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Hydroxyl,hydroperoxyl free radicals determination methods in atmosphere and troposphere 被引量:4
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作者 Guoying Wang Yves Iradukunda +3 位作者 Gaofeng Shi Pascaline Sanga Xiuli Niu Zhijun Wu 《Journal of Environmental Sciences》 SCIE EI CAS CSCD 2021年第1期324-335,共12页
The hydroxyl radical(·OH)has a crucial function in the oxidation and removal of many atmospheric compounds that are harmful to health.Nevertheless,high reactivity,low atmospheric abundance,determination of hydrox... The hydroxyl radical(·OH)has a crucial function in the oxidation and removal of many atmospheric compounds that are harmful to health.Nevertheless,high reactivity,low atmospheric abundance,determination of hydroxyl,and hydroperoxyl radical’s quantity is very difficult.In the atmosphere and troposphere,hydroperoxyl radicals(HO_(2))are closely demanded in the chemical oxidation of the troposphere.But advances in technology have allowed researchers to improve the determination methods on the research of free radicals through some spectroscopic techniques.So far,several methods such as laser-induced fluorescence(LIF),high-performance liquid chromatography(HPLC),and chemical ionization mass spectroscopy have been identified and mostly used in determining the quantity of hydroxyl and hydroperoxyl radicals.In this systematic review,we have advised the use of scavenger as an advance for further researchers to circumvent some of these problems caused by free radicals.The primary goal of this review is to deepen our understanding of the functions of the most critical free radical(·OH,HO_(2))and also understand the currently used methods to quantify them in the atmosphere and troposphere. 展开更多
关键词 atmosphere Determination method Hydroxyl radical Hydroperoxyl radical Troposphere
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Estimation and comparison of night-time OH levels in the UK urban atmosphere using two different analysis methods 被引量:1
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作者 M.Anwar H.Khan M.M.Nazmul Hoque +3 位作者 S.Shamsul Alam M.J.Ashfold Graham Nickless Dudley E.Shallcross 《Journal of Environmental Sciences》 SCIE EI CAS CSCD 2011年第1期60-64,共5页
Night-time OH levels have been determined for UK urban surface environments using two methods, the decay and steady state approximation methods. Measurement data from the UK National Environmental Technology Centre ar... Night-time OH levels have been determined for UK urban surface environments using two methods, the decay and steady state approximation methods. Measurement data from the UK National Environmental Technology Centre archive for four urban sites (Bristol, Harwell, London Eltham and Edinburgh) over the time period of 1996 to 2000 have been used in this study. Three reactive alkenes, namely isoprene, 1,3-butadiene and trans-2-pentene were chosen for the calculation of OH levels by the decay method. Hourly measurements of NO, NO〉 03, CO and 20 VOCs were used to determine night-time OH level using the steady state approximation method. Our results showed that the night-time OH levels were in the range of 1 × 10^3-1× 10^6 molecules/cm3 at these four urbap sites in the UK. The application of a t-test of these analyses indicated that except Bristol, there was no significant difference between the OH levels found from the decay and steady state approximation methods. Night-time levels of the OH radical appeared to peak in summer and spring time tracking the night-time 03 levels which also passed through a maximum at this time. 展开更多
关键词 night-time urban National Environmental Technology Center steady state approximation hydrocarbon decay method
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Integrated Transcriptomic and Metabolomic Analysis Reveals the Adaptive Mechanism of Penicillium digitatum under Modified Atmosphere Packaging Based on Amino Acid Metabolism
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作者 HAO Shanshan WANG Zhengli +3 位作者 XU Huihui JI Nana GUO Yanyin Abbas AQLEEM 《食品科学》 北大核心 2026年第6期129-144,共16页
This study employed integrated multi-omics approaches to elucidate,from the perspective of amino acid metabolism,the adaptive mechanism of Penicillium digitatum under modified atmosphere packaging(MAP)conditions.Compa... This study employed integrated multi-omics approaches to elucidate,from the perspective of amino acid metabolism,the adaptive mechanism of Penicillium digitatum under modified atmosphere packaging(MAP)conditions.Comparative analysis of natural air(Air),controlled atmosphere(CA),and MAP treatments revealed that MAP upregulated the expression of the hercynylcysteine S-oxide synthase(HCSOS),aldehyde dehydrogenase(ALDH),and monoamine oxidase(MAO)genes,thereby enhancing histidine-derived ergothioneine and methionine levels,and subsequently boosting glutathione-mediated redox homeostasis.Meanwhile,MAP induced the expression of the dihydroxyacid dehydratase(DHAD),saccharopine dehydrogenase(SDH),and