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基于ReaxFF反应力场的多元金属氧化物（MMO）MoVNbTeO结构解析及丙烯氨氧化制丙烯腈的催化机理研究

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基于ReaxFF反应力场的多元金属氧化物（MMO）MoVNbTeO结构解析及...

A holistic approach to improving safety for battery energy storage systems

第十六届全国分子筛大会

作者：刘连池孙淮 jonathan e.mueller Robert J.Nielsen William A Goddard III 上海交通大学化学化工学院学院 Materials and Process Simulation Center California Institute of Technology

＜正＞多元金属氧化物（MMO）Mo VNb Te O是工业上丙烯制丙烯腈重要的催化剂。但是由于晶体结构中的多个位点由Mo,V,Nb混合占据,难以获得晶体结构中各金属的确切分布,从而难以对催化机理进行研究。我们运用Reax FF反应力场和蒙特卡洛-...

＜正＞多元金属氧化物（MMO）Mo VNb Te O是工业上丙烯制丙烯腈重要的催化剂。但是由于晶体结构中的多个位点由Mo,V,Nb混合占据,难以获得晶体结构中各金属的确切分布,从而难以对催化机理进行研究。我们运用Reax FF反应力场和蒙特卡洛-反应动力学（Reax FF-MC-RD）算法对多元金属氧化物Mo VNb Te O的结构进行了解析,并在此基础上对丙烯氨氧化制丙烯腈的催化反应机理做了初步探讨。

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Journal of energy Chemistry 2024年第5期92卷 422-439页

作者： James Close jonathan e.Barnard Y.M.John Chew Semali Perera Department of Chemical engineering Centre for DigitalManufacturing&DesignUniversity of BathBath BA27AYUK ioMosaic International Limited 16-18 Queen SquareBath BA12HNUK

The integration of battery energy storage systems(BeSS)throughout our energy chain poses concerns regarding safety,especially since batteries have high energy density and numerous BeSS failure events have *** spread adoption will only increase the prevalence of these failure events unless there is a step change in the management and design of *** understand the causes of failure,the main challenges of BeSS safety are *** consequences and failure events are discussed,including specific focus on the chain of events causing thermal runaway,and a case study of a BeSS explosion in Surprise Arizona is *** on the technology and past events,a paradigm shift is required to improve BeSS *** this review,a holistic approach is *** combines currently adopted approaches including battery cell testing,lumped cell mathematical modelling,and calorimetry,alongside additional measures taken to ensure BeSS safety including the requirement for computational fluid dynamics and kinetic modelling,assessment of installation level testing of the full BeSS system and not simply a single cell battery test,hazard and layers of protection analysis,gas chromatography,and composition *** holistic approach proposed in this study aims to address challenges of BeSS safety and form the basis of a paradigm shift in the safety management and design of these systems.

关键词： energy storagesystems Process safety Battery safety Thermal safety

Mixed iridium-nickel oxides supported on antimony-doped tin oxide as highly efficient and stable acidic oxygen evolution catalysts

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Materials Futures 2024年第1期3卷 165-180页

作者： jonathan Ruiz esquius Alec P LaGrow Haiyan Jin Zhipeng Yu Ana Araujo Rita Marques Adélio Mendes Lifeng Liu Clean energy Cluster International Iberian Nanotechnology LaboratoryAv.Mestre JoséVeigaBraga 4715-330Portugal Carbon Science and Technology Institute INCAR-CSICFrancisco Pintado Fe 26Oviedo 33011Spain Scientific Imaging Section Okinawa Institute of Science and Technology Graduate UniversityKunigami-gunOkinawa 904-0412Japan Songshan Lake Materials Laboratory Dongguan 523808People’s Republic of China Laboratory for Process engineering EnvironmentBiotechnology and EnergyFaculty of EngineeringUniversity of PortoRua Dr Roberto FriasPorto 4200-465Portugal Associate Laboratory in Chemical engineering Faculty of EngineeringUniversity of PortoRua Dr Roberto FriasPorto 4200-465Portugal.

