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Understanding the local structure and thermophysical behavior of Mg-La liquid alloys via machine learning potential

International Journal of Minerals,Metallurgy and Materials 2025年第2期32卷 439-449页

作者： Jia Zhao Taixi Feng Guimin Lu National Engineering Research center for Integrated Utilization of Salt Lake resource East China University of Science and TechnologyShanghai 200237China Joint International Laboratory for Potassium and Lithium Strategic resources East China University of Science and TechnologyShanghai 200237China

The local structure and thermophysical behavior of Mg-La liquid alloys were in-depth understood using deep potential molecular dynamic(DPMD) simulation driven via machine learning to promote the development of Mg-La alloys. The robustness of the trained deep potential(DP) model was thoroughly evaluated through several aspects, including root-mean-square errors(RMSEs), energy and force data, and structural information comparison results;the results indicate the carefully trained DP model is reliable. The component and temperature dependence of the local structure in the Mg-La liquid alloy was analyzed. The effect of Mg content in the system on the first coordination shell of the atomic pairs is the same as that of temperature. The pre-peak demonstrated in the structure factor indicates the presence of a medium-range ordered structure in the Mg-La liquid alloy, which is particularly pronounced in the 80at% Mg system and disappears at elevated temperatures. The density, self-diffusion coefficient, and shear viscosity for the Mg-La liquid alloy were predicted via DPMD simulation, the evolution patterns with Mg content and temperature were subsequently discussed, and a database was established accordingly. Finally, the mixing enthalpy and elemental activity of the Mg-La liquid alloy at 1200 K were reliably evaluated,which provides new guidance for related studies.

关键词： magnesium-lanthanum liquid alloys local structure macroscopic properties thermodynamic behavior deep potential mo-lecular dynamic simulation

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Depression mechanism of sulfite ions on sphalerite and Pb^(2+)activated sphalerite in the flotation separation of galena from sphalerite

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International Journal of Minerals,Metallurgy and Materials 2025年第2期32卷 335-345页

作者： Feng Zhang Chenyang Zhang Linlin Wu Wei Sun Hongliang Zhang Jianhua Chen Yong Pei Songjiang Li Engineering Research center of Ministry of Education for Carbon Emission Reduction in Metal resource Exploitation and Utilization Hunan International Joint Research Center for Efficient and Clean Utilization of Critical Metal Mineral ResourcesSchool of Minerals Processing and BioengineeringCentral South UniversityChangsha 410083China State Key Laboratory of Mineral Processing Beijing General Research Institute of Mining&MetallurgyBeijing 100160China Hunan Provincial Key Laboratory of Micro&Nano Materials Interfaces Science College of Chemistry and Chemical EngineeringCentral South UniversityChangsha 410083China School of resources Environment and MaterialsGuangxi UniversityNanning 530004China Department of Chemistry Xiangtan UniversityXiangtan 411105China China Railway resource Group Co.Ltd Beijing 102300China

The depression mechanism of sulfite ions on sphalerite and Pb^(2+)activated sphalerite in the flotation separation of galena from sphalerite still lacked in-depth ***,the depression mechanism of sulfite ions on sphalerite and Pb^(2+)activated sphalerite in the flotation separation of galena from sphalerite was further systematically investigated with experiments and density functional theory(DFT)*** X-ray photoelectric spectroscopy(XPS)results,DFT calculation results,and frontier molecular orbital analysis indicated that sulfite ions were difficult to be adsorbed on sphalerite surface,suggesting that sulfite ions achieved depression effects on sphalerite through other non-adsorption ***,the oxygen content in the surface of sphalerite treated with sulfite ions in creased,which enhanced the hydrophilicity of the sphalerite and further increased the difference in hydrophilicity between sphalerite and ***,sulfite ions were chelated with lead ions to form PbSO_(3)in *** hydrophilic PbSO_(3)was more easily adsorbed on sphalerite than *** interaction between sulfite ions and lead ions could effectively inhibit the activation of *** addition the UV spectrum showed that after adding sulfite ions,the peak of perxanthate in the sphalerite treated xanthate solution was significantly stronger than that in the galena with xanthate solution,indicating that xanthate interacted more readily with sulfite ions and oxygen mo lecules within the sphalerite system,leading to the formation of ***,sulfite ions hardly depressed the flotation of ga lena and could promote the flotation of galena to some *** study deepened the understanding of the depression mechanism o sulfite ions on sphalerite and Pb^(2+)activated sphalerite.

