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Adsorption limitation investigation on olefins for Cu–BTC

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Friction 2024年第4期12卷 606-617页

作者： Xiao YANG Yunbo WANG Weihua CAO Ruizheng jiang Guoxin xie Yuying CAO Xiaowen QI School of Mechanical Engineering Yanshan UniversityQinhuangdao 066004China Key Laboratory of Self-Lubricating Spherical Plain Bearing Technology of Hebei Province Yanshan UniversityQinhuangdao 066004China State Key Laboratory of Tribology in Advanced Equipment Department of Mechanical EngineeringTsinghua UniversityBeijing 100084China Aviation Key Laboratory of Science and Technology on Generic Technology of Self-Lubricating Spherical Plain Bearing Yanshan UniversityQinhuangdao 066004China

To utilize Cu-benzene-1,3,5-tricarboxylate(Cu-BTC)adsorbed lubricant oils in the self-lubricating field,the adsorption properties of Cu-BTC on different 1-olefins must be *** this work,1-hexene,1-octene,1-nonene,1-decene,1-undecene,and 1-dodecene were studied by the Monte Carlo method and *** adsorption limit of Cu-BTC for n-olefins was determined as 1-undecene by the adsorption *** suggested a limit for even straight-chain molecules to the adsorption of *** maximum ratio of the olefin length of the largest pore diameter(L/D)of Cu-BTC was approximately ***,theoretical calculations(radial distribution function(RDF))and experiments(infrared(IR)spectra)confirmed the interaction of n-olefin adsorbates and the Cu-BTC framework occurred between the-CH=of olefins and the Cu and O atoms of the Cu-BTC *** work adds to the understanding and investigation of the adsorption of liquid lubricants using Cu-BTC as a metal-organic framework(MOF).

关键词： metal-organic framework(MOF) Cu-benzene-1,3,5-tricarboxylate(Cu-BTC) Monte Carlo method adsorption properties 1-olefins

Molecular Dynamics Simulations of Displacement Cascade in Ni-Based Concentrated Solid Solution Alloys

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Acta Mechanica Solida Sinica 2024年第1期37卷 82-89页

作者： Chaoquan Zhao Rongxuan xie Chuanlong Xu Xiaobao Tian Qingyuan Wang Wentao jiang Haidong Fan Department of Mechanics Sichuan UniversityChengdu 610065China

Single-phase concentrated solid solution alloys(SP-CSAs),including high-entropy alloys,have received extensive attention due to their excellent irradiation *** this work,displacement cascade simulations are conducted using the molecular dynamics method to study the evolution of defects in Ni-based *** with pure Ni,the NiCr,NiCo,and NiCu alloys exhibit a larger number of Frankel pairs(FPs)in the thermal peak stage,but a smaller number of surviving ***,the NiFe alloy displays the opposite *** explain these different observations for NiFe and other alloys,the formation energy and migration energy of interstitials/vacancies are *** the NiFe alloy,both the formation energy and migration energy barrier are *** the other hand,in NiCr and other alloys,the formation energy of interstitials/vacancies is lower,as is the migration energy barrier of *** energy analysis agrees well with previous *** present work provides new insights into the mechanism behind the irradiation resistance of binary Ni-based SP-CSAs.

关键词： Molecular dynamics simulation Displacement cascade Point defect Ni-based concentrated solid solution alloys

Synergistic Ru/RuO_(2) heterojunctions stabilized by carbon coating as efficient and stable bifunctional electrocatalysts for acidic overall water splitting

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Nano Research 2024年第8期17卷 6931-6939页

作者： Man Wu Yuying Fan Yang Huang Dongxu Wang ying xie Aiping Wu Chungui Tian Key Laboratory of Functional Inorganic Material Chemistry Ministry of Education of the People’s Republic of ChinaHeilongjiang UniversityHarbin 150080China