Proton exchange membrane(PeM)water electrolysis represents a promising technology for green hydrogen production,but its widespread deployment is greatly hindered by the indispensable usage of platinum group metal catalysts,especially iridium(Ir)based materials for the energy-demanding oxygen evolution reaction(OeR).Herein,we report a new sequential precipitation approach to the synthesis of mixed Ir-nickel(Ni)oxy-hydroxide supported on antimony-doped tin oxide(ATO)nanoparticles(IrNiyO_(x)/ATO,20 wt.%(Ir+Ni),y=0,1,2,and 3),aiming to reduce the utilisation of scarce and precious Ir while maintaining its good acidic OeR *** tested in strongly acidic electrolyte(0.1 M HClO_(4)),the optimised IrNi1Ox/ATO shows a mass activity of 1.0 mAµgIr^(−1) and a large turnover frequency of 123 s^(−1) at an overpotential of 350 mV,as well as a comparatively small Tafel slope of 50 mV dec^(−1),better than the IrOx/ATO control,particularly with a markedly reduced Ir loading of only 19.7µgIr cm^(−2).Importantly,IrNi1O_(x)/ATO also exhibits substantially better catalytic stability than other reference catalysts,able to continuously catalyse acidic OeR at 10 mA cm^(−2) for 15 h without obvious *** in-situ synchrotron-based x-ray absorption spectroscopy confirmed that the Ir^(3+)/Ir^(4+)species are the active sites for the acidic ***,the performance of IrNi1Ox/ATO was also preliminarily evaluated in a membrane electrode assembly,which shows better activity and stability than other reference *** IrNi1Ox/ATO reported in this work is a promising alternative to commercial IrO_(2) based catalysts for PeM electrolysis.

关键词： mixed oxides oxygen evolution reaction polymer electrolyte membrane antimony doped tin oxide membrane electrode assembly

electrocatalytic CO_(2) reduction to C_(2)H_(4): From lab to fab

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Journal of energy Chemistry 2024年第3期90卷 540-564,I0012页

作者： Zeyu Guo Fabao Yang Xiaotong Li Huiwen Zhu Hainam Do Kam Loon Fow jonathan D.Hirst Tao Wu Qiulin Ye Yaqi Peng Hao Bin Wu Angjian Wu Mengxia Xu Department of Chemical and environmental engineering and New Materials InstituteUniversity of Nottingham Ningbo ChinaNingbo 315100ZhejiangChina Key Laboratory of Carbonaceous Waste Processing and Process Intensification of Zhejiang Province University of Nottingham Ningbo ChinaNingbo 315100ZhejiangChina Nottingham Ningbo China Beacons of excellence Research and Innovation Institute University of Nottingham Ningbo ChinaNingbo 315100ZhejiangChina State Key Laboratory of Clean energy Utilization Department of Energy EngineeringZhejiang UniversityHangzhou 310027ZhejiangChina Institute for Composites Science Innovation(InCSI)and State Key Laboratory of Silicon and Advanced Semiconductor Materials School of Materials Science and EngineeringZhejiang UniversityHangzhou 310027ZhejiangChina School of Chemistry University of NottinghamUniversity ParkNottingham NG72RDUK Baima Lake Laboratory Hangzhou 310053ZhejiangChina

The global concerns of energy crisis and climate change,primarily caused by carbon dioxide(CO_(2)),are of utmost ***,the electrocatalytic CO_(2) reduction reaction(CO_(2)RR) to high value-added multi-carbon(C_(2+)) products driven by renewable electricity has emerged as a highly promising solution to alleviate energy shortages and achieve carbon *** these C_(2+) products,ethylene(C_(2)H_(4))holds particular importance in the petrochemical ***,this review aims to establish a connection between the fundamentals of electrocatalytic CO_(2) reduction reaction to ethylene(CO_(2)RRto-C_(2)H_(4)) in laboratory-scale research(lab) and its potential applications in industrial-level fabrication(fab).The review begins by summarizing the fundamental aspects,including the design strategies of high-performance Cu-based electrocatalysts and advanced electrolyzer ***,innovative and value-added techniques are presented to address the inherent challenges encountered during the implementations of CO_(2)RR-to-C_(2)H_(4) in industrial ***,case studies of the technoeconomic analysis of the CO_(2)RR-to-C_(2)H_(4) process are discussed,taking into factors such as costeffectiveness,scalability,and market *** review concludes by outlining the perspectives and challenges associated with scaling up the CO_(2)RR-to-C_(2)H_(4) *** insights presented in this review are expected to make a valuable contribution in advancing the CO_(2)RR-to-C_(2)H_(4) process from lab to fab.

