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Probing the electric double layer structure at nitrogen-doped graphite electrodes by constant-potential molecular dynamics simulations

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Journal of Energy Chemistry 2024年第6期93卷 299-305,I0008页

作者： Legeng Yu Nan Yao Yu-Chen gao Zhong-Heng Fu Bo Jiang Ruiping li Cheng Tang xiang Chen Tsinghua Center for Green Chemical Engineering Electrification(CCEE) Department of Chemical EngineeringTsinghua UniversityBeijing 100084China Beijing Advanced Innovation Center for Materials Genome Engineering Institute for Advanced Materials and TechnologyUniversity of Science and Technology BeijingBeijing 100083China National Materials Corrosion and Protection Data Center University of Science and Technology BeijingBeijing 100083China Ordos Carbon Neutral Research and Application Co. Ltd.Ordos 017010Inner Mongoli1China Institute for Carbon Neutrality Tsinghua UniversityBeijing 100084China Center for Next-Generation Energy Materials and School of Chemical Engineering Sungkyunkwan University2066 Seobu-roJangan-guSuwon-siGyeonggi-do 16419Republic of Korea

Electric double layer(EDL)is a critical topic in electrochemistry and largely determines the working performance of lithium batteries.However,atomic insights into the EDL structures on heteroatom-modified graphite anodes and EDL evolution with electrode potential are very lacking.Herein,a constant-potential molecular dynamics(CPMD)method is proposed to probe the EDL structure under working conditions,taking N-doped graphite electrodes and carbonate electrolytes as an example.An interface model was developed,incorporating the electrode potential and atom electronegativities.As a result,an insightful atomic scenario for the EDL structure under varied electrode potentials has been established,which unveils the important role of doping sites in regulating both the EDL structures and the following electrochemical reactions at the atomic level.Specifically,the negatively charged N atoms repel the anions and adsorb li~+at high and low potentials,respectively.Such preferential adsorption suggests that Ndoped graphite can promote li~+desolvation and regulate the location of li~+deposition.This CPMD method not only unveils the mysterious function of N-doping from the viewpoint of EDL at the atomic level but also applies to probe the interfacial structure on other complicated electrodes.

关键词： lithium batteries Graphite N-doping Electric double layer Molecular dynamics Constant potential method Electrode potential

Calcium carbonate promotes the formation and stability of soil macroaggregates in mining areas of China

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Journal of Integrative Agriculture 2024年第3期23卷 1034-1047页

作者： Junyu Xie Jianyong gao Hanbing Cao Jiahui li xiang Wang Jie Zhang Huisheng Meng Jianping Hong Tingliang li Minggang Xu College of Resources and Environment Shanxi Agricultural UniversityTaigu 030801China Shanxi Province Key Laboratory of Soil Environment and Nutrient Resources Taiyuan 030031China College of Land Science and Technology China Agricultural UniversityBeijing 100193China

We studied changes in the concentrations of aggregate-cementing agents after different reclamation times and with different fertilization regimes,as well as the formation mechanism of aggregates in reclaimed soil,to provide a theoretical basis for rapid reclamation of soil fertility in the subsidence area of coal mines in Shanxi Province,China.In this study,soil samples of 0–20 cm depth were collected from four fertilization treatments of a longterm experiment started in 2008:no fertilizer (CK),inorganic fertilizer (NPK),chicken manure compost (M),and50%inorganic fertilizer plus 50%chicken manure compost (MNPK).The concentrations of cementing agents and changes in soil aggregate size distribution and stability were analysed.The results showed that the formation of>2 mm aggregates,the aggregate mean weight diameter (MWD),and the proportion of>0.25 mm water-stable aggregates (WR_(0.25)) increased significantly after 6 and 11 years of reclamation.The concentration of organic cementing agents tended to increase with reclamation time,whereas free iron oxide (Fed) and free aluminium oxide(Ald) concentrations initially increased but then decreased.In general,the MNPK treatment signi?cantly increased the concentrations of organic cementing agents and CaCO_(3),and CaCO_(3) increased by 60.4%at 11 years after reclamation.Additionally,CaCO_(3) had the greatest effect on the stability of aggregates,promoting the formation of>0.25 mm aggregates and accounting for 54.4%of the variance in the proportion and stability of the aggregates.It was concluded that long-term reclamation is bene?cial for improving soil structure.The MNPK treatment was the most effective measure for increasing maize grain yield and concentration of organic cementing agents and CaCO_(3).