arginosuccinate lyase(ASL)genes,redirecting valine,lysine,and arginine into the tricarboxylic acid(TCA)cycle to fuel ATP production.MAP also enhanced ASL-mediated arginine degradation and urea cycle activity,reducing arginine accumulation when compared to CA treatment.In contrast,while MAP induced upregulated expression of the pyrroline-5-carboxylate dehydrogenase(P5CDH)and D-amino acid oxidase(DAAO)genes,CA treatment promoted proline accumulation,reflecting stress-specific metabolic flexibility.Collectively,these findings demonstrate that MAP triggers transcriptional reprogramming of amino acid metabolism to coordinate oxidative defense,energy generation,and osmotic balance.By modulating these metabolic pathways and regulatory genes under MAP conditions,fungal adaptability can be disrupted.Hence,this study provides a promising strategy for suppressing green mold development,extending the postharvest shelf life,and improving the quality of fruits and vegetables. 展开更多
关键词 amino acid metabolism multi-omics Penicillium digitatum modified atmosphere packaging postharvest pathology
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Busan Atmosphere Cryosphere Ocean Conference BACO-25:Our Interconnected Earth
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作者 Keith ALVERSON Silvia BLANC +1 位作者 Richard ESSERY Myong-In LEE 《Advances in Atmospheric Sciences》 2026年第5期1095-1101,共7页
The IUGG Associations for Atmosphere,Oceans and Cryosphere—IAMAS,IAPSO and IACS—held a Joint Scientific Assembly in Busan,South Korea,from 20 to 25 July 2025.This was the first joint assembly of all three associatio... The IUGG Associations for Atmosphere,Oceans and Cryosphere—IAMAS,IAPSO and IACS—held a Joint Scientific Assembly in Busan,South Korea,from 20 to 25 July 2025.This was the first joint assembly of all three associations since 2009,when they met in Montreal,Canada.It was the first time any of the associations had been hosted in Korea,and it had been two decades since any of them had met in Asia.The choice of Busan as the venue supported high levels of participation and smooth conference operations.The Local Organizing Committee,chaired by Prof.Kyung-Ja Ha of Pusan National University,oversaw the successful organization of the event.The assembly brought together 1725 participants in total,including 1282 researchers and 443 invited participants and individuals involved in side events,exhibitions,media coverage,and volunteer work.Participants came from 46 countries across Asia,Europe,North America,South America,Africa,and Oceania.IAMAS had 736 participants,IAPSO 321,and IACS 225.Survey data from 951 respondents revealed that Early Career Scientists,defined as those within 10 years of receiving their PhD,accounted for approximately 25%of participants.The demographic profile skewed young,with 66%of attendees in their 20s and 30s.The scientific program was organized by Prof.Seon-Ki Park(Chair),the Secretaries General from all three Associations,and the Local Organizing Committee.Reflecting the theme“Our Interconnected Earth,”the scientific program emphasized integrated approaches to climate systems,addressing climate change and environmental challenges through collaborative,transdisciplinary research. 展开更多
关键词 Interconnected Earth IAMAS Busan joint assembly atmosphere OCEAN CONFERENCE CRYOSPHERE
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Influence of changing atmosphere under rapid-heating conditions on catalytic combustion of pulverized coal
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作者 Ya-Ning Zou Chong Zou +4 位作者 Nan Yu Wei-Guang Zhang Meng-Meng Ren Rui-Meng Shi Shi-Wei Liu 《Journal of Iron and Steel Research International》 2026年第3期353-365,共13页
To address the kinetic constraints inherent in the catalytic combustion of pulverized coal injection under low heating-rate conditions within conventional air atmospheres,a drop tube furnace was utilized to simulate t... To address the kinetic constraints inherent in the catalytic combustion of pulverized coal injection under low heating-rate conditions within conventional air atmospheres,a drop tube furnace was utilized to simulate the catalytic combustion of pulverized coal(PC).The effects of gas composition,oxygen concentration,the type,and the content of catalysts on the combustion reactivity were systematically analyzed.Furthermore,the structural changes of unburned pulverized coal were also examined.Experimental results indicate that as the oxygen concentration increased from 21%to 79%,compared with the O_(2)/N_(2)condition,the increment in the burnout rate of PC under the O_(2)/CO_(2)condition increased from 3%to 23%.After the addition of catalysts,including hematite,metallurgical oil sludge,and light-burnt dolomite(LBD),under the condition of 21%oxygen concentration,the effects of the three catalysts under the O_(2)/CO_(2)condition were superior to those under the O_(2)/N_(2)condition.This trend was reversed under the conditions of 38%and 79%oxygen concentrations.In all atmospheres,the three catalysts can enhance the burnout rate of PC.Among them,LBD exhibits the most favorable effect,and there exists an optimal dosage.Mechanistic analysis through scanning electron microscopy,X-ray diffraction,and N_(2)adsorption-desorption reveals that under 21%O_(2)/79%CO_(2)conditions,high-concentration CO_(2)leads to the formation of pores,and additives accelerate the oxidation of C and the gasification of CO_(2)through oxygen transfer,thereby enhancing the burnout rate of PC. 展开更多