关键词： sphalerite galena sulfite ion density functional theory depression mechanism

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A surface engineering strategy for the stabilization of zinc metal anodes with montmorillonite layers toward long-life rechargeable aqueous zinc ion batteries

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Journal of Energy Chemistry 2025年第1期100卷 94-105页

作者： Wenbo Wang Ruifeng Xu Xu Zhang Peiyu Wang Bao Yang Bingjun Yang Juan Yang Kailimai Su Pengjun Ma Yanan Deng Xianfeng Fan Wanjun Chen Key Laboratory for Electronic Materials College of Electrical Engineering Northwest Minzu University resource Chemistry and Energy Materials Research center State Key Laboratory of Solid Lubrication Lanzhou Institute of Chemical Physics Chinese Academy of Sciences University of Chinese Academy of Sciences Institute for Materials and Processes School of Engineering University of Edinburgh

Rechargeable aqueous zinc-ion batteries （AZIBs） exhibit appreciable potential in the domain of electrochemical energy ***,there are serious challenges for AZIBs,for instance zinc dendrite growth,hydrogen evolution reaction （HER）,and corrosion side ***,we propose a surface engineering modification strategy for coating the montmorillonite （MMT） layer onto the surface of the Zn anode to tackle these issues,thereby achieving high cycling stability for rechargeable *** results reveal that the MMT layer on the surface of the Zn anode is able to provide ordered zincophilic channels for zinc ions migration,facilitating the reaction kinetics of zinc *** functional theory（DFT） calculations and water contact angle （CA） tests prove that MMT@Zn anode exhibits superior adsorption capacity for Zn2+and better hydrophobicity than the bare Zn anode,thereby achieving excellent cycling ***,the MMT@Zn||MMT@Zn symmetric cell holds the stable cycling over 5600 h at 0.5 mA cm-2and 0.125 m A h cm-2,even exceeding 1800 h long cycling under harsh conditions of 5 m A cm-2and 1.25 m A h *** MMT@Zn||V2O5full cell reaches over 3000 cycles at 2 A g-1with excellent rate ***,this surface engineering modification strategy for enhancing the electrochemical performance of AZIBs represents a promising application.

关键词： Surface engineering strategy Montmorillonite layer Protection mechanism of Zn anode Cycling stability Aqueous zinc ion batteries

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Regulating the oxygen-atom configuration of carbon anode enabling extremely fast-charging potassium-ion hybrid capacitors

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Nano Research 2025年第1期18卷 373-381页

作者： Daping Qiu Yuehui Wang Lulu Zhang Hang Lei Haizhou Ying Jin Niu Min Li Xuelin Yang Feng Wang Ru Yang Hubei Provincial Collaborative Innovation center for New Energy Microgrid College of Electrical Engineering and New EnergyChina Three Gorges UniversityYichang 443002China State Key Laboratory of Chemical resource Engineering Laboratory of Electrochemical Process and Technology for MaterialsBeijing University of Chemical TechnologyBeijing 100029China College of Materials and Chemical Engineering China Three Gorges UniversityYichang 443002China

Metal-ion hybrid capacitors,such as potassium-ion hybrid capacitors(PIHCs),are regarded as promising fast-charging energy storage ***,the kinetics mismatch between the battery anode and the capacitive cathode restricts their fastcharging *** constructing carbon anodes with enhanced kinetics is an innovative approach to address this ***,using epigallocatechin gallate with high oxygen content as the precursor,oxygen-enriched carbon materials(OEC)with tunable C=O content are successfully ***,the C=O content of OEC is regulated by adjusting the pyrolysis *** as an anode for PIHCs,OEC-600 with the highest C=O content exhibits an attractive fast-charging specific capacity of 135.2 mAh·g^(-1)at 20 A·g^(-1),along with a superior fast-charging cycling *** theoretical calculations,comprehensive kinetics analysis and in-situ Raman,the positive effects of C=O on the potassium storage capability and reversibility of OEC-600 are ***,PIHCs assembled based on an OEC-600 anode deliver impressive energy/power density of 145.1 Wh·kg^(-1)/45.9 kW·kg^(-1)and superior fast-charging cycling stability with 87.5%of capacity retention over 20,000 cycles at 5 A·g^(-1).This work is anticipated to provide an optional design concept toward the carbon anode for fast-charging PIHCs.

