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Accurate studies on the full vibrational energy spectra and molecular dissociation energies for some electronic states of N_(2.molecule

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Science china(Physics,Mechanics & Astronomy) 2005年第4期48卷 385-398页

作者： ren weiyi1,2. {2., HOU Shilin3 & FENG Hao4 1. institute of Physics, College of Chemical Engineering, sichuan university, chengdu 610065, china 2. institute of Theoretical Physics, Xihua Normal university, Nanchong 637002. china 3. Department of Physics, china Oceanography university, Qingdao 2.6003, china 4. College of Physics, sichuan university, chengdu 610065, china 1. institute of Physics College of Chemical Engineering Sichuan University 610065 Chengdu China 2. institute of Theoretical Physics Xihua Normal University 637002 Nanchong China 3. Department of Physics China Oceanography University 266003 Qingdao China 4. College of Physics Sichuan University 610065 Chengdu China

It is usually very difficult to directly obtain molecular dissociation energy De and all accurate high-lying vibrational energies for most diatomic electronic states using modern experimental techniques or quantum theories, and it is also very difficult to give accurate analytical expression for diatomic molecular dissociation energy. This study proposes a new analytical formula for obtaining accurate molecular dissociation energy based on the LeRoy and Bernstein’s energy expression in dissociation limit. A set of full vibrational energy spectra for some electronic states of N2.molecule are studied using the algebraic method (AM) suggested recently, and the corresponding accurate molecular dissociation energies are evaluated using the proposed new formula and high-lying AM vibrational energies. The results show that the AM spectra and the new theoretical dissociation energies agree excellently with experimental data, and thereby providing a new physical approach to generating accurate dissociation energies for electronic states of diatomic molecules.

关键词： vibrational energy, dissociation energy, nitrogen molecule, algebraic method.

Rapid Energy Exchange between In Situ Formed Bromine Vacancies and CO_(2.Molecules Enhances CO_(2.Photoreduction

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Research 2024年第2期2023卷 763-771页

作者： Qin ren Ye He Hong Wang Yanjuan sun {2. Dong Research Center for Environmental and Energy Catalysis Institute of Fundamental and Frontier SciencesUniversity of Electronic Science and Technology of ChinaChengdu 611731China School of Resources and Environment University of Electronic Science and Technology of ChinaChengdu 611731China

Photocatalytic reduction of CO_(2.into fuels provides a prospective tactic for regulating the global carbon balance utilizing renewable solar ***,CO_(2.molecules are difficult to activate and reduce due to the thermodynamic stability and chemical *** this work,we develop a novel strategy to promote the adsorption and activation of CO_(2.molecules via the rapid energy exchange between the photoinduced Br vacancies and CO_(2.*** in situ continuous wave-electron paramagnetic resonance(cw-EPR)and pulsed EPR technologies,we observe that the spin-spin relaxation time(T_(2.)of BiOBr is decreased by 198 ns during the CO_(2.photoreduction reaction,which is further confirmed by the broadened EPR *** result reveals that there is an energy exchange interaction between in situ formed Br vacancies and CO_(2.molecules,which promotes the formation of high-energy CO_(2.molecules to facilitate the subsequent reduction *** addition,theoretical calculations indicate that the bended CO_(2.adsorption configuration on the surface of BiOBr with Br vacancies caused the decrease of the lowest unoccupied molecular orbital of the CO_(2.molecule,which makes it easier for CO_(2.molecules to acquire electrons and get *** situ diffuse reflectance infrared Fourier transform spectroscopy further shows that the activated CO_(2.molecules are favorably converted to key intermediates of COOH*,resulting in a CO generation rate of 9.1μmol g^(-1)h^(-1)and a selectivity of 100%.This study elucidates the underlying mechanism of CO_(2.activation at active sites and deepens the understanding of CO_(2.photoreduction reaction.

关键词： reaction. adsorption activation

Electronic structure and magnetism of R(Fe,Si)_(12. (R=Y,Nd)

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Science china(Physics,Mechanics & Astronomy) 2006年第2期49卷 195-202页

作者： sun Guang’ai1, CHEN Bo1, DU Honglin2. fan Zhijian1, GAO Tao3 & QI Xinhua31. {2. of Nuclear Physics and Chemistry, china Academy of Engineering Physics, Mianyang 62.900, china 2. Department of physics, Peking university, Beijing 100871, china 3. {2. of Atomic and Molecular Physics, sichuan university, chengdu 610065, china 1. institute of Nuclear Physics and Chemistry China Academy of Engineering Physics Mianyang 621900 China 2. Department of physics Peking university Beijing 100871 China 3. institute of Atomic and Molecular Physics Sichuan University Chengdu 610065 China