关键词： reclamation time manure combined with inorganic fertilizer soil aggregate stability cementing agents CaCO_(3)

Genetic and lipidomic analyses reveal the key role of lipid metabolism for cold tolerance in maize

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Journal of Genetics and Genomics 2024年第3期51卷 326-337页

作者： Lei gao Haifang Jiang Minze li Danfeng Wang Hongtao xiang Rong Zeng limei Chen Xiaoyan Zhang Jianru Zuo Shuhua Yang Yiting Shi State Key Laboratory of Plant Environmental Resilience College of Biological SciencesFrontiers Science Center for Molecular Design BreedingCenter for Crop Functional Genomics and Molecular BreedingChina Agricultural UniversityBeijing 100193China State Key Laboratory of Wheat&Maize Crop Science College of Life SciencesHenan Agricultural UniversityZhengzhouHenan 450002China State Key Laboratory of Plant Genomics Institute of Genetics and Developmental BiologyChinese Academy of SciencesBeijing 100101China University of Chinese Academy of Sciences Beijing 100049China Suihua Branch of Heilongjiang Academy of Agricultural Machinery Sciences SuihuaHeilongjiang 152052China

lipid remodeling is crucial for cold tolerance in plants.However,the precise alternations of lipidomics during cold responses remain elusive,especially in maize(Zea mays L.).In addition,the key genes responsible for cold tolerance in maize lipid metabolism have not been identified.Here,we integrate lipidomic,transcriptomic,and genetic analysis to determine the profile of lipid remodeling caused by cold stress.We find that the homeostasis of cellular lipid metabolism is essential for maintaining cold tolerance of maize.Also,we detect 210 lipid species belonging to 13 major classes,covering phospholipids,glycerides,glycolipids,and free fatty acids.Various lipid metabolites undergo specific and selective alterations in response to cold stress,especially mono-/di-unsaturated lysophosphatidic acid,lysophosphatidylcholine,phosphatidylcholine,and phosphatidylinositol,as well as polyunsaturated phosphatidic acid,monogalactosyldiacylglycerol,diacylglycerol,and triacylglycerol.In addition,we identify a subset of key enzymes,including ketoacyl-acyl-carrier protein synthase II(KAS II),acyl-carrier protein 2(ACP2),male sterility33(Ms33),and stearoyl-acyl-carrier protein desaturase 2(SAD2)involved in glycerolipid biosynthetic pathways are positive regulators of maize cold tolerance.These results reveal a comprehensive lipidomic profile during the cold response of maize and provide genetic resources for enhancing cold tolerance in crops.

关键词： Maize Cold stress lipid metabolism Transcriptome lipidomic

Iron–doped bismuth oxybromides as visible-light-responsive Fenton catalysts for the degradation of atrazine in aqueous phases

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Journal of Environmental Sciences 2024年第3期137卷 321-332页

作者： Yong-li Cai Yu-Hang Xu Ji-Zun xiang Zhi-Qiang Zhang Qiu-xiang He Ya-Feng li Jian Lü Fujian Provincial Key Laboratory of Soil Environmental Health and Regulation College of Resources and EnvironmentFujian Agriculture and Forestry UniversityFuzhou 350002China State Key Laboratory of Photocatalysis on Energy and Environment Fuzhou UniversityFuzhou 350116China