关键词： carbon anode oxygen epigallocatechin gallate potassium-ion hybrid capacitor

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Bacterial Biofilm Degradation Using Extracellular Enzymes Produced by <i>Penicillium janthinellum</i>EU2D-21 under Submerged Fermentation

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Advances in Microbiology 2018年第9期8卷 687-698页

作者： Anil Kumar Nagraj Digambar Gokhale ncim resource center CSIR-National Chemical Laboratory Pune Maharashtra India

Bacterial biofilms are the bacterial aggregates that are embedded in the self-produced matrix of extracellular polymeric substances (EPS) that cause persistent bacterial infections posing significant medical challenges. They are recalcitrant to antibiotics and host defenses which make the treatments difficult and costly. Penicillium janthinellum mutant EU2D-21 was found to produce extracellular enzyme complex (amylase, cellulase, protease) under submerged fermentation. Maximum specific enzyme activities were found to be 3.04 IU/mg, 2.61 IU/mg and 3.39 IU/mg for alpha-amylase, cellulase and protease respectively, after 8 days of incubation at 30?C. We evaluated the enzyme complex for its ability to target and degrade the biofilms of different bacteria. We found that it degraded biofilms of Escherichia coli (85.5%), Salmonella enterica (79.72%), Pseudomonas aeruginosa (88.76%) and Staphyloccus aureus (87.42%) within 1 h of incubation at 50?C. The scanning electron microscopy (SEM), quantitation of biofilm removal assay and Crystal violet assay demonstrated that the enzyme complex detached the biofilm exo-polysaccharide matrix and bacteria from the cell surface. These results illustrate the feasibility and benefits of using this enzyme complex as anti-biofilm therapeutics to eradicate biofilms. This can also be used as a promising strategy to improve treatment of multidrug resistant bacterial infections.

关键词： Penicillium janthinellum Cellulase Biofilm Degradation Bacterial Biofilms

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Transport, signaling, and homeostasis of potassium and sodium in plants

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Journal of Integrative Plant Biology 2014年第3期56卷 231-249页

作者： Eri Adams Ryoung Shin RIKEN center for Sustainable resource Science

Potassium （K＋） is an essential macronutrient in plants and a lack of K＋ significantly reduces the potential for plant growth and development. By contrast, sodium （Na＋）, while beneficial to some extent, at high concentrations it disturbs and inhibits various physiological processes and plant growth. Due to their chemical similarities, some functions of K＋ can be undertaken by Na＋ but K＋ homeostasis is severely affected by salt stress, on the other hand. Recent advances have highlighted the fascinating regulatory mechanisms of K＋ and Na＋ transport and signaling in plants. This review summarizes three major topics：（i） the transport mechanisms of K＋ and Na＋ from the soil to the shoot and to the cellular - compartments; （ii） the mechanisms through which plants sense and respond to K＋ and Na＋ availability; and （iii） the components involved in maintenance of K＋/Na＋ homeostasis in plants under salt stress.

关键词： Homeostasis potassium signaling sodium transport

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Now and future of mouse mutagenesis for human disease models

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Journal of Genetics and Genomics 2010年第9期37卷 559-572页

作者： Yoichi Gondo Mutagenesis and Genomics Team RIKEN Bio Resource Center

One of the major objectives of the Human Genome Project is to understand the biological function of the gene and genome as well as to develop clinical applications for human diseases. For this purpose, the experimental validations and preclinical trails by using animal models are indispensable. The mouse （Mus musculus） is one of the best animal models because genetics is well established in the mouse and embryonic manipulation technologies are also well developed. Large-scale mouse mutagenesis projects have been conducted to develop various mouse models since 1997. Originally, the phenotype-driven mutagenesis with N-ethyl-N-nitrosourea （ENU） has been the major efforts internationally then knockout/conditional mouse projects and gene-driven mutagenesis have been following. At the beginning, simple monogenic traits in the experimental condition have been elucidated. Then, more complex traits with variety of environmental interactions and gene-to-gene interactions （epistasis） have been challenged with mutant mice. In addition, chromosomal substitution strains and collaborative cross strains are also available to elucidate the complex traits in the mouse. Altogether, mouse models with mutagenesis and various laboratory strains will accelerate the studies of functional genomics in the mouse as well as in human.