The newly developed full-potential linearized augmented plane wave (LAPW) and local orbitals (lo) based on standard APW methods are briefly introduced, and the structure and magnetic properties of R(Fe, Si)12.compounds (R = Y, Nd) are calculated using the method. The distribution of Si at different sites is analyzed based on total energy of one crystal unit with structure having been optimized. The characters of magnetic mo-ments, total density of states (TDOS) and partial density of states (PDOS) for different crystal sites Si occupies are obtained and analyzed. The results show that the total mag-netic moments of RFe10Si2.(R = Y, Nd) are larger than those of RFe10M2.(M = Ti, V, Cr, Mn, Mo and W) and the hybridization mechanism is seen as follows. Si(8j) reduce the mag-netic moments of Fe at three sites, however, Si(8f) mainly reduce the magnetic moments of Fe(8i) and Fe(8j) atoms. The Curie temperature is markedly enhanced by the introduc-tion of Si atoms according to spin fluctuation of DOS at Fermi level.

关键词： (L)APW+lo method R(Fe Si)12.R = Y Nd) magnetic moment Density of state.

DC ice-melting model for wet-growth icing conductor and its experimental investigation

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Science china(Technological Sciences) 2010年第12期53卷 3248-3257页

作者： fan SongHai1,2. JIANG XingLiang1, SHU LiChun1, sun CaiXin1 & WANG DaXing1,{2. State Key Laboratory of Power Transmission Equipment & System Security and New Technology, Chongqing university, Chongqing 400044, china 2.sichuan Electric Power Test and Research institute, chengdu 610072. china 1. State Key Laboratory of Power Transmission Equipment & System Security and New Technology Chongqing University Chongqing 400044 China2. Sichuan Electric Power Test and Research Institute Chengdu 610072 China

Icicles are often formed under the downside surface of conductor in the wet growth icing of overhead power line. When the ice deposit around overhead power line is molten by Joule heat produced by current, the pattern of heat transfer of ice deposit with icicles is dissimilar to that without icicle, so the ice-melting model for the columnar icing conductor cannot be applied to icicle-shaped icing conductor. According to the heat-transfer characteristic of the icicle-shaped icing conductor, this paper puts forward a DC ice-melting model for the icicle-shaped icing conductor. Because this full model includes three-dimensional heat-transfer and interface movement, which cannot be solved in closed form, a finite element scheme in space-domain and a finite difference scheme in time-domain are employed to discretize the governing equations. Firstly the whole ice-melting process on the icicle-shaped icing conductor is simulated by this model. Then the simulated results are validated by ice-melting experiments in the artificial chamber. The study from the model and the experiments shows that the size and length of icicle as well as the space between the adjacent icicles are factors to affect ice-melting. With the shorter icicle space, the bigger icicle size and the longer icicle-length, the surface of ice layer is enlarged and then more heat is taken away by the convection and radiation, so the ice melting time will get longer.

关键词： power line icing ice storm ice melting icicle

Enhancing Offensive Language Detection with Data Augmentation and Knowledge Distillation

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Research 2024年第2期6卷 29-40页

作者： Jiawen Deng Zhuang Chen Hao sun Zhexin Zhang Jincenzi Wu Satoshi Nakagawa Fuji ren Minlie Huang The CoAl group DCSTInstitute for Artificial InteligenceState Key Lab of Intelligent Technology and SystemsBeijing National Research Center for Information Science and TechnologyTsinghua UniversityBeijing 100084China Graduate School of Information Science&Technology The University of Tokyo.Tokyo 1138654Japan School of Computer Science and Engineering University of Electronic Science and Technology of ChinaChengduSichuan611731China

Offensive language detection has received important attention and plays a crucial role in promoting healthy communication on social platforms,as well as promoting the safe deployment of large language *** data is the basis for developing detectors;however,the available offense-related dataset in Chinese is severely limited in terms of data scale and coverage when compared to English *** significantly affects the accuracy of Chinese offensive language detectors in practical applications,especially when dealing with hard cases or out-of-domain *** alleviate the limitations posed by available datasets,we introduce AugCOLD(Augmented Chinese Offensive Language Dataset),a large-scale unsupervised dataset containing 1 million samples gathered by data crawling and model ***,we employ a multiteacher distillation framework to enhance detection performance with unsupervised *** is,we build multiple teachers with publicly accessible datasets and use them to assign soft labels to *** soft labels serve as a bridge for knowledge to be distilled from both AugCOLD and multiteacher to the student network,i.e.,the final offensive *** conduct experiments on multiple public test sets and our well-designed hard tests,demonstrating that our proposal can effectively improve the generalization and robustness of the offensive language detector.

