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Constant charge method or constant potential method:Which is better for molecular modeling of electrical double layers?

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Journal of Energy Chemistry 2024年第7期94卷 54-60页

作者： Liang Zeng xi Tan xiangyu Ji Shiqi Li Jinkai Zhang Jiaxing Peng Sheng Bi Guang feng State Key Laboratory of Coal Combustion Schoolof Energy and PowerEngineeringHuazhong Universityof Science and Technology(HUST)Wuhan 430074HubeiChina Sorbonne Universite CNRSPhysico-chimie des Electrolytes et Nanosystemes InterfaciauxPHENIXF-75005 ParisFrance

In molecular modeling of electrical double layers(EDLs),the constant charge method(CCM)is prized for its computational efficiency but cannot maintain electrode equipotentiality like the more resourceintensive constant potential method(CPM),potentially leading to *** certain scenarios,CCM can yield results identical to ***,there are no clear guidelines to determine when CCM is sufficient and when CPM is ***,we conduct a series of molecular simulations across various electrodes and electrolytes to present a comprehensive comparison between CCM and CPM under different charging *** reveal that CCM approximates CPM effectively in capturing equilibrium EDL and current-driven dynamics in open electrode systems featuring ionic liquids or regular concentration aqueous electrolytes,while CPM is indispensable in scenarios involving organic and highly concentrated aqueous electrolytes,nanoconfinement effects,and voltage-driven *** work helps to select appropriate methods for modeling EDL systems,prioritizing accuracy while considering computationalefficiency.

关键词： Electrochemical interface Molecular dynamics Electrode polarization modeling Nanoconfinement effect

Fangji Fuling Decoction Alleviates Sepsis by Blocking MAPK14/FOXO3A Signaling Pathway

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Chinese Journal of Integrative Medicine 2024年第3期30卷 230-242页

作者： WANG Yi CHEN Ming-qi DAI Lin-feng ZHANG Hai-dong WANG xing Department of Critical Care Medicine Changzhou Hospital of Traditional of Chinese Medicine Affiliated to Nanjing University of Chinese MedicineChangzhouJiangsu Province213000China Department of Critical Care Medicine Jiangsu Province Hospital of Chinese Medicine Affiliated to Nanjing University of Chinese MedicineNanjing210029China

Objective:To examine the therapeutic effect of Fangji Fuling Decoction(FFD) on sepsis through network pharmacological analysis combined with in vitro and in vivo ***:A sepsis mouse model was constructed through intraperitoneal injection of 20 mg/kg lipopolysaccharide(LPS).RAW264.7 cells were stimulated by 250 ng/m L LPS to establish an in vitro cell *** pharmacology analysis identified the key molecular pathway associated with FFD in *** ectopic expression and depletion experiments,the effect of FFD on multiple organ damage in septic mice,as well as on cell proliferation and apoptosis in relation to the mitogen-activated protein kinase 14/Forkhead Box O 3A(MAPK14/FOXO3A) signaling pathway,was ***:FFD reduced organ damage and inflammation in LPS-induced septic mice and suppressed LPS-induced macrophage apoptosis and inflammation in vitro(P<0.05).Network pharmacology analysis showed that FFD could regulate the MAPK14/FOXO signaling pathway during *** confirmed by in vitro cell experiments,FFD inhibited the MAPK14 signaling pathway or FOXO3A expression to relieve LPS-induced macrophage apoptosis and inflammation(P<0.05).Furthermore,FFD inhibited the MAPK14/FOXO3A signaling pathway to inhibit LPS-induced macrophage apoptosis in the lung tissue of septic mice(P<0.05).Conclusion:FFD could ameliorate the LPS-induced inflammatory response in septic mice by inhibiting the MAPK14/FOXO3A signaling pathway.