关键词 Blast furnace Pulverized coal injection atmosphere Catalytic combustion Oxygen enrichment
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Healthcare professionals’perspectives on disclosure of diagnosis and related issues in childhood cancer:A mixed methods systematic review
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作者 Run Xie Xiaoyan Huang +4 位作者 Yiran Du Ying Gu Qiongfang Kang Hongsheng Wang Daqian Zhu 《International Journal of Nursing Sciences》 2026年第1期96-104,I0006,共10页
Objectives This review aimed to systematically synthesize the available research on the disclosure of diagnosis and related issues in childhood cancer from the perspectives of healthcare professionals,with the goal of... Objectives This review aimed to systematically synthesize the available research on the disclosure of diagnosis and related issues in childhood cancer from the perspectives of healthcare professionals,with the goal of informing the optimization of disclosure processes and meeting the communication needs of affected families.Methods In accordance with the Joanna Briggs Institute(JBI)methodology for mixed methods systematic reviews,the convergent segregated approach was used in this review.Articles were retrieved from 11 databases,including PubMed,Web of Science,CINAHL,CENTRAL,Embase,Ovid/Medline,PsycINFO,PsycArticles,Scopus,ERIC,and China National Knowledge Infrastructure(CNKI).The quality of the selected articles was assessed using the Mixed Method Appraisal Tool(MMAT).The review protocol was registered on PROSPERO(CRD42024542746).Results A total of 21 studies from 10 countries were included.Their methodological quality was generally medium to high,with MMAT scores ranging from 60%to 100%.The synthesis yielded three core themes:1)the spectrum of professional and societal attitudes toward disclosure;2)the dynamic practices of navigating disclosure amid uncertainty,including timing and environment,stakeholders,and content of disclosure;and 3)factors influencing disclosure,including children’s,parental,healthcare professionals’,and socio-cultural factors.Conclusions This review synthesized the perspectives and experiences of healthcare professionals regarding disclosure in childhood cancer,highlighting the complexity and multidimensional nature of this process in clinical practice.Future research should further investigate the experiences and needs of children and their parents,explore cultural variations in disclosure practices,develop context-appropriate assessment tools,and construct multidimensional intervention strategies to enhance the humanistic care and professional effectiveness of the disclosure process. 展开更多
关键词 Communication CANCER DISCLOSURE Healthcare professionals Mixed methods PEDIATRIC Systematic review
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Subtitle Translation Methods of The Good Wife From Functional Equivalence Perspective
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作者 WANG Ya-kun BAO De-wang 《Journal of Literature and Art Studies》 2026年第1期26-30,共5页
The Good Wife is an American TV series that focuses on women’s independence,politics,and law.The drama has been remade in China,Japan,and South Korea.This research aims to use Nida’s Functional Equivalence Theory to... The Good Wife is an American TV series that focuses on women’s independence,politics,and law.The drama has been remade in China,Japan,and South Korea.This research aims to use Nida’s Functional Equivalence Theory to analyze the methods of its English-to-Chinese subtitle translation by considering social,cultural,and historic backgrounds between China and America.After data collection and case analysis,the study found that:(1)Five major translation methods are adopted in the subtitle translation of The Good Wife.They are free translation,variation,literal translation,addition,and omission.Among them,free translation is the most frequently used,while omission is used least.(2)The subtitle translation of films and TV series is limited by time and space restrictions,social-cultural differences,and other factors.When translating,translators should try to use humorous words,euphemism,intonation,and other ways,and combine different methods such as literal translation,free translation,variation,addition,omission,and other methods to seek equivalence both in the meaning and function of subtitles under the guidance of Functional Equivalence Theory. 展开更多
关键词 subtitle translation Functional Equivalence Theory The Good Wife translation methods