关键词： COLD dealing limitations

3D‑Printed Carbon‑Based Conformal Electromagnetic Interference Shielding Module for Integrated Electronics

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Nano-Micro Letters 2024年第5期16卷 87-101页

作者： Shaohong Shi Yuheng Jiang Hao ren Siwen Deng Jianping sun {2.gchao Cheng Jingjing Jing Yinghong Chen State Key Laboratory of Featured Metal Materials and Life‑Cycle Safety for Composite Structures School of ResourcesEnvironment and MaterialsGuangxi UniversityNo.100Daxuedong RoadNanning 530004People’s Republic of China State Key Laboratory of Polymer Materials Engineering Polymer Research Institute of Sichuan UniversitySichuan UniversityNo.24 South Section 1Yihuan RoadChengdu 610065People’s Republic of China

Electromagnetic interference shielding(EMI SE)modules are the core com-ponent of modern ***,the tra-ditional metal-based SE modules always take up indispensable three-dimensional space inside electronics,posing a major obstacle to the integra-tion of *** innovation of integrating 3D-printed conformal shielding(c-SE)modules with packaging materials onto core electronics offers infinite possibilities to satisfy ideal SE func-tion without occupying additional ***,the 3D printable carbon-based inks with various proportions of graphene and carbon nanotube nanoparticles are well-formulated by manipulating their rheological ***,the free-constructed architectures with arbitrarily-customized structure and multifunctionality are created via 3D *** particular,the SE performance of 3D-printed frame is up to 61.4 dB,simultaneously accompanied with an ultralight architecture of 0.076 g cm^(-3) and a superhigh specific shielding of 802.4 dB cm3 g^(-1).Moreover,as a proof-of-concept,the 3D-printed c-SE module is in situ integrated into core electronics,successfully replacing the traditional metal-based module to afford multiple functions for electromagnetic compatibility and thermal ***,this scientific innovation completely makes up the blank for assembling carbon-based c-SE modules and sheds a brilliant light on developing the next generation of high-performance shielding materials with arbitrarily-customized structure for integrated electronics.

关键词： 3D printing Carbon-based nanoparticles Conformal electromagnetic interference shielding Integrated electronics

Surface-derived phosphate layer on NiFe-layered double hydroxide realizes stable seawater oxidation at the current density of 1 A·cm^(−2.

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Nano Research 2024年第7期17卷 5786-5794页

作者： Chaoxin Yang Zhengwei Cai Jie Liang Kai Dong Zixiao Li Hang sun Shengjun sun Dongdong Zheng Hui Zhang Yongsong Luo Yongchao Yao Yan Wang Yuchun {2. Qian Liu Luming Li Wei Chu Xuping sun Bo Tang College of Chemistry Chemical Engineering and Materials ScienceShandong Normal UniversityJinan 250014China institute of Fundamental and Frontier Sciences University of Electronic Science and Technology of ChinaChengdu 610054China Department of Science and Environmental Studies Faculty of Liberal Arts and Social Sciencethe Education University of Hong KongHong Kong 999077China institute for Advanced Study Chengdu UniversityChengdu 610106China Laoshan Laboratory Qingdao 266237China

Seawater electrolysis,especially in coastlines,is widely considered as a sustainable way of making clean and high-purity H2.from renewable energy;however,the practical viability is challenged severely by the limited anode durability resulting from side reactions of chlorine ***,we report an effective Cl^(−) blocking barrier of NiFe-layer double hydroxide(NiFe-LDH)to harmful chlorine chemistry during alkaline seawater oxidation(ASO),a pre-formed surface-derived NiFe-phosphate(Pi)***,the PO_(4)^(3−)-enriched outer-layer is capable of physically and electrostatically inhibiting Cl−adsorption,which protects active Ni^(3+)sites during *** NiFe-LDH with the NiFe-Pi outer-layer(NiFe-LDH@NiFe-Pi)exhibits higher current densities(j)and lower overpotentials to afford 1 A·cm^(−2.(η1000 of 370 mV versusη1000 of 42. mV)than the NiFe-LDH in 1 M KOH+***,the NiFe-LDH@NiFe-Pi also demonstrates longer-term electrochemical durability than NiFe-LDH,attaining 100-h duration at the j of 1 A·cm^(−2..Additionally,the importance of surface-derived PO_(4)^(3−)-enriched outer-layer in protecting the active centers,γ-NiOOH,is explained by ex situ characterizations and in situ electrochemical spectroscopic studies.