The development of highly active and stable acidic water oxidation electrocatalysts is of great significant for promoting the industrial application of proton exchange membrane ***-based catalysts have broad application prospects in acidic water oxidation,but their limitations in stability and activity hinder their further ***,a nitrogen-doped carbon(NC)coated porous Ru/RuO_(2) heterojunctional hollow sphere(Ru/RuO_(2)/NC)is designed as high-active and stable bifunctional electrocatalyst for acidic oxygen evolution reaction(OER)and hydrogen evolution reaction(HER).In synthesis,the key is to use mesoporous polydopamine spheres as a template for forming hollow spheres,a source of NC coating and a reducing agent for forming Ru/RuO_(2) *** Ru/RuO_(2) heterojunction adjusts the electronic structure of Ru active sites,optimizing the adsorption of intermediate ***,the NC coating and the interaction between NC and Ru/RuO_(2) effectively prevent Ru from over-oxidation and *** porous hollow structure provides more exposed active sites and promotes mass ***,Ru/RuO_(2)/NC exhibits outstanding OER and HER performance with low overpotentials of 211 and 32 mV at 10 mA·cm^(−2),respectively,and shows excellent *** acid water splitting electrolyzer,based on the bifunctional Ru/RuO_(2)/NC,requires low cell voltages of 1.46 and 1.76 V at 10 and 100 mA·cm^(−2),respectively,with good stability for over 100 h operation,surpassing Pt/C||RuO_(2) and most of the reported catalysts.

关键词： hollow heterojunction bifunctional electrocatalysts oxygen evolution hydrogen evolution acidic water splitting

Current progress of research on heat -resistant Mg alloys: A review

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International Journal of Minerals,Metallurgy and Materials 2024年第6期31卷 1406-1425页

作者： Hong Yang Wenlong xie jiangfeng Song Zhihua Dong Yuyang Gao Bin jiang Fusheng Pan National Engineering Research Center for Magnesium Alloys Chongqing UniversityChongqing 400044China College of Materials Science and Engineering Chongqing UniversityChongqing 400044China

With the increasing attention received by lightweight metals,numerous essential fields have increased requirements for mag-nesium(Mg)alloys with good room-temperature and high-temperature mechanical ***,the high-temperature mechanic-al properties of commonly used commercial Mg alloys,such as AZ91D,deteriorate considerably with increasing *** the past several decades,extensive efforts have been devoted to developing heat-resistant Mg *** approaches either inhibit the gen-eration of thermally unstable phases or promote the formation of thermally stable precipitates/phases in matrices through solid solution or precipitation *** this review,numerous studies are systematically introduced and *** alloy systems,includ-ing those based on Mg–Al,Mg–Zn,and Mg–rare earth,are carefully classified and compared to reveal their mechanical properties and strengthening *** emphasis,limitations,and future prospects of these heat-resistant Mg alloys are also pointed out and dis-cussed to develop heat-resistant Mg alloys and broaden their potential application areas in the future.

关键词： magnesium alloys mechanical properties heat resistance microstructures high temperatures strengthening mechanisms

High-throughput calculations combining machine learning to investigate the corrosion properties of binary Mg alloys

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Journal of Magnesium and Alloys 2024年第4期12卷 1406-1418页

作者： Yaowei Wang Tian xie Qingli Tang Mingxu Wang Tao ying Hong Zhu Xiaoqin Zeng University of Michigan-Shanghai Jiao Tong University Joint Institute Shanghai Jiao Tong University200240ShanghaiChina State Key Laboratory of Metal Matrix Composites Shanghai Jiao Tong UniversityShanghai200240China

Magnesium(Mg)alloys have shown great prospects as both structural and biomedical materials,while poor corrosion resistance limits their further *** this work,to avoid the time-consuming and laborious experiment trial,a high-throughput computational strategy based on first-principles calculations is designed for screening corrosion-resistant binary Mg alloy with intermetallics,from both the thermodynamic and kinetic *** stable binary Mg intermetallics with low equilibrium potential difference with respect to the Mg matrix are firstly ***,the hydrogen adsorption energies on the surfaces of these Mg intermetallics are calculated,and the corrosion exchange current density is further calculated by a hydrogen evolution reaction(HER)kinetic *** intermetallics,e.g.Y_(3)Mg,Y_(2)Mg and La_(5)Mg,are identified to be promising intermetallics which might effectively hinder the cathodic ***,machine learning(ML)models are developed to predict Mg intermetallics with proper hydrogen adsorption energy employing work function(W_(f))and weighted first ionization energy(WFIE).The generalization of the ML models is tested on five new binary Mg intermetallics with the average root mean square error(RMSE)of 0.11 *** study not only predicts some promising binary Mg intermetallics which may suppress the galvanic corrosion,but also provides a high-throughput screening strategy and ML models for the design of corrosion-resistant alloy,which can be extended to ternary Mg alloys or other alloy systems.