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Analysis of the Effectiveness and Teaching Satisfaction of Diversified Teaching Methods in Clinical Instruction for Operating Room Nursing Interns
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作者 Jie Gao Yuanrong Luo 《Journal of Clinical and Nursing Research》 2026年第2期40-46,共7页
Objective: To analyze the advantages of diversified teaching methods in the clinical instruction of operating room nursing interns. Methods: Twenty-one nursing interns who underwent internships in the operating room f... Objective: To analyze the advantages of diversified teaching methods in the clinical instruction of operating room nursing interns. Methods: Twenty-one nursing interns who underwent internships in the operating room from March 2023 to March 2024 were selected as the control group and received conventional teaching methods. Another twenty-one nursing interns who underwent internships in the operating room from April 2024 to April 2025 were selected as the experimental group and received diversified teaching methods. The teaching effects of the two groups were compared. Results: The experimental group scored higher than the control group in assessments, teaching satisfaction, and teaching quality evaluations, as well as in post-instruction professional identity scores (p < 0.05). Conclusion: Diversified teaching methods can enhance the professional competence of operating room nursing interns, cultivate their professional identity, and yield high teaching satisfaction, thereby improving teaching quality. 展开更多
关键词 Diversified teaching methods Operating room nursing interns Clinical instruction Teaching satisfaction
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Four Major Diseases Affecting Pear Trees and Their Prevention and Control Methods
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作者 Longfei LI Jintao XU +5 位作者 Minghui JI Huan LIU Lijuan GAO Yue YAO Gang NIU Baofeng HAO 《Plant Diseases and Pests》 2026年第1期1-3,13,共4页
This paper presents an overview of the pathogens, symptoms of damage, patterns of occurrence, and chemical control methods associated with four major pear tree diseases: pear scab, pear ring rot, pear anthracnose, and... This paper presents an overview of the pathogens, symptoms of damage, patterns of occurrence, and chemical control methods associated with four major pear tree diseases: pear scab, pear ring rot, pear anthracnose, and pear speckle. The objective is to provide valuable references for the scientific and precise prevention and management of diseases in pear orchards, thereby contributing to the production of high-quality and high-yield pear fruits. 展开更多
关键词 PEAR Disease PATHOGEN Symptoms of damage Patterns of occurrence Prevention and control methods
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Tunnel ahead prospecting methods and intelligent interpretation of adverse geology:A review
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作者 Shucai Li Bin Liu +4 位作者 Lei Chen Huaifeng Sun Lichao Nie Zhengyu Liu Yuxiao Ren 《Journal of Rock Mechanics and Geotechnical Engineering》 2026年第1期1-19,共19页
Geological prospecting and the identification of adverse geological features are essential in tunnel construction,providing critical information to ensure safety and guide engineering decisions.As tunnel projects exte... Geological prospecting and the identification of adverse geological features are essential in tunnel construction,providing critical information to ensure safety and guide engineering decisions.As tunnel projects extend into deeper and more mountainous terrains,engineers face increasingly complex geological conditions,including high water pressure,intense geo-stress,elevated geothermal gradients,and active fault zones.These conditions pose substantial risks such as high-pressure water inrush,largescale collapses,and tunnel boring machine(TBM)blockages.Addressing these challenges requires advanced detection technologies capable of long-distance,high-precision,and intelligent assessments of adverse geology.This paper presents a comprehensive review of recent advancements in tunnel geological ahead prospecting methods.It summarizes the fundamental principles,technical maturity,key challenges,development trends,and real-world applications of various detection techniques.Airborne and semi-airborne geophysical methods enable large-scale reconnaissance for initial surveys in complex terrain.Tunnel-and borehole-based approaches offer high-resolution detection during excavation,including seismic ahead prospecting(SAP),TBM rock-breaking source seismic methods,fulltime-domain tunnel induced polarization(TIP),borehole electrical resistivity,and ground penetrating radar(GPR).To address scenarios involving multiple,coexisting adverse geologies,intelligent inversion and geological identification methods have been developed based on multi-source data fusion and artificial intelligence(AI)techniques.Overall,these advances significantly improve detection range,resolution,and geological characterization capabilities.The methods demonstrate strong adaptability to complex environments and provide reliable subsurface information,supporting safer and more efficient tunnel construction. 展开更多