关键词： sepsis Fangji Fuling Decoction mitogen-activated protein kinase 14/Forkhead Box O 3A signaling pathway inflammatory response apoptosis lung injury Chinese medicine

Heat stress affects mammary metabolism by influencing the plasma flow to the glands

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Journal of Animal Science and Biotechnology 2024年第5期15卷 1908-1917页

作者： Jia Zeng Diming Wang Huizeng Sun Hongyun Liu feng‑qi Zhao Jianxin Liu Institute of Dairy Science College of Animal SciencesZhejiang UniversityHangzhouChina Zhejiang Key Laboratory of Dairy Cow Genetic Improvement and Milk Quality Research Zhejiang UniversityHangzhouChina Department of Animal&Veterinary Sciences University of VermontBurlingtonVTUSA

Background Environmental heat stress(HS)can have detrimental effects on milk production by compromising the mammary *** plasma flow(MPF)plays a crucial role in nutrient supply and uptake in the mam-mary *** this experiment,we investigated the physiological and metabolic changes in high-yielding cows exposed to different degrees of HS:no HS with thermal-humidity index(THI)below 68(No-HS),mild HS(Mild-HS,68≤THI≤79),and moderate HS(Mod-HS,79

关键词： Dairy cow Heat stress Mammary metabolism Mammary plasma flow

Enhancing the peroxidase-like activity of MoS_(2)-based nanozymes by introducing attapulgite for antibacterial application and sensitive detection of glutathione

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Nano Research 2024年第8期17卷 7415-7426页

作者： feng feng Yihe Zhang xiao Zhang Bin Mu Jiahe Zhang Wenjie Qu Wangshu Tong Minmin Liang qi An Zhanjun Guo Lu Zhao Engineering Research Center of Ministry of Education for Geological Carbon Storage and Low Carbon Utilization of Resources Beijing Key Laboratory of Materials Utilization of Nonmetallic Minerals and Solid WastesNational Laboratory of Mineral MaterialsSchool of Materials Science and TechnologyChina University of Geosciences(Beijing)Beijing 100083China Key Laboratory of Clay Mineral Applied Research of Gansu Province Lanzhou Institute of Chemical PhysicsChinese Academy of SciencesLanzhou 730000China Experimental Center of Advanced Materials School of Materials Science and Engineering School of Materials Science and EngineeringBeijing Institute of TechnologyBeijing 100081China

Nanozymes are next-generation of nanomaterials with enzyme-like *** particular,nanozymes with peroxidase(POD)-like activity have been utilized in various fields,including antibacterial,detection,degradation,***,their extensive applications were limited by their low catalytic activity ***,we have presented a composite nanozyme based on attapulgite(ATP)(Fe-ATP-MoS_(2)(FAM)),which exhibited enhanced POD-like activity(185.33 U·mg^(−1)),4.25 times higher than that of Fe-MoS_(2)(FM)(43.63 U·mg^(−1)).The density functional theory(DFT)calculations indicated that the addition of ATP increased the electron density of metal centers(Mo and Fe).More importantly,Michaelis–Menten kinetics revealed that the introduction of ATP significantly enhanced the binding affinities of substrates through the pores of ATP,forming a highly concentrated substrate microenvironment and thus promoting its POD-like ***,from molecular size and kinetic analysis,we proposed that the changes in substrate size before and after oxidation also significantly affected its Michaelis-constant(Km)***,we utilized FAM in the applications of highly effective antibacterial application and sensitive detection of glutathione(GSH).In conclusion,this work provides a novel approach for designing a highly efficient nanozyme based on natural mineral composites.

关键词： attapulgite peroxidase electron density affinity antibacterial

Preparation and Analysis of Carbon Fiber-Silicon Carbide Thermally Conductive Asphalt Concrete

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Fluid Dynamics & Materials Processing 2024年第4期20卷 705-723页

作者： Zhiyong Yang Enjie Hu Lei xi Zhi Chen feng xiong Chuanhai Zhan School of Civil Engineering and Environment Hubei University of TechnologyWuhan430068China

An experimental investigation into the thermal conductivity of CF-SiC two-phase composite asphalt concrete is *** main objective of this study was to verify the possibility of using SiC powder instead of mineral powder as the thermal conductive filler to prepare a new type of asphalt concrete and improve the efficiency of electrothermal snow and ice melting systems *** thermal conductivity of asphalt concrete prepared with different thermally conductive fillers was tested by a transient plane source method,and the related performances were *** the temperature rise rate and surface temperature were studied through field heating ***,the actual ice melting efficiency of the thermally conductive asphalt concrete was evaluated using an effective electrothermal *** shown by the experimental results,the composite made of SiC powder and carbon fiber has a high thermal *** SiC replaces mineral powder,the thermal conductivity of the asphalt mixture increases first and then decreases with the increase of carbon fiber *** the present study,in particular,the thermal conductivity attained a peak when the carbon fiber content was 0.2%of the aggregate mass.