关键词： Mg intermetallics Corrosion property High-throughput Density functional theory Machine learning

Uridine diphosphate glucuronosyltransferase 1A1 prevents the progression of liver injury

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World Journal of Gastroenterology 2024年第9期30卷 1189-1212页

作者： Jin-Lian jiang Yi-Yang Zhou Wei-Wei Zhong Lin-Yan Luo Si-ying Liu Xiao-Yu xie Mao-Yuan Mu Zhi-Gang jiang Yuan Xue Jian Zhang Yi-Huai He Department of Infectious Diseases Affiliated Hospital of Zunyi Medical UniversityZunyi 563000Guizhou ProvinceChina Department of Infectious Diseases Jingmen Central HospitalJingmen 448000Hubei ProvinceChina Department of Respiratory Medicine Anshun People’s HospitalAnshun 561099Guizhou ProvinceChina Department of General Practice Affiliated Hospital of Zunyi Medical UniversityZunyi 563000Guizhou ProvinceChina Department of Intervention Radiology Affiliated Hospital of Zunyi Medical UniversityZunyi 563000Guizhou ProvinceChina School of Public Health Zunyi Medical UniversityZunyi 563099Guizhou ProvinceChina Department of Liver Diseases Third People’s Hospital of ChangzhouChangzhou 213000Jiangsu ProvinceChina Department of Digestion Dafang County People’s HospitalBijie 551600Guizhou ProvinceChina

BACKGROUND Uridine diphosphate glucuronosyltransferase 1A1(UGT1A1)plays a crucial role in metabolizing and detoxifying endogenous and exogenous ***,its contribution to the progression of liver damage remains *** To determine the role and mechanism of UGT1A1 in liver damage *** We investigated the relationship between UGT1A1 expression and liver injury through clinical ***,the impact and mechanism of UGT1A1 on the progression of liver injury was analyzed through a mouse model *** Patients with UGT1A1 gene mutations showed varying degrees of liver damage,while patients with acute-onchronic liver failure(ACLF)exhibited relatively reduced levels of UGT1A1 protein in the liver as compared to patients with chronic *** suggests that low UGT1A1 levels may be associated with the progression of liver *** mouse models of liver injury induced by carbon tetrachloride(CCl_(4))and concanavalin A(ConA),the hepatic levels of UGT1A1 protein were found to be *** mice with lipopolysaccharide or liver steatosis-mediated liver-injury progression,the hepatic protein levels of UGT1A1 were decreased,which is consistent with the observations in patients with ***1A1 knockout exacerbated CCl_(4)-and ConA-induced liver injury,hepatocyte apoptosis and necroptosis in mice,intensified hepatocyte endoplasmic reticulum(ER)stress and oxidative stress,and disrupted lipid *** UGT1A1 is upregulated as a compensatory response during liver injury,and interference with this upregulation process may worsen liver ***1A1 reduces ER stress,oxidative stress,and lipid metabolism disorder,thereby mitigating hepatocyte apoptosis and necroptosis.

关键词： Uridine diphosphate glucuronosyltransferase 1A1 Liver injury progression Endoplasmic reticulum stress Oxidative stress Lipid metabolism disorders

Atmospheric fate of typical liquid crystal monomers in the tropospheric gas,liquid,and granular phases

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Journal of Environmental Sciences 2024年第2期136卷 348-360页

作者： Yanru Huo Zexiu An Mingxue Li Jinchan jiang Yuxin Zhou Ju xie jianguo Zhang Maoxia He Environment Research Institute Shandong UniversityQingdao 266237China College of Plant Protection Hebei Agricultural UniversityBaoding 071000China School of Chemistry and Chemical Engineering Yangzhou UniversityYangzhou 225002China Jinan Environmental Research Academy Jinan 250000China

