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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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16.48% Efficient solution-processed CIGS solar cells with crystal growth and defects engineering enabled by Ag doping strategy

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Journal of Energy Chemistry 2025年第1期100卷 59-65页

作者： Mengyu Xu Shaocong Yan Ting Liang jia jia Shengjie Yuan Dongxing Kou Zhengji Zhou Wenhui Zhou Yafang Qi Yuena Meng Litao Han Sixin Wu Key Laboratory for Special Functional Materials of MOE National & Local Joint Engineering Research Centre for High-efficiency Display and Lighting Technology School of Nanoscience and Materials Engineering Henan University

Solution-processed Cu（In,Ga）Se2（CIGS） solar cells suffer from serious carrier recombination and power conversion efficiency（PCE） loss because of the poor film properties and easy formation of ***, we propose Ag&Se co-selenization strategy to enhance the crystallization and passivate harmful defects of the CIGS films. The formation of Ag-Se phase during the selenization process enables the formation of large grains and suppresses the deep level defects. It is found that Ag doping can enlarge the depletion region width, lower the Urbach energy and prolong the carrier lifetime. As a result, a champion solution-processed CIGS solar cell presents a high efficiency of 16.48% with the highly improved opencircuit voltage（VOC） of 662 m V and fill factor（FF） of 75.8%. This work provides an efficient strategy to prepare high quality solution-processed CIGS films for high-performance CIGS solar cells.

关键词： CIGS solar cells Solution-processed method Ag doping Crystal growth Defects engineering

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Enhanced post-combustion CO2 capture and direct air capture by plasma surface functionalization of graphene adsorbent

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Journal of Energy Chemistry 2025年第1期100卷 653-664页

作者： Rahul Navik Eryu Wang Xiao Ding Huang Yunyi Yiyu Liu jia Li Guangdong-Hong Kong Joint Laboratory for Carbon Neutrality Jiangmen Laboratory of Carbon and Science and Technology Guangzhou HKUST Fok Ying Tung Research Institute The Hong Kong University of Science and Technology (Guangzhou) Carbon Neutrality and Climate Change Thrust Society Hub The Hong Kong University of Science and Technology (Guangzhou) Stoddart Institute of Molecular Science Department of Chemistry Zhejiang University

Graphene has enormous potential to capture CO2due to its unique properties and ***,graphene-based adsorbents have drawbacks of lower CO2adsorption capacity and poor *** work demonstrates a one-step rapid and sustainable N2/H2plasma treatment process to prepare graphene-based sorbent material with enhanced CO2adsorption *** treatment directly enriches amine species,increases surface area,and improves textural *** CO2adsorption capacity increases from 1.6 to 3.3 mmol/g for capturing flue gas,and from 0.14 to 1.3 mmol/g for direct air capture （DAC）.Importantly,the electrothermal property of the plasma-modified aerogels has been significantly improved,resulting in faster heating rates and significantly reducing energy consumption compared to conventional external heating for regeneration of *** aerogels display improved selectivity of 42 and 87 after plasma modification for 5 and 10 min,*** plasma-treated aerogels display minimal loss between 17%and 19% in capacity after 40 adsorption/desorption cycles,rendering excellent *** N2/H2plasma treatment of adsorbent materials would lower energy expenses and prevent negative effects on the global economy caused by climate change.

关键词： Carbon neutrality CO 2 capture Climate change Plasma treatment Graphene aerogel

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Efficient and simple synthesis of B_(2)O_(3)-Al_(2)O_(3)nanocomposites assisted by deep eutectic solvent for production of 5-hydroxymethylfurfural from glucose

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Nano Research 2025年第1期18卷 236-248页

作者： Yuchen Wang Kai rong Shanlei Chang Youxing Fang Shaojun Dong State Key Laboratory of Electroanalytical Chemistry Changchun Institute of Applied ChemistryChinese Academy of SciencesChangchun 130022China School of Applied Chemistry and Engineering University of Science and Technology of ChinaHefei 230026China College of Chemistry Jilin UniversityChangchun 130012China

The catalytic conversion of glucose to high valueadded platform chemical 5-hydroxymethylfurfural(HMF)is a promising biorefinery process,and alumina-boria catalysts are considered to be green and mild solid acid catalysts for this catalytic ***,compared to the common synthesis methods with complicated steps,we reported a simple and efficient strategy to prepare B_(2)O_(3)-Al_(2)O_(3)nanocomposites by calcining cost-effective glucose-urea deep eutectic solvent(DES)solution containing the *** prepared B_(2)O_(3)-Al_(2)O_(3)nanocomposites exhibited an open three-dimensional skeleton and two-dimensional porous lamellar substructure,endowing them with a high specific surface area(228.27 m2/g).The introduction of boron changed the ratios of different aluminum species(AlⅣ,AlⅤ,and AlⅥ)and borate species(BO3 and BO4),thus further affecting the acidity and the types of acid sites of the *** prepared B_(2)O_(3)-Al_(2)O_(3)bifunctional acid catalysts possessing abundant Lewis acid sites and adjustable Brønsted acid sites showed complete glucose conversion and 55.38%of HMF yield under the optimum *** study proposed a concise method to synthesize alumina-boria solid acid catalysts assisted by glucose-urea *** hope to extend the application and prospect of this efficient and simple synthesis strategy.