关键词： mutagenesis functional genomics reverse genetics model animal quantitative trait epistasis

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Synergistic effects of particulate matter(PM_10) and SO_2 on human non-small cell lung cancer A549 via ROS-mediated NF-κB activation

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Journal of Environmental Sciences 2015年第5期27卷 146-153页

作者： Yang Yun Rui Gao Huifeng Yue Guangke Li Na Zhu Nan Sang College of Environment and resource Research Center of Environment and Health Shanxi University

Since a real atmospheric scenario usually represents a system involving multiple pollutants, air pollution studies typically focused on describing adverse effects associated with exposure to individual pollutants cannot reflect actual health risk. Particulate matter（PM10） and sulfur dioxide（SO2） are two major pollutants derived from coal combustion processes and co-existing in coal-smoke air pollution, but their potentially synergistic toxicity remains elusive thus far. In this study, we investigated the cytotoxic responses of PM10 and SO2, singly and in binary mixtures, using human non-small cell lung cancer A549 cells, followed by clarifying the possible mechanisms for their interaction. The results indicated that the concomitant treatment of PM10 and SO2 at low concentrations led to synergistic injury in terms of cell survival and apoptosis occurrence, while PM10 and SO2 alone at the same concentrations did not cause damage to the cells. Also, radical oxygen species（ROS） production followed by nuclear factor kappa B（NF-κB） activation was involved in the above synergistic cytotoxicity, which was confirmed by the repression of the actions by an ROS inhibitor（NAC）. This implies that assessment of health risk should consider the interactions between ambient PM and gaseous copollutants.

关键词： PM10 SO2 Synergistic toxicity ROS NF-κB

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Coking wastewater increases micronucleus frequency in mouse in vivo via oxidative stress

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Journal of Environmental Sciences 2013年第10期25卷 2123-2129页

作者： Na Zhu Hongyan Li Guangke Li Nan Sang College of Environment and resource Center of Environmental Science and Engineering Shanxi University

Coking wastewater has caused serious health risk in coal-producing areas of China, however its toxic effects have not been well understood. The genotoxicity induced by coking wastewater on mice in vivo and its possible oxidative mechanisms were investigated via observing the induction of micronuclei in polychromatic erythrocytes of mouse bone marrow, and subsequently determining the antioxidative enzyme activities （superoxide dismutase Cu, Zn-SOD, Se-dependent glutathione peroxidase, and catalase）, thiobarbituric acid reactive substance contents and protein carbonyl levels in brains and livers of mice. Results showed that the tested coking wastewater caused a significant increase of micronucleus frequencies in a concentration-dependent manner. Also, the sample increased lipid peroxidation and protein oxidation levels, which was accompanied by changes in antioxidative status. Interestingly, pre-treatment with an antioxidant （vitamin C） led to a statistical reduction in the micronucleus frequency caused by coking wastewater. This implies that coking wastewater induces evident genetic damage in mammalian cells, and exposure to polluted areas might pose a potential genotoxic risk to human beings; in the process, oxidative stress played a crucial role.

关键词： micronucleus oxidative stress coking wastewater mouse bone marrow

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Particulate matter(PM(2.5)) exposure season-dependently induces neuronal apoptosis and synaptic injuries

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Journal of Environmental Sciences 2017年第4期29卷 336-345页

作者： Minjun Chen Ben Li Nan Sang College of Environment and resource Research Center of Environment and HealthShanxi University

Epidemiological studies have shown that particulate matter 2.5（PM（2.5）） not only increases the incidence of cardiopulmonary illnesses but also relates to the development of neurodegenerative diseases. Considering that PM（2.5）is highly heterogeneous with regional disparity and seasonal variation, we investigated whether PM（2.5）exposure induced neuronal apoptosis and synaptic injuries in a season-dependent manner. The results indicated that PM（2.5）altered the expression of apoptosis-related proteins（mainly bax and bcl-2）, activated caspase-3 and caused neuronal apoptosis. Additionally, PM（2.5）decreased the levels of synaptic structural protein postsynaptic density（PSD-95） and synaptic functional protein N-methyl-D-aspartate（NMDA） receptor subunit（NR2B） expression. These effects occurred in a season-dependent manner, and PM（2.5）collected from the winter showed the strongest changes. Furthermore, the effect was coupled with the inhibition of phosphorylated extracellular signal-regulated kinase 1/2（p-ERK1/2） and phosphorylated c AMP-response element binding protein（p-CREB）. Based on the findings, we analyzed the correlations between the chemical composition of PM（2.5）samples and the biological effects, and confirmed that winter PM（2.5）played a major role in causing neuronal apoptosis and synaptic injuries among different season samples.

关键词： Particulate matter(PM(2.5)) Season-dependent effect Neuronal apoptosis Synaptic injury

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