关键词： seawater oxidation phosphate outer-layer layered double hydroxide electrostatic repulsion in situ Raman

Fe-doped Co_(3)O_(4) nanowire strutted 3D pinewood-derived carbon: A highly selective electrocatalyst for ammonia production via nitrate reduction

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Nano Research 2024年第4期17卷 2276-2282页

作者： Xuwei Liu Chaozhen Liu Xun He Zhengwei Cai Kai Dong Jun Li Xiaoya fan Ting Xie Xiya Yang Yonglan Luo Dongdong Zheng Shengjun sun Sulaiman Alfaifi Feng Gong Xuping sun institute of Fundamental and Frontier Sciences University of Electronic Science and Technology of ChinaChengdu 610054China Key Laboratory of Energy Thermal Conversion and Control of Ministry of Education School of Energy and EnvironmentSoutheast UniversityNanjing 211189China College of Chemistry Chemical Engineering and Materials ScienceShandong Normal UniversityJinan 250014China Chemistry Department Frontier of ScienceKing Abdulaziz UniversityJeddah 21589Saudi Arabia

Nitrate(NO_(3)^(-)),a nitrogen-containing pollutant,is prevalent in aqueous solutions,contributing to a range of environmental and health-related *** electrocatalytic reduction of NO_(3)^(-)holds promise as a sustainable approach to both eliminating NO_(3)^(-)and generating valuable ammonia(NH_(3)).Nevertheless,the reduction reaction of NO_(3)^(-)(NO_(3)^(-)RR),involving 8-electron transfer process,is intricate,necessitating highly efficient electrocatalysts to facilitate the conversion of NO_(3)^(-)to NH_(3).In this study,Fe-doped Co_(3)O_(4) nanowire strutted three-dimensional(3D)pinewood-derived carbon(Fe-Co_(3)O_(4)/PC)is proposed as a high-efficiency NO_(3)^(-)RR electrocatalyst for NH_(3) *** within 0.1 M NaOH containing NO_(3)^(-),Fe-Co_(3)O_(4)/PC demonstrates exceptional performance,obtain an impressively large NH_(3) yield of 0.55 mmol·h^(-1)·cm^(-2. and an exceptionally high Faradaic efficiency of 96.5%at-0.5 V,superior to its Co_(3)O_(4)/PC counterpart(0.2.mmol·h^(-1)·cm^(-2.,73.3%).Furthermore,the study delves into the reaction mechanism of Fe-Co_(3)O_(4) for NO_(3)^(-)RR through theoretical calculations.

关键词： Fe-doped Co_(3)O_(4) nanowire pinewood-derived carbon electrocatalytic NO_(3)-reduction NH_(3) synthesis density functional theory

Therapeutic sponge prevents postoperative breast cancer recurrence by sustainably dissociating into CD44-targeted nanoplatform

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Nano Research 2024年第3期17卷 1792-1803页

作者： Junhui Sui Mingda Zhao Zhihao Guo Jiafeng Li Jie Chen Hongli Chen Jie Liang Yong sun Xingdong Zhang Yujiang fan National Engineering Research Center for Biomaterials Sichuan UniversityChengdu 610064China Beijing Tide Pharmaceutical Co. Ltd.Beijing 100176China The Key Laboratory of Biomedical Material School of Life Science and TechnologyXinxiang Medical UniversityXinxiang 453003China Coal Mining Branch China Coal Research InstituteBeijing 100028China School of Ophthalmology&Optometry Eye HospitalWenzhou Medical UniversityWenzhou 325027China

Locoregional recurrence and distant metastasis of breast cancer still pose a significant risk for patients’*** address the clinical challenge,functional absorbable sponges(HA-SH/PP-Dox/Lap/COL I(HCNPs))were constructed by biomimetic extracellular matrix of collagen I/hyaluronic acid complex conjugated with doxorubicin/lapatinib(Dox/Lap)-loaded *** HCNPs sponge exhibited excellent clotting ability and blood absorption ***,Dox/Lap-loaded nanoparticles were synchronously endowed with a large number of oligo hyaluronic acid segments after degradation,which thus enhanced the ability of targeting into CD44-overexpressed tumor *** implantable HCNPs sponge in resected cavity of postoperative 4T1 models inhibited the spread of scattered tumor cells by absorbing the inevitable *** importantly,CD44 targeted nanoparticle with suitable Dox/Lap proportion continuously released from sponge to kill tumor cells of surrounding HCNPs and those remaining at surgical margin,thus prevented local recurrence as well as distant ***,the functional HCNPs sponge might provide a safer and more effective strategy for postoperative treatment of cancer.

关键词： therapeutic sponge scattered tumor cells recurrence and metastasis CD44-targeted nanoparticles breast cancer