Pesticides and its degradation products,being well–known residues in soil,have recently been detected in many water bodies as pollutants of emerging concerns,and thus there is a contemporary demand to develop viable and cost–effective techniques for the removal of related organic pollutants in aqueous phases.Herein,a visible-light-responsive Fenton system was constructed with iron–doped bismuth oxybromides(Fe–BiOBr)as the catalysts.Taking the advantage of sustainable Fe(Ⅲ)/Fe(Ⅱ)conversion and optimized H_(2)O_(2)utilization,the optimal Fe–BiOBr–2 catalyst showed an excellent atrazine removal efficiency of 97.61%in 120 min,which is superior than the traditional homogeneous Fenton and the majority of heterogeneous processes documented in the literature.In this photo–Fenton system,hydroxyl(·OH)and superoxide(·O_(2)^(-))radicals were dominant active species contributed to the oxidative degradation of atrazine.Due to the production of various active radicals,five degradation pathways were proposed based on the identification of intermediates and degradation products.Overall,this work not only demonstrates a fundamental insight into creating highly efficient and atom economic photo-Fenton systems,but also provides a complementary strategy for the treatment of organic pollutants in water.

关键词： Bismuth oxybromide Photo–Fenton Atrazine Catalytic degradation

All laser direct writing process for temperature sensor based on graphene and silver

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Frontiers of Optoelectronics 2024年第1期17卷 45-55页

作者： Qi li Ruijie Bai lianbo Guo Yang gao Shanghai Key Laboratory of Intelligent Sensing and Detection Technology School of Mechanical and Power EngineeringEast China University of Science and TechnologyShanghai 200237China North Automatic Control Technology Institute Taiyuan 030006China Wuhan National Laboratory for Optoelectronics Huazhong University of Science&TechnologyWuhan 430074China

A highly sensitive temperature sensing array is prepared by all laser direct writing(LDW)method,using laser induced silver(liS)as electrodes and laser induced graphene(liG)as temperature sensing layer.A finite element analysis(FEA)photothermal model incorporating a phase transition mechanism is developed to investigate the relationship between laser parameters and liG properties,providing guidance for laser processing parameters selection with laser power of 1–5 W and laser scanning speed(greater than 50 mm/s).The deviation of simulation and experimental data for widths and thickness of liG are less than 5%and 9%,respectively.The electrical properties and temperature responsiveness of liG are also studied.By changing the laser process parameters,the thickness of the liG ablation grooves can be in the range of 30–120μm and the resistivity of liG can be regulated within the range of 0.031–67.2Ω・m.The percentage temperature coefficient of resistance(TCR)is calculated as−0.58%/°C.Furthermore,the FEA photothermal model is studied through experiments and simulations data regarding liS,and the average deviation between experiment and simulation is less than 5%.The liS sensing samples have a thickness of about 14μm,an electrical resistivity of 0.0001–100Ω・m is insensitive to temperature and pressure stimuli.Moreover,for a liS-liG based temperature sensing array,a correction factor is introduced to compensate for the liG temperature sensing being disturbed by pressure stimuli,the temperature measurement difference is decreased from 11.2 to 2.6°C,indicating good accuracy for temperature measurement.

关键词： Laser direct writing Temperature sensor Finite element analysis Laser induced graphene Laser induced silver

Differences and Correlations of Morphological and Hemodynamic Parameters between Anterior Circulation Bifurcation and Side-wall Aneurysms

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Current Medical Science 2024年第2期44卷 391-398页

作者： Kai-kai GUO Chang-ya liU gao-hui li Jian-ping xiang Xiao-chang LENG Yi-ke CAI Xue-bin HU Department of Neurosurgery Union HospitalTongji Medical CollegeHuazhong University of Science and TechnologyWuhan 430022China Department of Emergency Longhua HospitalShanghai University of Traditional Chinese MedicineShanghai 200032China Artery Flow Technology Co. Ltd.Hangzhou 310051China