关键词： Carbon fiber silicon carbide thermally conductive asphalt concrete road performance electrothermal snow melting

High-Order DG Schemes with Subcell Limiting Strategies for Simulations of Shocks,Vortices and Sound Waves in Materials Science Problems

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Fluid Dynamics & Materials Processing 2024年第10期20卷 2183-2204页

作者： Zhenhua Jiang xi Deng xin Zhang Chao Yan feng xiao Jian Yu College of Aeronautics Science and Engineering Beijing University of Aeronautics and AstronauticsBeijing100191China Department of Chemical Engineering Imperial College LondonLondonSW72AZUK Department of Engineering University of CambridgeCambridgeCB21PZUK Department of Mechanical Engineering Tokyo Institute of TechnologyTokyo152-8550Japan

Shock waves,characterized by abrupt changes in pressure,temperature,and density,play a significant role in various materials science processes involving *** high-energy phenomena are utilized across multiple fields and applications to achieve unique material properties and facilitate advanced manufacturing *** simulations of these phenomena require numerical schemes that can represent shock waves without spurious oscillations and simultaneously capture acoustic waves for a wide range of wavelength *** work suggests a high-order discontinuous Galerkin(DG)method with a finite volume(FV)subcell limiting strategies to achieve better subcell resolution and lower numerical diffusion *** switching to the FV discretization on an embedded sub-cell grid,the method displays advantages with respect to both DG accuracy and FV shock-capturing *** FV scheme utilizes a class of high-fidelity schemes that are built upon the boundary variation diminishing(BVD)reconstruction *** method is therefore able to resolve discontinuities and multi-scale structures on the subcell level,while preserving the favorable properties of the high-order DG *** have tested the present DG method up to the 6th-order accuracy for both smooth and discontinuous noise problems.

关键词： Discontinuous Galerkin finite volume subcell limiting shock associated noise computational aeroacoustics

Myotis bat STING attenuates aging-related inflammation in female mice

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Zoological Research 2024年第5期45卷 961-971页

作者： xi Wang Jing-Kun Jia qi Wang Jing-Wen Gong Ang Li Jia Su Peng Zhou Wuhan Institute of Virology Chinese Academy of SciencesWuhanHubei 430071China Guangzhou National Laboratory Guangzhou International Bio IslandGuangzhouGuangdong 510005China University of Chinese Academy of Sciences Beijing 100000China State Key Laboratory of Respiratory Disease First Affiliated Hospital of Guangzhou Medical SchoolGuangzhouGuangdong 510005China

Bats,notable as the only flying mammals,serve as natural reservoir hosts for various highly pathogenic viruses in humans(e.g.,SARS-CoV and Ebola virus).Furthermore,bats exhibit an unparalleled longevity among mammals relative to their size,particularly the Myotis bats,which can live up to 40 ***,the mechanisms underlying these distinctive traits remain incompletely *** our prior research,we demonstrated that bats exhibit dampened STING-interferon activation,potentially conferring upon them the capacity to mitigate virus-or aging-induced *** substantiate this hypothesis,we established the first in vivo bat-mouse model for aging studies by integrating Myotis davidii bat STING(MdSTING)into the mouse *** monitored the genotypes of these mice and performed a longitudinal comparative transcriptomic analysis on MdSTING and wild-type mice over a 3-year aging *** transcriptomic analysis indicated a reduction in aging-related inflammation in female MdSTING mice,as evidenced by significantly lower levels of pro-inflammatory cytokines and chemokines,immunopathology,and neutrophil recruitment in aged female MdSTING mice compared to aged wild-type mice in *** results indicated that MdSTING knock-in attenuates the aging-related inflammatory response and may also improve the healthspan in mice in a sex-dependent *** the underlying mechanism awaits further study,this research has critical implications for bat longevity research,potentially contributing to our comprehension of healthy aging in humans.