关键词 Tunnel geological ahead prospecting Complex geological and environmental conditions Airborne geophysical methods Tunnel geophysical detection Borehole geophysical prospecting Intelligent geological interpretation
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Damage mechanism of Si_(3)N_(4)-bonded SiC bricks in sloped zone of dry quenching coke ovens under N_(2)-CO_(2)-CO-H_(2)-O_(2) atmosphere
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作者 Jian-Lei Cao Ding Chen +5 位作者 Wen-Jie Yuan Ao Huang Lv-Ping Fu Yong-Shun Zou Hua-Zhi Gu Tu Long 《Journal of Iron and Steel Research International》 2026年第1期125-132,共8页
The Si_(3)N_(4)-bonded silicon carbide(SiC)bricks in the sloped zone of dry quenching coke ovens support the weight of upper refractory materials and equipment.These bricks endure frequent temperature fluctuations and... The Si_(3)N_(4)-bonded silicon carbide(SiC)bricks in the sloped zone of dry quenching coke ovens support the weight of upper refractory materials and equipment.These bricks endure frequent temperature fluctuations and intense abrasion from coke dust,demanding extremely high performance.After three years of service,an analysis of the Si_(3)N_(4)-bonded SiC bricks revealed that oxidation,which reduces thermal shock resistance,is the primary cause of degradation.In the unused Si_(3)N_(4)-bonded SiC bricks,short columnar β-Si_(3)N_(4) forms an interwoven network around SiC particles and contains a small amount of plate-like Si_(2)N_(2)O.Under the complex N_(2)(84.42 vol.%)-CO_(2)(10.44 vol.%)-CO(4.43 vol.%)-H_(2)(0.56 vol.%)-O_(2)(0.15 vol.%)atmosphere in the dry quenching coke oven,O_(2)(0.15 vol.%)exhibits a stronger oxidizing effect than CO_(2)(10.44 vol.%)and CO(4.43 vol.%),making it the primary oxidizing agent.The short columnarβ-Si_(3)N_(4) is more susceptible to oxidation than the particulate SiC.Based on thermodynamic and kinetic analyses,the chemical stability of the phases in Si_(3)N_(4)-bonded SiC bricks ranks from strongest to weakest as follows:Si_(2)N_(2)O,SiC,Si_(3)N_(4).Future development of Si_(2)N_(2)O-bonded SiC bricks could improve the longevity of refractory materials in the sloped zone of dry quenching coke ovens. 展开更多
关键词 Dry quenching coke oven Si_(3)N_(4)-bonded SiC brick N_(2)-CO_(2)-CO-H_(2)-O_(2)atmosphere Oxidation Thermal shock resistance
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A comprehensive evaluation of RNA secondary structures prediction methods
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作者 Xinlong Chen En Lou +2 位作者 Zouchenyu Zhou Ya-Lan Tan Zhi-Jie Tan 《Chinese Physics B》 2025年第8期115-127,共13页
RNAs have important biological functions and the functions of RNAs are generally coupled to their structures, especiallytheir secondary structures. In this work, we have made a comprehensive evaluation of the performa... RNAs have important biological functions and the functions of RNAs are generally coupled to their structures, especiallytheir secondary structures. In this work, we have made a comprehensive evaluation of the performances of existingtop RNA secondary structure prediction methods, including five deep-learning (DL) based methods and five minimum freeenergy (MFE) based methods. First, we made a brief overview of these RNA secondary structure prediction methods.Afterwards, we built two rigorous test datasets consisting of RNAs with non-redundant sequences and comprehensivelyexamined the performances of the RNA secondary structure prediction methods through classifying the RNAs into differentlength ranges and different types. Our examination shows that the DL-based methods generally perform better thanthe MFE-based methods for RNAs with long lengths and complex structures, while the MFE-based methods can achievegood performance for small RNAs and some specialized MFE-based methods can achieve good prediction accuracy forpseudoknots. Finally, we provided some insights and perspectives in modeling RNA secondary structures. 展开更多
关键词 RNA secondary structure prediction computational methods comprehensive evaluation traditional methods deep-learning-based methods
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The primary sources of RO_(x) radicals in atmosphere:O_(x)idative capacity and self-purifying effect
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作者 Gaojie Chen Ziyi Lin +5 位作者 Xiaoting Ji Lingling Xu Xiaolong Fan Mengren Li Youwei Hong Jinsheng Chen 《Journal of Environmental Sciences》 2026年第2期490-496,共7页
