

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Science China(Technological Sciences) 2019年第8期62卷 1423-1430页

作者： JIE JianShu WENG MouYi li ShunNing CHEN dong li ShuCheng XIAO WeiJi ZHENG JiaXin PAN Feng Wang linWang School of Advanced Materials Peking University Shenzhen Graduate School Shenzhen 518055 China Materials Science Division Lawrence Berkeley National Laboratory Berkeley 94720 USA

Recently, many high-throughput calculation materials databases have been constructed and found wide applications. However, a database is only useful if its content is reliable and sufficiently accurate. It is thus of paramount importance to gauge the reliabilities and accuracies of these databases. Although many properties have been predicted accurately in these databases,electronic band gap is well known to be underestimated by traditional density functional theory(DFT) calculations under local density approximation(LDA), which becomes a challenging problem for materials database building. Here, we introduce MaterialGo(http://***/***), a new database calculating the band structures of crystals using both Perdew-Burke-Ernzerhof(PBE) exchange-correlation functional and Heyd-Scuseria-Ernzerhof(HSE) hybrid *** different PBE databases, it is found that their band gaps are consistent when no U parameter is used for transition metal d-state or heavy element f-state to correct their self-interaction error, but rather different when PBE+U are used, mostly because of the different values of U used in different database. HSE calculations under standard parameters will give larger band gaps that are closer to experiment. Based on the high-throughput HSE calculations over 10000 crystal structures, we might have a better understanding of the relationship between crystal structures and electronic structures, which will help us to further explore material genome science and engineering.

关键词： high-throughput hybrid functional calculation database

Preparation and properties of Nd,Yb:GGG polycrystalline nanopowders

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Journal of Advanced Ceramics 2012年第4期1卷 296-300页

作者： Yanmin dong Jing SUN Wensheng YU Weihang li Fei TENG School of Chemistry and Environmental Engineering Changchun University of Science and TechnologyChangchun 130022China

Gadolinium gallium garnet(GGG)polycrystalline powders doped with Nd,Yb were prepared by co-precipitation *** structure,phase and properties of powders were characterized by X-ray diffraction(XRD),Fourier transform infrared spectroscopy(FTIR),scanning electron microscope(SEM),energy dispersive X-ray spectroscopy(EDS)and fluorescence *** analysis indicated that the crystallization of Nd,Yb:GGG powders occur at 900􀄇.SEM analysis showed that the morphology of the powders was irregular and the average radius is 68.74 *** analysis manifested that pure Nd,Yb:GGG powders were formed at 900􀄇.The fluorescence spectrum revealed that the most strong emission of Nd,Yb:GGG powders was 1030 nm,which was attributed to 2F5/2􀄺2F7/2 of Yb3+.The possible formation mechanism of Nd,Yb:GGG powders were preliminarily discussed.

关键词： Nd,Yb:GGG co-precipitation method fluorescence

Probabilistic Residential Load Forecasting with Sequence-to-sequence Adversarial Domain Adaptation Networks

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Journal of Modern Power Systems and Clean Energy 2024年第5期12卷 1559-1571页

作者： Hanjiang dong Jizhong Zhu Shenglin li Yuwang Miao Chi Yung Chung Ziyu Chen the School of Electric Power Engineering South China University of TechnologyGuangzhouChina the Department of Electrical Engineering The Hong Kong Polytechnic UniversityHong KongChina

Lately,the power demand of consumers is increasing in distribution networks,while renewable power generation keeps penetrating into the distribution *** data make it hard to accurately predict the new residential load or newly built apartments with volatile and changing time-series characteristics in terms of frequency and ***,this paper proposes a short-term probabilistic residential load forecasting scheme based on transfer learning and deep learning ***,we formulate the short-term probabilistic residential load forecasting ***,we propose a sequence-to-sequence(Seq2Seq)adversarial domain adaptation network and its joint training strategy to transfer generic features from the source domain(with massive consumption records of regular loads)to the target domain(with limited observations of new residential loads)and simultaneously minimize the domain difference and forecasting errors when solving the forecasting *** implementation,the dominant techniques or elements are used as the submodules of the Seq2Seq adversarial domain adaptation network,including the Seq2Seq recurrent neural networks(RNNs)composed of a long short-term memory(LSTM)encoder and an LSTM decoder,and quantile ***,this study conducts the case studies via multiple evaluation indices,comparative methods of classic machine learning and advanced deep learning,and various available data of the new residentical loads and other regular *** experimental results validate the effectiveness and stability of the proposed scheme.