关键词： CO_(2) electroreduction reaction ethylene Gas diffusion electrode Machine learning Density functional theory Techno-economic analysis

Recovery rates of persistent post-COVID-19 olfactory dysfunction using psychophysical assessment:A longitudinal cohort study

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World Journal of Otorhinolaryngology-Head and Neck Surgery 2024年第2期10卷 79-87页

作者： Jeremy P.Tervo Patricia T.Jacobson Brandon J.Vilarello Tiana M.Saak Francesco F.Caruana Liam W.Gallagher Joseph B.Gary David A.Gudis Paule V.Joseph D.P.Devanand Terry e.Goldberg jonathan B.Overdevest Columbia University Vagelos College of Physicians and Surgeons New YorkNew YorkUSA Department of Otolaryngology-Head and Neck Surgery New York-Presbyterian/Columbia University Irving Medical CenterNew YorkNew YorkUSA Department of Otolaryngology-Head and Neck Surgery University of PittsburghPittsburghPennsylvaniaUSA Department of Otolaryngology-Head and Neck Surgery University of MinnesotaMinneapolisMinnesotaUSA National Institute of Alcohol Abuse and Alcoholism Section of Sensory Science and Metabolism&National Institute of Nursing ResearchBethesdaMarylandUSA New York-Presbyterian/Columbia University Irving Medical Center New YorkNew YorkUSA

Objectives:Persistent olfactory dysfunction(OD)following loss of smell associated with SARS-CoV-2 infection is a major feature of long *** on the prevalence of persistent OD predominantly rely on self-reported olfactory *** studies have tracked longitudinal rates of recovery using psychophysical assessment among patients presenting for evaluation of persistent OD beyond a window of acute *** anchored in standardized testing methods are needed to counsel patients who fail to acutely regain their sense of *** study aims to quantify the degree of persistent OD in post-COVID-19 patients who experience subjective and psychophysical ***:We grouped participants presenting for OD evaluation into cohorts based on both subjective and psychophysical olfactory status at a baseline assessment and assessed their olfactory abilities with a visual analogue scale and the Sniffin'Sticks extended test at baseline and 1-year time *** had confirmed a history of COVID-19 by lab evaluation or clinical diagnosis if lab evaluation was not ***:Baseline olfactory evaluation was completed by 122 participants,53 of whom completed the 1-year follow-up *** participants presenting with perceived OD,74.5%had confirmed psychophysical OD at baseline,with 55.1%at 1-year *** had reliable trends in self-rated versus psychophysically tested olfactory function at both time *** total threshold,discrimination,and identification(TDI)score improved by+3.25 points in the cohort with psychophysical OD(p=0.0005),with this improvement largely attributable to an increase in median threshold scores(+2.75 points;p=0.0004).Conclusions:OD persists in a significant number of patients who fail to acutely recovery their sense of smell after COVID-19,with many demonstrating lingering deficits at *** in threshold,but not discrimination or identification,most significantly mediate improvement

关键词： long COVID olfaction post-COVID condition smell dysfunction

encapsulated Fe(IV)Molecular Complex for Photoacoustic Imaging

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CCS Chemistry 2024年第5期6卷 1184-1197页

作者： Ye Xu Chao Li Zhong-Yu Yu Jiamin Wang Zhaoyang Liu Chao Jiang Zhen-Feng Chen Xiaoyu Wu Ming-Xing Li Hong Yang Zhao-Xi Wang jonathan L.Sessler Department of Chemistry Center for Supramolecular Chemistry and CatalysisInnovative Drug Research CenterShanghai UniversityShanghai 200444 College of Chemistry and Materials Science Shanghai Key Laboratory of Rare Earth Functional MaterialsShanghai Frontiers Science Center of Biomimetic CatalysisShanghai Normal UniversityShanghai 200234 Sijing Community Health Service Center of Songjiang District Shanghai 201601 Key Laboratory for Chemistry and Molecular engineering of Medicinal Resources Guangxi Normal UniversityGuilin 541004 Department of Chemistry The University of Texas at AustinAustinTexas 78712-1224

stable neutral Fe(IV)complex(Fe-HDCL),readily accessible on the g scale,was found to possess high water solubility and good stability(<5%degradation over 4 h upon photoirradiation).Fe-HDCL is green and absorbs light e... 详细信息