Ambient ozone(O_(3))is generated through the reactions of nitrogen oxides and volatile organic compounds(VOCs)in sunlight,and the primary sources of RO_(x)radicals play a very important role in O_(3)photochemistry.How... Ambient ozone(O_(3))is generated through the reactions of nitrogen oxides and volatile organic compounds(VOCs)in sunlight,and the primary sources of RO_(x)radicals play a very important role in O_(3)photochemistry.However,as major precursors of RO_(x)radicals,the systematical evaluation of ClNO_(2),HCHO,and HONO impacts on O_(3)photochemistry remains limited.Here,we utilized the observations of ClNO_(2),HCHO,and HONO conducted in a coastal city of Southeast China during a photochemical O_(3)pollution episode,combined with model simulations to elucidate their impacts on RO_(x)radicals and atmospheric oxidation capacity(AOC),as well as O_(3)formation.Decreased concentrations of ClNO_(2)and HONO were observed after sunrise,while HCHO concentrations peaked in the daytime.HCHO photolysis contributed the largest(∼25%)to RO_(x)radical production around noon,while HONO photolysis(∼47%)dominated RO_(x)radical production in the morning and late afternoon,and VOCs consumed by Cl radical released via ClNO_(2)photolysis was more important(∼10%)in the early morning,similar to their effects on the AOC levels.The results of model simulations indicated that HCHO photolysis greatly enhanced the photochemical formation of O_(3),followed by HONO and ClNO_(2)photolysis.Except for reducing VOCs due to a VOC-limited regime,the impacts of HCHO photolysis as primary RO_(x)sources should be valued to inhibit the intensification of O_(3)pollution.Our study stressed the importance of primary RO_(x)sources for O_(3)photochemistry in coastal regions,provided new insights into elucidating the self-purifying effect of the atmospheric environment. 展开更多
关键词 RO_(x)radical chemistry O_(3)photochemistry Atmospheric oxidation capacity Self-purifying effect
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A Cost-Effective Approach to Precisely Estimate Singlet-Triplet Energy Gaps in MR-TADF Molecules:Combining Delta Self-Consistent Field and Time-Dependent Density Functional Theory Methods
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作者 Qian Jina Dong Wang 《Chinese Journal of Chemical Physics》 2026年第1期41-50,I0021-I0032,I0042,共23页
As a novel class of purely organic fluores-cent materials,multiple resonance thermal-ly activated delayed fluorescence(MR-TADF)compounds hold significant promise for next-generation display technologies.The efficiency... As a novel class of purely organic fluores-cent materials,multiple resonance thermal-ly activated delayed fluorescence(MR-TADF)compounds hold significant promise for next-generation display technologies.The efficiency of exciton utilization and the overall performance of organic light-emit-ting devices are closely linked to the singlet-triplet energy gap(ΔE_(ST))of MR-TADF emitters.Identifying an economic and accu-rate theoretical approach to predictΔE_(ST)would be beneficial for high-throughput screening and facilitate the inverse design of MR-TADF molecules.In this study,we evaluated the S_(1)state energy(E(S_(1))),T_(1)state ener-gy(E(T_(1))),andΔE_(ST)using three different physical interpretations:adiabatic excitation ener-gy,vertical absorption energy,and vertical emission energy.We employed the time-depen-dent density functional theory(TDDFT)and delta self-consistent field(ΔSCF)methods to calculate E(S_(1)),E(T_(1)),andΔE_(ST)for 20 MR-TADF molecules reported in the literature.We compared these calculated values with experimental data obtained from fluorescence spec-troscopy at room-temperature(or 77 K)and phosphorescence spectroscopy conducted at 77 K.Our findings indicate that the vertical absorption energy at the S0 state minimum,deter-mined by theΔSCF method,accurately predicts the S_(1)state energy.Similarly,the vertical absorption energy at the S0 state minimum,calculated using the TDDFT method,effectively predicts the T_(1)state energy.TheΔE_(ST)derived from the difference between these two excita-tion energies exhibited the smallest mean absolute error of only 0.039 eV compared to the ex-perimental values.This combination represents the most accurate and cost-effective method reported to date for predicting theΔE_(ST)of MR-TADF molecules,and can be integrated into AI-driven inverse design workflows for new emitters. 展开更多
关键词 Organic light-emitting diode Multiple resonance thermally activated delayed fluorescence emitter Single-triplet energy gap Delta self-consistent field method Time-de-pendent density functional theory method
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Fourth Order Compact Finite Volume Methods for 1D Elliptic and Parabolic Equations on Non-uniform Meshes
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作者 ZHOU Lei WANG Feng WANG Tongke 《应用数学》 北大核心 2026年第2期342-359,共18页