Objective:The objective of this research was to explore the difference and correlation of the morphological and hemodynamic features between sidewall and bifurcation aneurysms in anterior circulation arteries,utilizing computational fluid dynamics as a tool for analysis.Methods:In line with the designated inclusion criteria,this study covered 160 aneurysms identified in 131 patients who received treatment at Union Hospital of Tongji Medical College,Huazhong University of Science and Technology,China,from January 2021 to September 2022.Utilizing follow-up digital subtraction angiography(DSA)data,these cases were classified into two distinct groups:the sidewall aneurysm group and the bifurcation aneurysm group.Morphological and hemodynamic parameters in the immediate preoperative period were meticulously calculated and examined in both groups using a three-dimensional DSA reconstruction model.Results:No significant differences were found in the morphological or hemodynamic parameters of bifurcation aneurysms at varied locations within the anterior circulation.However,pronounced differences were identified between sidewall and bifurcation aneurysms in terms of morphological parameters such as the diameter of the parent vessel(Dvessel),inflow angle(θF),and size ratio(SR),as well as the hemodynamic parameter of inflow concentration index(ICI)(P0.5,Plinical tool for promptly distinguishing

关键词： sidewall bifurcation unruptured aneurysms computational fluid dynamics

Knowledge-embedded spatio-temporal analysis for euploidy embryos identification in couples with chromosomal rearrangements

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Chinese Medical Journal 2024年第6期137卷 694-703页

作者： Fangying Chen xiang Xie Du Cai Pengxiang Yan Chenhui Ding Yangxing Wen Yanwen Xu Feng gao Canquan Zhou Guanbin li Qingyun Mai Reproductive Medicine Center The First Affiliated Hospital of Sun Yat-sen UniversityGuangzhouGuangdong 510080China Guangdong Provincial Key Laboratory of Reproductive Medicine GuangzhouGuangdong 510080China School of Computer Science and Engineering Sun Yat-sen UniversityGuangzhouGuangdong 510006China Department of General Surgery(Colorectal Surgery) The Sixth Affiliated Hospital of Sun Yat-sen UniversityGuangzhouGuangdong 510655China Guangdong Provincial Key Laboratory of Colorectal and Pelvic Floor Diseases The Sixth Affiliated HospitalSun Yat-sen UniversityGuangzhouGuangdong 510655China Biomedical Innovation Center The Sixth Affiliated HospitalSun Yat-sen UniversityGuangzhouGuangdong 510655China Shanghai Artificial Intelligence Laboratory Shanghai 200232China

Background:The goal of the assisted reproductive treatment is to transfer one euploid blastocyst and to help infertile women giving birth one healthy neonate.Some algorithms have been used to assess the ploidy status of embryos derived from couples with normal chromosome,who subjected to preimplantation genetic testing for aneuploidy(PGT-A)treatment.However,it is currently unknown whether artificial intelligence model can be used to assess the euploidy status of blastocyst derived from populations with chromosomal rearrangement.Methods:From February 2020 to May 2021,we collected the whole raw time-lapse videos at multiple focal planes from in vitro cultured embryos,the clinical information of couples,and the comprehensive chromosome screening results of those blastocysts that had received PGT treatment.Initially,we developed a novel deep learning model called the Attentive Multi-Focus Selection Network(AMSNet)to analyze time-lapse videos in real time and predict blastocyst formation.Building upon AMSNet,we integrated additional clinically predictive variables and created a second deep learning model,the Attentive Multi-Focus Video and Clinical Information Fusion Network(AMCFNet),to assess the euploidy status of embryos.The efficacy of the AMCFNet was further tested in embryos with parental chromosomal rearrangements.The receiver operating characteristic curve(ROC)was used to evaluate the superiority of the model.Results:A total of 4112 embryos with complete time-lapse videos were enrolled for the blastocyst formation prediction task,and 1422 qualified blastocysts received PGT-A(n=589)or PGT for chromosomal structural rearrangement(PGT-SR,n=833)were enrolled for the euploidy assessment task in this study.The AMSNet model using seven focal raw time-lapse videos has the best real-time accuracy.The real-time accuracy for AMSNet to predict blastocyst formation reached above 70%on the day 2 of embryo culture,and then increased to 80%on the day 4 of embryo culture.Combing with 4 clinical features of couples,the AUC of A

关键词： Euploidy status Embryo Time-lapse imaging Deep learning Spatio-temporal analysis Preimplantation genetic testing for chromosomal structural rearrangement

Electrostatic removal of ultrafine carbon black with square-grooved collecting plates:Insights for capturing black carbon emitted from ships

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Journal of Environmental Sciences 2024年第2期136卷 559-569页