Mineral aerosol particles significantly impact environmental risk prediction of liquid crystal monomers(LCMs).In this work,we investigated the reaction mechanisms and kinetics of three typical LCMs(4-cyano-3,5-difluorophenyl 4-ethylbenzoate(CEB-2F),4-cyano-3-fluorophenyl 4-ethylbenzoate(CEB-F),and 4-cyanophenyl 4-ethylbenzoate(CEB))with ozone(O_(3))in the atmospheric gas,liquid,and particle phases employing density functional theory(DFT).Here,O_(3)is prone to add to the benzene ring without F atom(s)in the selected *** ozonolysis products are aldehydes,carboxylic acids,epoxides,and unsaturated hydrocarbons containing aromatic *** products undergo secondary ozonolysis to generate small molecular compounds such as glyoxal,which is beneficial for generating secondary organic aerosol(SOA).Titanium dioxide(TiO_(2)),an essential component of mineral aerosol particles,has good adsorption properties for LCMs;however,it slightly reduces the reactivity with O_(3).At 298 K,the reaction rate constant of the selected LCMs reacting with O_(3)in the gas and atmospheric liquid phases is(2.74–5.53)×10^(-24)cm^(3)/(mol·sec)and 5.58×10^(-3)–39.1 L/(mol·sec),while CEB-2F reacting with O_(3)on(TiO_(2))_(6)cluster is 1.84×10^(-24)cm^(3)/(mol·sec).The existence of TiO_(2)clusters increases the persistence and long-distance transportability of LCMs,which enlarges the contaminated area of LCMs.

关键词： Liquid crystal monomers(LCMs) Ozonolysis TiO_(2)clusters Adsorption Toxicity assessment

The human-derived novel gut commensal Luoshenia tenuis regulates body weight and food intake in mice

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Food Science and Human Wellness 2024年第2期13卷 830-841页

作者： Yu jiang Mengxuan Du Lisheng xie Minzhi jiang Yaokun Zhang Mingxia Bi Chang Liu Hongwei Liu Shuangjiang Liu State Key Laboratory of Microbial Technology Shandong UniversityQingdao 266237China State Key Laboratory of Microbial Resources Institute of MicrobiologyChinese Academy of SciencesBeijing 100101China College of Life Science Hebei UniversityBaoding 071000China State Key Laboratory of Mycology Institute of MicrobiologyChinese Academy of SciencesBeijing 100101China

Many studies have revealed that gut microbes modulate host *** this study,we characterized the therapeutic effects of a novel gut commensal Luoshenia tenuis against host metabolic ***,by in silico analysis,we demonstrated that the *** was prevalent in the gut microbiomes of healthy humans but were depleted specifically in obesity *** in vitro cultivation revealed that *** produced short chain fatty acids that were verified to modulate host metabolism and some other volatile metabolites to benefit hosts by anti-inflammation and ***,gavage of the *** significantly decreased the body weight gain and food intake of high-fat diet-feeding C57BL/6J mice,which was in parallel with the changed expression level of genes related to satiety and feeding *** then performed the gavage trial using diet induced obese mice,and it revealed that the administration of *** alleviated significantly the abnormal glucose and lipid metabolisms and reduced the inflammatory *** summary,this study revealed a previously-unknown human gut commensal microbe that benefited host metabolism,and set the stage for the development of novel next-generation probiotic applicable for treatment of obesity and related metabolic disorders.

关键词： Luoshenia tenuis Gut microbe Feeding behavior Obesity Next-generation probiotic

BAR:a branch-alternation-resorting algorithm for locality exploration in graph processing

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High Technology Letters 2024年第1期30卷 31-42页

作者：邓军勇 WANG Junjie jiang Lin xie Xiaoyan ZHOU Kai School of Electronic Engineering Xi'an University of Posts and TelecommunicationsXi'an 710121P.R.China School of Computer Xi'an University of Science and TechnologyXi'an 710054P.R.China School of Computer Xi'an University of Posts and TelecommunicationsXi'an 710121P.R.China

Unstructured and irregular graph data causes strong randomness and poor locality of data accesses in graph *** paper optimizes the depth-branch-resorting algorithm(DBR),and proposes a branch-alternation-resorting algorithm(BAR).In order to make the algorithm run in parallel and improve the efficiency of algorithm operation,the BAR algorithm is mapped onto the reconfigurable array processor(APR-16)to achieve vertex reordering,effectively improving the locality of graph *** paper validates the BAR algorithm on the GraphBIG framework,by utilizing the reordered dataset with BAR on breadth-first search(BFS),single source shortest paht(SSSP)and betweenness centrality(BC)algorithms for *** results show that compared with DBR and Corder algorithms,BAR can reduce execution time by up to 33.00%,and 51.00%*** terms of data movement,the BAR algorithm has a maximum reduction of 39.00%compared with the DBR algorithm and 29.66%compared with Corder *** terms of computational complexity,the BAR algorithm has a maximum reduction of 32.56%compared with DBR algorithm and53.05%compared with Corder algorithm.

关键词： graph processing vertex reordering branch-alternation-resorting algorithm(BAR) reconfigurable array processor