This paper studies high order compact finite volume methods on non-uniform meshes for one-dimensional elliptic and parabolic differential equations with the Robin boundary conditions.An explicit scheme and an implicit... This paper studies high order compact finite volume methods on non-uniform meshes for one-dimensional elliptic and parabolic differential equations with the Robin boundary conditions.An explicit scheme and an implicit scheme are obtained by discretizing the equivalent integral form of the equation.For the explicit scheme with nodal values,the algebraic system can be solved by the Thomas method.For the implicit scheme with both nodal values and their derivatives,the system can be implemented by a prediction-correction procedure,where in the correction stage,an implicit formula for recovering the nodal derivatives is introduced.Taking two point boundary value problem as an example,we prove that both the explicit and implicit schemes are convergent with fourth order accuracy with respect to some standard discrete norms using the energy method.Two numerical examples demonstrate the correctness and effectiveness of the schemes,as well as the indispensability of using non-uniform meshes. 展开更多
关键词 Two point boundary value problem Parabolic equation Robin boundary condition Non-uniform mesh Fourth order compact finite volume scheme Predictioncorrection method Error estimate
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Data-Model Fusion Methods and Applications Toward Smart Manufacturing and Digital Engineering 被引量:1
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作者 Fei Tao Yilin Li +2 位作者 Yupeng Wei Chenyuan Zhang Ying Zuo 《Engineering》 2025年第12期36-50,共15页
As pivotal supporting technologies for smart manufacturing and digital engineering,model-based and data-driven methods have been widely applied in many industrial fields,such as product design,process monitoring,and s... As pivotal supporting technologies for smart manufacturing and digital engineering,model-based and data-driven methods have been widely applied in many industrial fields,such as product design,process monitoring,and smart maintenance.While promising,both methods have issues that need to be addressed.For example,model-based methods are limited by low computational accuracy and a high computational burden,and data-driven methods always suffer from poor interpretability and redundant features.To address these issues,the concept of data-model fusion(DMF)emerges as a promising solution.DMF involves integrating model-based methods with data-driven methods by incorporating big data into model-based methods or embedding relevant domain knowledge into data-driven methods.Despite growing efforts in the field of DMF,a unanimous definition of DMF remains elusive,and a general framework of DMF has been rarely discussed.This paper aims to address this gap by providing a thorough overview and categorization of both data-driven methods and model-based methods.Subsequently,this paper also presents the definition and categorization of DMF and discusses the general framework of DMF.Moreover,the primary seven applications of DMF are reviewed within the context of smart manufacturing and digital engineering.Finally,this paper directs the future directions of DMF. 展开更多
关键词 Data-model fusion Model-based methods Data-driven methods Smart manufacturing Digital engineering
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Mechanism analysis of effect of MgO on reduction swelling behaviour of iron pellets in CO/H_(2)atmosphere based on first-principles calculations
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作者 Hong-ming Long Jing-shu An +3 位作者 Xing-wang Li Ting Wu Sheng-ping He Jie Lei 《Journal of Iron and Steel Research International》 2025年第1期73-84,共12页
To explain the influence mechanism of MgO on the consolidation and reduction characteristics of roasted iron pellets,the properties and structure of pellets were investigated from multi-dimensions.It indicated that th... To explain the influence mechanism of MgO on the consolidation and reduction characteristics of roasted iron pellets,the properties and structure of pellets were investigated from multi-dimensions.It indicated that the MgO addition decreased the reduction swelling index(RSI)and reduction degree of pellets in both CO and H_(2)atmospheres.During the stepwise reduction process of Fe2O3→Fe3O4→FeO,the reduction behaviour of pellets in CO and H_(2)was similar,while the reduction rate of pellets in H_(2)atmosphere was almost twice as high as that in CO atmosphere.During the stepwise reduction process of FeO→Fe,the RSI of pellets showed a logarithmic increase in CO atmosphere and a linear decrease in H_(2)atmosphere.As investigated by first-principles calculations,C and Fe mainly formed chemical bonds,and the CO reduction process released energy,promoting the formation of iron whiskers.However,H and Fe produced weak physical adsorption,and the H_(2)reduction process was endothermic,inhibiting the generation of iron whiskers.With Mg2+doping in FexO,the nucleation region of iron whiskers expanded in CO reduction process,and the morphology of iron whiskers transformed from“slender”to“stocky,”reducing RSI of the pellets. 展开更多
关键词 MGO CO atmosphere H_(2)atmosphere Reduction degree Reduction swelling index First-principles calculation
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Novel adaptive IMEX two-step Runge-Kutta temporal discretization methods for unsteady flows