stable neutral Fe(IV)complex(Fe-HDCL),readily accessible on the g scale,was found to possess high water solubility and good stability(egradation over 4 h upon photoirradiation).Fe-HDCL is green and absorbs light effectively in the visible region(500–800 nm)with aλmax at 650 nm(ɛ=7830 M^(−1)cm^(−1)).Fe-HDCL also exhibits photothermal(PT)behavior comparable to single-wall carbon nanotubes in the solid *** aqueous solution,high PT conversion(η=72.6%)is achieved,and a strong hyperthermia-based inhibition of cell growth is observed upon subjecting Fe-HDCL to near-infrared 730 nm laser *** biological studies in vitro and in vivo confirmed that Fe-HDCL is biocompatible,clears readily,and allows the visual detection of blood *** subjecting mice to intravenous injection at low doses(e.g.,50μmol·kg^(−1)),Fe-HDCL also permits the photoacoustic(PA)imaging of kidneys and the evaluation of renal fibrosis in mouse *** addition,Fe-HDCL allows PA-based imaging of brain tissues,presumably reflecting its ability to pass through the blood-brain *** thus propose that Fe-HDCL has a role to play as PT agent and as a photodiagnostic.

关键词： stable Fe(IV)complex blood-brain barrier molecular cage photoacoustic imaging renal fibrosis

Non-exercise estimated cardiorespiratory fitness and cancer incidence:The NIH-AARP diet and health study

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运动与健康科学(英文) 2023年第6期12卷 739-746页

作者： Baruch Vainshelboim jonathan Myers Charles eMatthews Center for Tobacco Research Division of Medical OncologyDepartment of Internal MedicineThe Ohio State UniversityColumbusOH 43214USA Cardiology Division Veterans Affairs Palo Alto Health Care System/Stanford UniversityPalo AltoCA 94304USA Metabolic epidemiology Branch Division of Cancer Epidemiology and GeneticsNational Cancer InstituteRockvilleMD 20850USA

Background Non-exercise estimated cardiorespiratory fitness(Nee-CRF)has been shown to be associated with mortality,although its association with cancer incidence is *** study aimed to assess the prospective association between Nee-CRF and cancer incidence in a large cohort of men and *** The National Institutes of Health-American Association of Retired Persons diet and health study is a prospective cohort that included 402,548 participants aged 50–71 years who were free from cancer at baseline(1995–1996)(men(n=238,835)and women(n=163,713))and were followed until December 31,*** exposure variable was Nee-CRF expressed in metabolic ***-CRF was estimated using a validated equation of self-reported predictors on demographics and lifestyle behaviors derived from baseline *** outcomes were total cancer incidence and incidence of prostate,breast,lung,and colorectal *** proportional hazards models were analyzed for the association between Nee-CRF and cancer incidence outcomes adjusted for established cancer risk *** During 13.7±3.2 years of follow-up(mean±SD),64,344 men and 31,315 women developed a new *** every 1-metabolic equivalent higher Nee-CRF,the hazard ratios and 95%confidence intervals(95%CIs)were 0.96(95%CI:0.94–0.97)and 0.88(95%CI:0.84–0.92)of total and colorectal cancer incidence among men,and 0.95(95%CI:0.93–0.97)and 0.94(95%CI:0.91–0.97)of total and breast cancer incidence among women,respectively(all pee-CRF was not associated with incidence of prostate and lung cancers in men or colorectal and lung cancers in *** These results suggest that higher CRF levels,as assessed by the applied non-exercise estimated method,may provide preventive benefits against the development of cancer,while low CRF could potentially serve as a modifiable cancer risk *** Nee-CRF into screening paradigms and referring low-fit individuals to improve CRF could complemen

关键词： Aerobic capacity Breast cancer Cancer risk Colorectal cancer VO_(2max)

Silicon-integrated nonlinear Ⅲ-Ⅴ photonics

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Photonics Research 2022年第2期10卷 535-541页

作者： Weiqiang Xie Chao Xiang Lin Chang Warren Jin jonathan Peters John e.Bowers Department of electrical and Computer engineering University of CaliforniaSanta BarbaraSanta BarbaraCalifornia 93106USA Current address:Department of electronic engineering Shanghai Jiao Tong UniversityShanghai 200240China

Mainstream silicon photonic integrated circuits are based on compact and low-loss silicon-on-insulator(SOI)waveguide platforms. However, monolithic SOI-based photonics provides only a limited number of functional device types. Here, to extend the on-chip capabilities, we propose a general heterogeneous integration approach to embed highly nonlinear Ⅲ-Ⅴ(Al Ga As) photonics into the SOI platform. We develop low-loss AlGaAs-on-SOI photonic circuits with integrated Si waveguides and showcase sub-milliwatt-threshold(-25 mW) Kerr frequency comb generation in ultrahigh-QAlGaAs microrings(Q over 10^(6)) at the telecom bands. Our demonstration complements existing mature Si photonics technology with efficient nonlinear functionalities provided by Ⅲ-Ⅴ and propels conventional Si photonics into emerging nonlinear photonic applications towards fully chip-based nonlinear engines.