关键词： Domain adaptation neural network residential load forecasting transfer learning probabilistic forecasting

Long-wavelength(red to near-infrared) emissive carbon dots: Key factors for synthesis, fluorescence mechanism, and applications in biosensing and cancer theranostics

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Chinese Chemical Letters 2021年第12期32卷 3653-3664页

作者： Aman Lv Qiao Chen Chen Zhao Si li Shan Sun Junping dong Zhongjun li Hengwei lin College of Science Shanghai UniversityShanghai 200444China Cixi Institute of Biomedical Engineering Chinese Academy of Science(CAS)Key Laboratory of Magnetic Materials and Devices&Zhejiang Engineering Research Center for Biomedical MaterialsNingbo Institute of Materials Technology and EngineeringCASNingbo 315201China International Joint Research Center for Photo-responsive Molecules and Materials School of Chemical and Material EngineeringJiangnan UniversityWuxi 214122China College of Chemistry and Molecular Engineering Zhengzhou UniversityZhengzhou 450001China

Carbon dots(CDs), as a new member of carbon nanostructures, have been widely applied in extensive fields due to their exceptional physicochemical properties. While, the emissions of most reported CDs are located in the blue to green range under the excitation of ultraviolet or blue light, which severely limits their practical applications, especially in photovoltaic and biological fields. Studies that focused on synthesizing CDs with long-wavelength(red to near-infrared) emission/excitation features(simply named L-w CDs) and exploring their potential applications have been frequently reported in recent years. In this review, we analyzed the key influence factors for the synthesis of CDs with long wavelength and multicolor(containing long wavelength) emissive properties, discussed possible fluorescence mechanism,and summarized their applications in sensing and cancer theranostics. Finally, the existing challenges and potential opportunities of L-w CDs are presented.

关键词： Long-wavelength emission Carbon dots Fluorescence mechanism Sensing Cancer theranostics

Preparation of Spherical Silica-supported Biosorbent for Copper Ions Removal in Wastewater Based on Sol-gel Reaction and Simple Treatment with Sodium Hydroxide

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Chemical Research in Chinese Universities 2010年第3期26卷 355-359页

作者： ZHENG li JIANG Feng-hua dong Ping-jun ZHUANG Qian-fen li Feng 2 Marine Ecology Research Center First Institute of Oceanograph State Oceanic Administration Qingdao 266061 P. R. China College of Chemistry and Molecular Engineering Qingdao University of Science and Technology Qingdao 266042 P. R. China

A new and effective strategy was proposed for preparing new organic-inorganic composite biosorbent with spherical silica as supporting core and chitosan（CS）-based hybrid layer as shell based on sol-gel reaction and simple treatment with sodium hydroxide（NaOH）. The coating layer was covalently bound on the supporting silica through polysaccharide incorporated sol-gel process starting from CS and inorganic precursor γ-glycidoxypropyltrimethoxysiloxane（GPTMS）. GPTMS had epoxide groups and cross-linked amine groups of CS to avoid its acidic solubilization. The composite biosorbent had coarse surface due to the wet phase-inversion by treating in NaOH solution. The prepared biosorbent could be used in treating electric plating wastewater.

关键词： Chitosan Sodium hydroxide Biosorption Waste treatment

A Theoretical Scheme for Multiparty Multi-particle State Sharing

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Communications in Theoretical Physics 2008年第5期49卷 1203-1206页

作者： XIU Xiao-Ming dong li GAO Ya-Jun CHI Feng Department of Physics Bohai University Jinzhou 121000 China

A theoretical scheme for multiparty multi-particle state sharing is proposed. After she introduces auxiliary particles and Einstein-Podolsky-Rosen （EPIC） pairs, the sender （Alice） performs Hadamard （14） gate operations and Controlled-NOT （CNOT） gate operations on them. Subsequently, the sender leaves one particle sequence and distributes the rest particles to the other participants. And then, the sender makes Bell-state measurements on her particles and publishes the measurement outcomes via the classical channel to realize the quantum state sharing among the others. Only the simple operations are used to realize quantum state sharing. The sender may increase or decrease the number of the participants by changing the number of the auxiliary particles.