作者： Zhicheng Wu YifanWang lingyu Shao Hao Zhang Haobo Dai Haidong Fan Chenghang Zheng xiang gao State Key Lab of Clean Energy Utilization State Environmental Protection Engineering Center for Coal-Fired Air Pollution ControlZhejiang UniversityHangzhou 310027China Department of Earth and Environmental Sciences University of ManchesterOxford RoadUnited Kingdom Zhejiang Tiandi Environmental Protection Engineering Co. Ltd.Hangzhou 310012China Baima Lake Laboratory(Zhejiang Provincial Laboratory of Energy and Carbon Neutrality) Hangzhou 310000China

Ships and other mobile pollution sources emitted massive ultrafine and low-resistivity particles containing black carbon(BC),which were harmful to human health and were difficult to capture by conventional electrostatic precipitators(ESPs).In this study,nanoscale carbon black was adopted as simulated particles(SP)with similar physicochemical properties for black carbon emitted from ships(SP-BC)to investigate the feasibility of using an ESP with square-grooved collecting plates for the removal of SP-BC at low backpressures.The increased applied voltage significantly improved the total collection of SP-BC whereas may also promote the conversion of relatively larger particle size SP-BC into nano-size below 20nm.The outlet number concentration of SP-BC under 27 kV at 130℃was three times that of the inlet.While the reduction of the flow rate could strengthen the capture of SP-BC below20 nm,and under the combined action of low flow rate and maximum applied voltage,the collection efficiency of 20-100 nm SP-BC could exceed 90%.In addition,the escape and capture characteristics of SP-BC under long-term rapping were revealed.The square-grooved collecting plate could effectively restrain the re-entrainment of collected SP-BC generated by rapping,and the nanoscale SP-BC was trapped in the grooves after rapping.The results could provide insights into the profound removal of massive nanoscale black carbon emissions from mobile sources.

关键词： Simulated ship black carbon Electrostatic removal Square-grooved collecting plate Long-term rapping

Sequential pyrolysis for understanding specific influence of cellulose- and lignin-derived volatiles on properties of counterpart char

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Green Chemical Engineering 2024年第2期5卷 222-235页

作者： Yuewen Shao Chao li Mengjiao Fan Guoming gao Stelgen Inkoua lijun Zhang Shu Zhang Jun xiang Song Hu Xun Hu School of Material Science and Engineering University of JinanJinan250022China Joint International Research Laboratory of Biomass Energy and Materials College of Materials Science and EngineeringNanjing Forestry UniversityNanjing210037China State Key Laboratory of Coal Combustion Huazhong University of Science and Technology430074China

Interactions of cellulose-and lignin-derived intermediates have been well documented during pyrolysis of lignocellulosic biomass.The reaction network for the interactions is rather complex,as cellulose-derived volatiles could interact/react with not only lignin-derived volatiles but also lignin-derived char and vice versa.To probe specifically the impacts of cellulose-derived volatiles on the lignin-derived char or the opposite,herein the sequential pyrolysis was performed by arranging cellulose in the upper bed with lignin in the lower bed or lignin above with cellulose below at 350 and 650℃,respectively.The results indicated that the sequential pyrolysis of cellulose→lignin or lignin→cellulose at 350℃induced increased char yield from formation of carbonaceous deposits via volatiles-char interactions.Compared with the lignin-derived volatiles,the cellulose-derived volatiles,especially aldehyde fractions,were more reactive towards the lignin-derived char at 350℃,forming oxygen-rich lignin-derived char with a higher yield,an abundance of aliphatic structures and consequently lower thermal stability.In sequential pyrolysis of lignin→cellulose,more aromatics-rich species were deposited on cellulose-derived char,but the lignin-derived volatiles were less reactive for enhancing the char yield.At 650℃,instead of polymerisation of the volatiles on the char,either the cellulose-or lignin-derived char catalyzed the cracking of the counterpart volatiles to remove the aliphatic functionalities,which made the char more aromatic and thermally more stable.

关键词： Cellulose lignin Sequential pyrolysis Char Interaction