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作者 Xueyu QIN Jian YU +2 位作者 Xin ZHANG Zhenhua JIANG Chao YAN 《Chinese Journal of Aeronautics》 2025年第8期142-153,共12页
Efficient and accurate simulation of unsteady flow presents a significant challenge that needs to be overcome in computational fluid dynamics.Temporal discretization method plays a crucial role in the simulation of un... Efficient and accurate simulation of unsteady flow presents a significant challenge that needs to be overcome in computational fluid dynamics.Temporal discretization method plays a crucial role in the simulation of unsteady flows.To enhance computational efficiency,we propose the Implicit-Explicit Two-Step Runge-Kutta(IMEX-TSRK)time-stepping discretization methods for unsteady flows,and develop a novel adaptive algorithm that correctly partitions spatial regions to apply implicit or explicit methods.The novel adaptive IMEX-TSRK schemes effectively handle the numerical stiffness of the small grid size and improve computational efficiency.Compared to implicit and explicit Runge-Kutta(RK)schemes,the IMEX-TSRK methods achieve the same order of accuracy with fewer first derivative calculations.Numerical case tests demonstrate that the IMEX-TSRK methods maintain numerical stability while enhancing computational efficiency.Specifically,in high Reynolds number flows,the computational efficiency of the IMEX-TSRK methods surpasses that of explicit RK schemes by more than one order of magnitude,and that of implicit RK schemes several times over. 展开更多
关键词 Implicit-explicit temporal methods Two-step Runge-Kutta methods Adaptive algorithm Unsteady flows Navier-Stokes equations
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Advances in RNA contact prediction:a benchmark evaluation of computational methods
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作者 Ya-Lan Tan Cheng Guo +2 位作者 Jun-Jie Xu Ya-Zhou Shi Zhi-Jie Tan 《Communications in Theoretical Physics》 2025年第12期152-166,共15页
Ribonucleic Acid(RNA)contact prediction holds great significance for modeling RNA 3D structures and further understanding RNA biological functions.The rapid growth of RNA sequencing data has driven the development of ... Ribonucleic Acid(RNA)contact prediction holds great significance for modeling RNA 3D structures and further understanding RNA biological functions.The rapid growth of RNA sequencing data has driven the development of diverse computational methods for RNA contact prediction,and a benchmark evaluation of these methods remains essential.In this work,we first classified RNA contact prediction methods into statistical inference-based and neural networkbased ones.We then evaluated eight state-of-the-art methods on three test sets:a sequencediverse set,a structurally non-redundant set and a CASP RNA targets set.Our evaluation shows that for identifying non-local and long-range contacts,neural network-based methods outperform statistical inference-based ones,with SPOT-RNA-2D achieving the best performance,followed by CoCoNet and RNAcontact.However,for identifying the long-range tertiary contacts,which are vital for stabilizing RNA tertiary structure,statistical inference-based methods exhibit superior performance with GREMLIN emerging as the top performer.This work provides a comprehensive benchmarking of RNA contact prediction methods,highlighting their strengths and limitations to guide further methodological improvements and applications in RNA structure modeling. 展开更多
关键词 RNA contact prediction neural network-based methods statistical inference-based methods long-range tertiary contacts
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Development prospects of residual stress detection methods
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作者 Xin LI Hanjun GAO Qiong WU 《Chinese Journal of Aeronautics》 2025年第7期601-603,共3页
In the aerospace field, residual stress directly affects the strength, fatigue life and dimensional stability of thin-walled structural components, and is a key factor to ensure flight safety and reliability. At prese... In the aerospace field, residual stress directly affects the strength, fatigue life and dimensional stability of thin-walled structural components, and is a key factor to ensure flight safety and reliability. At present, research on residual stress at home and abroad mainly focuses on the optimization of traditional detection technology, stress control of manufacturing process and service performance evaluation, among which research on residual stress detection methods mainly focuses on the improvement of the accuracy, sensitivity, reliability and other performance of existing detection methods, but it still faces many challenges such as extremely small detection range, low efficiency, large error and limited application range. 展开更多
关键词 residual stress flight safety reliability detection methods optimization traditional detection technology residual stress detection methods service performance evaluation IMPROVEMENT stress control
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