关键词： Bat STING Longevity Aging-related inflammation Virus reservoir host

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绿柱石中铁离子的晶格占位及致色作用

岩石矿物学杂志 2023年第4期42卷 577-590页

作者：吴晓韩孝朕冯锡淇郭守国上海建桥学院珠宝学院上海201306 上海建桥学院珠宝学院宝石材料实验室上海201306 中国科学院透明光功能无机材料重点实验室上海200050 华东理工大学宝石检测中心上海200237

绿柱石族宝石颜色丰富,一直是市场上重要的宝石品种。几十年来,国内外学者对不同颜色绿柱石的致色机理及改色工艺开展了广泛的研究。铁离子作为重要的致色过渡金属离子之一,其价态调控是绿柱石改色工艺的关键,所以铁离子的价态、晶格占... 详细信息

绿柱石族宝石颜色丰富,一直是市场上重要的宝石品种。几十年来,国内外学者对不同颜色绿柱石的致色机理及改色工艺开展了广泛的研究。铁离子作为重要的致色过渡金属离子之一,其价态调控是绿柱石改色工艺的关键,所以铁离子的价态、晶格占位和对应的致色作用也一直是绿柱石研究的焦点。铁离子被认为可能存在于绿柱石中的铝氧八面体Al^(3+)格位、硅氧四面体Si^(4+)格位、铍氧四面体Be^(2+)格位、结构通道2a或2b位和晶格间隙6g位等位置,是蓝、绿或黄等颜色绿柱石的主要致色元素。本文通过对绿柱石的晶体结构、铁离子的核外电子排布和晶格占位等方面文献资料的梳理及综合分析,认为Fe^(2+)和Fe^(3+)分别对蓝色和黄色绿柱石的呈色起着主导作用。当Fe^(2+)和Fe^(3+)处于晶格中不同位置时致色作用的具体差异,仍有待于进一步研究。

关键词：绿柱石铁离子晶格占位致色作用

Non-contact wide-field viewing system-assisted scleral buckling surgery for retinal detachment in silicone oilfilled eyes

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International Journal of Ophthalmology(English edition) 2024年第4期17卷 761-766页

作者： Su-Lan Wu Yi-qi Chen Li-Jun Shen Jian-Bo Mao Li Lin Ji-Wei Tao Huan Chen Shi-An Zhang Jia-feng Yu Chen-xi Wang Center for Rehabilitation Medicine Department of OphthalmologyZhejiang Provincial People’s HospitalAffiliated People’s HospitalHangzhou Medical CollegeHangzhou 310000Zhejiang ProvinceChina The Affiliated Eye Hospital of Wenzhou Medical University in Hangzhou Hangzhou 310000Zhejiang ProvinceChina

AIM:To evaluate scleral buckling(SB)surgery using a noncontact wide-field viewing system and 23-gauge intraocular illumination for the treatment of rhegmatogenous retinal detachment in silicone oil(SO)-filled ***:Totally 9 patients(9 eyes)with retinal detachment in SO-filled eyes were retrospectively *** patients underwent non-contact wide-field viewing system-assisted buckling surgery with 23-gauge intraocular *** was removed at an appropriate time based on *** patients were followed up for at least 3mo after SO *** reattachment,complications,visual acuity and intraocular pressure(IOP)before and after surgery were ***:Patients were followed up for a mean of 8.22mo(3-22mo)after SO *** patients had retinal *** the final follow-up,visual acuity showed improvement for 8 patients,and no change for 1 *** IOP was high in 3 patients before surgery,but it stabilized after treatment;it was not affected in the other *** of the patients had infections,hemorrhage,anterior ischemia,or any other ***:This new non-contact wide-field viewing system-assisted SB surgery with 23-gauge intraocular illumination is effective and safe for retinal detachment in SO-filled eyes.

关键词： non-contact wide-field viewing system scleral buckling silicone oil-filled retinal detachment