关键词： SOI AlGaAs waveguide

Prioritizing Strategies for Building the Resilience of Public Health Systems to Disasters Across Multiple Communities and Countries

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International Journal of Disaster Risk Science 2024年第1期15卷 1-17页

作者： Benjamin J.Ryan Mayumi Kako Shelby Garner Rok Fink Ismail Tayfur jonathan Abrahams Sanjaya Bhatia Adriana Campelo Matthew Fendt Alicia Fontenot Nahuel Arenas Garcia Tim Hatch Ryoma Kayano LaShonda Malrey‑Horne Makiko MacDermot Md Moshiur Rahman Chaverle Noel Shuhei Nomura Jeremy P.Novak Maria Opazo Kendell Oliver Luciana Peters Sohel Rahman PerihanŞimşek Andrew Stricklin Raymond Swienton Bryan W.Brooks Frist College of Medicine Belmont UniversityNashvilleTN 37212USA Department of environmental Science Environmental Health Science ProgramCollege of Arts and SciencesBaylor UniversityWacoTX 76798USA Division of Nursing Science School of Biomedical and Health SciencesHiroshima UniversityHiroshima 734-8553Japan Gordon e.Inman College of Health Sciences and Nursing Belmont UniversityNashvilleTN 37212USA Faculty of Health Sciences University of Ljubljana1000 LjubljanaSlovenia Department of emergency Medicine University of Health Sciences34668 IstanbulTurkey Monash University Accident Research Center MelbourneVIC 3800Australia Global education and Training Institute United Nations Ofce for Disaster Risk ReductionIncheon 22004Republic of Korea Regional Ofce for the Americas and Caribbean United Nations Ofce for Disaster Risk ReductionPanama City 0843-03441Panama engineering and Computer Science Baylor UniversityWacoTX 76798USA Department of Public Health Robbins College of Health and Human SciencesBaylor UniversityWacoTX 76798USA Alabama Department of Public Health MontgomeryAL 36092USA World Health Organization Centre for Health Development(WHO Kobe Centre) Kobe 651-0073Japan Waco-McLennan County Public Health District WacoTX 76707USA Department of Health Policy and Management School of MedicineKeio UniversityTokyo 160-8582Japan Department of Global Health Policy Graduate School of MedicineThe University of TokyoTokyo 113-0033Japan Tokyo Foundation for Policy Research Tokyo 106-6234Japan Global Development College BrisbaneQLD 4000Australia Municipality of Pudahuel 13124 PudahuelChile City Hall of Porto Alegre Porto Alegre 90010-170Brazil Ministry of Health and Family Welfare Government of the People’s Republic of BangladeshDhaka 1000Bangladesh Department of emergency Aid and Disaster Management Trabzon University61335 TrabzonTurkey Department of emergency Medicine UT SouthwesternDallasTX 75390USA

The COVID-19 pandemic highlighted the urgent need to strengthen public health *** response,the United Nations Disaster Risk Reduction(UNDRR) Public Health System Resilience Scorecard(Scorecard) was applied in workshops across multiple *** aim of our research was to explore the workshop findings to develop priority strategies for strengthening public health system *** conducted a workshop from 14 to 16 March 2023,at the UNDRR Global education and Training Institute in Incheon,Republic of Korea.A sequential modified Delphi method was utilized to develop a set of prioritized resilience *** were drawn from 70 strategies identified from 13 distinct workshops in eight *** two surveys,23 strategies were *** received ratings of "High" or Very High" from89% of *** related to the inclusion of public health risks in emergency plans,integrating multidisciplinary teams into public health,enabling local transport mechanisms,and improving the ability to manage an influx of *** Scorecard provides an adaptable framework to identify and prioritize strategies for strengthening public health system *** leveraging this methodology,our study demonstrated how resilience strategies could inform disaster risk reduction funding,policies,and actions.

关键词： Health system resilience Public policy Resilience scorecard Workshops