关键词： quantum information quantum secret sharing quantum state sharing EPR state

Potential unreliability of ALK variant allele frequency in the efficacy prediction of targeted therapy in NSCLC

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Frontiers of Medicine 2023年第3期17卷 493-502页

作者： Wei Rao Yutao liu Yan li Lei Guo Tian Qiu lin dong Jianming Ying Weihua li Department of Pathology National Cancer Center/National Clinical Research Center for Cancer/Cancer HospitalChinese Academy of Medical Sciences and Peking Union Medical CollegeBeijing 100021China Department of Medical Oncology National Cancer Center/National Clinical Research Center for Cancer/Cancer HospitalChinese Academy of Medical Sciences and Peking Union Medical CollegeBeijing 100021China

Anaplastic lymphoma kinase(ALK)is the most common fusion gene involved in non-small cell lung cancer(NSCLC),and remarkable response has been achieved with the use of ALK tyrosine kinase inhibitors(ALK-TKIs).However,the clinical efficacy is highly ***-existing intratumoral heterogeneity(ITH)has been proven to contribute to the poor treatment response and the resistance to targeted *** this work,we investigated whether the variant allele frequencies(VAFs)of ALK fusions can help assess ITH and predict targeted therapy *** the application of next-generation sequencing(NGS),7.2%(326/4548)of patients were detected to be ALK *** the basis of the adjusted VAF(adjVAF,VAF normalization for tumor purity)of four different threshold values(adjVAFlity with crizotinib efficacy was ***,no statistical association was observed between median progression-free survival(PFS)and ALK subclonality assessed by adjVAF,and a poor correlation of adjVAF with PFS was found among the 85 patients who received first-line *** suggest that the ALK VAF determined by hybrid capture-based NGS is probably unreliable for ITH assessment and targeted therapy efficacy prediction in NSCLC.

关键词： ALK fusion next-generation sequencing fluorescence in situ hybridization immunohistochemistry variant allele frequency intratumoral heterogeneity targeted therapy

Self-Adaptive and Electric Field-Driven Protective Layer with Anchored lithium Deposition Enable Stable lithium Metal Anode

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Energy & Environmental Materials 2024年第3期7卷 32-40页

作者： Ting Chen Luchao Yue Guoqiang Shu qing Yang dong Wang Ruoyang Wang Xianyan Qiao Yan Sun Benhe Zhong Zhenguo Wu Xiaodong Guo Department of Chemical Engineering Sichuan UniversityChengdu 610065China School of Mechanical Engineering Chengdu UniversityChengdu 610106China

lithium metal battery has great development potential because of its lowest electrochemical potential and highest theoretical ***,the uneven deposition of li^(+)flux in the process of deposition and stripping induces the vigorous growth of lithium dendrites,which results in severely battery performance degradation and serious safety ***,the tetragonal BaTiO3 polarized by high voltage corona was used to build an artificial protective layer with uniform positive polarization direction,which enables uniform li^(+)*** contrast to traditional strategies of using protective layer,which can guide the uniform deposition of lithium *** ferroelectric protective layer can accurately anchor the li^(+)and achieve bottom deposition of lithium due to the automatic adjustment of the electric ***,the huge volume changes caused by li^(+)migration change of the lithium metal anode during charging and discharging is functioned to excite the piezoelectric effect of the protective layer,and achieve seamless dynamic tuning of lithium deposition/*** dynamic effect can accurately anchor and capture li^(+).Finally,the layer-modified li anode enables reversible li plating/stripping over 1500 h at 1 mA cm^(-2)and 50℃in symmetric *** addition,the assembled li-S full cell exhibits over 300 cycles with N/P≈*** work provides a new perspective on the uniform li^(+)flux at the li-anode interface of the artificial protective layer.

关键词： dense plating/stripping process electric field ferroelectric materials lithium metal batteries solid electrolyte interphase

Effect of Ni doping on the microstructure and magnetic properties of FePt films

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Rare Metals 2009年第3期28卷 257-260页

作者： dong Kaifeng CHENG Xiaomin YAN Junbing CHENG Weiming li Peng YANG Xiaofei Department of Electronic Science and Technology Huazhong University of Science and Technology Wuhan 430074 China

FePtNi films with different Ni contents were deposited on glass substrates by RF magnetron sputtering, and the L10-FePtNi films were obtained after the asdeposited samples were subjected to vacuum annealing. The magnetic properties, structures, and orientations of the L10-FePt films with Ni doping were studied. The results show that with increasing Ni content, the （001） peak position of the FePtNi films shifts to a higher angle in comparison with FePt, which suggests that there is partial Ni substitution in the L10 lattice. The perpendicular coercivity decreases from 661 to 142 kA/m and magnetization decreases from 512 to 433 kA/m with increasing Ni content. In comparison with FePt films, the FePtNi films can effectively reduce the Curie temperature, which makes FePtNi films promising media candidates in thermally assisted recording （TAR）.

关键词： FePtNi films Curie temperature magnetization coercivity