关键词： 5-hydroxymethylfurfural(HMF) deep eutectic solvent glucose alumina-boria acid catalyst

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Passive activity enhances residual control ability in patients with complete spinal cord injury

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Neural Regeneration Research 2025年第8期20卷 2337-2347页

作者： Yanqing Xiao Mingming Gao Zejia He jia Zheng Hongming Bai jia-Sheng Rao Guiyun Song Wei Song Xiaoguang Li Beijing Key Laboratory for Biomaterials and Neural Regeneration Beijing Advanced Innovation Center for Biomedical EngineeringSchool of Biological Science and Medical EngineeringBeihang UniversityBeijingChina Department of Rehabilitation Evaluation China Rehabilitation Research CenterBeijingChina Cardiac Center Beijing Children’s HospitalCapital Medical UniversityBeijingChina The State Key Laboratory of Virtual Reality Technology and Systems Beihang UniversityBeijingChina Department of Rehabilitation Engineering China Rehabilitation Science InstituteBeijingChina

Patients with complete spinal cord injury retain the potential for volitional muscle activity in muscles located below the spinal injury ***,because of prolonged inactivity,initial attempts to activate these muscles may not effectively engage any of the remaining neurons in the descending pathway.A previous study unexpectedly found that a brief clinical round of passive activity significantly increased volitional muscle activation,as measured by surface *** this study,we further explored the effect of passive activity on surface electromyographic signals during volitional control tasks among individuals with complete spinal cord *** patients with chronic complete thoracic spinal cord injury were *** electromyography data from eight major leg muscles were acquired and compared before and after the passive activity *** results indicated that the passive activity led to an increased number of activated volitional muscles and an increased frequency of *** the cumulative root mean square of surface electromyography amplitude for volitional control of movement showed a slight increase after passive activity,the difference was not statistically *** findings suggest that brief passive activity may enhance the ability to initiate volitional muscle activity during surface electromyography tasks and underscore the potential of passive activity for improving residual motor control among patients with motor complete spinal cord injury.

关键词： complete spinal cord injury cycle training epidural electrical stimulation motor training passive activity physiological state spinal cord circuit surface electromyography volitional control task

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Mitophagy in acute central nervous system injuries:regulatory mechanisms and therapeutic potentials

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Neural Regeneration Research 2025年第9期20卷 2437-2453页

作者： Siyi Xu Junqiu jia Rui Mao Xiang Cao Yun Xu Department of Neurology Nanjing Drum Tower HospitalClinical College of Jiangsu UniversityNanjingJiangsu ProvinceChina Department of Neurology Nanjing Drum Tower HospitalChinese Academy of Medical Science&Peking Union Medical CollegeNanjingJiangsu ProvinceChina Department of Neurology Nanjing Drum Tower HospitalAffiliated Hospital of Medical SchoolNanjing UniversityNanjingJiangsu ProvinceChina State Key Laboratory of Pharmaceutical Biotechnology and Institute of Translational Medicine for Brain Critical Diseases Nanjing UniversityNanjingJiangsu ProvinceChina jiangsu Key Laboratory for Molecular Medicine Medical School of Nanjing UniversityNanjingJiangsu ProvinceChina Nanjing Neurology Medical Center NanjingJiangsu ProvinceChina

Acute central nervous system injuries,including ischemic stro ke,intracerebral hemorrhage,subarachnoid hemorrhage,traumatic brain injury,and spinal co rd injury,are a major global health *** optimal therapies and improving the long-term neurological functions of patients with acute central nervous system injuries are urgent *** are susceptible to damage after acute central nervous system injury,and this leads to the release of toxic levels of reactive oxygen species,which induce cell ***,a selective form of autophagy,is crucial in eliminating redundant or damaged mitochondria during these *** evidence has highlighted the significant role of mitophagy in acute central nervous system *** this review,we provide a comprehensive overview of the process,classification,and related mechanisms of *** also highlight the recent developments in research into the role of mitophagy in various acute central nervous system injuries and drug therapies that regulate *** the final section of this review,we emphasize the potential for treating these disorders by focusing on mitophagy and suggest future research paths in this area.

关键词： autophagy intracerebral hemorrhage ischemic stroke mitochondria mitochondrial biogenesis mitochondrial quality control mitophagy spinal cord injury subarachnoid hemorrhage traumatic brain injury

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Anomalous quality factor evolution of induced transparency in a virtualized coupled-oscillator system

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Science China(Physics,Mechanics & Astronomy) 2025年第1期Mechanics & Astronomy) .卷 148-155页

作者： Yunhan Yang Han jia Tuo Liu Yuzhen Yang Jun Yang Key Laboratory of Noise and Vibration Research Institute of Acoustics Chinese Academy of Sciences University of Chinese Academy of Sciences State Key Laboratory of Acoustics Institute of Acoustics Chinese Academy of Sciences

The phenomenon of induced transparency, characterized by a high quality(Q) factor, holds significant importance in the fields of high-precision sensing, energy storage and wave manipulation. Conventional transparency systems are often constrained by the limited experimentally accessible parameter space and the lack of independent control over intrinsic parameters, thereby hindering advanced research on high-Q effects. Here we propose a virtualized coupled-oscillator system that enables reconfigurable induced transparency in the reflection spectrum. By virtually incorporating a pair of coupled oscillators into an individual acoustic meta-atom, we achieve the manipulation of induced transparency in a decoupled, wide-ranging, and elaborate manner. Exploiting the diverse evolutions across the intrinsic parameter space, we show experimentally a counter-intuitive increase in the Q-factor of the transparency window, which is attributed to the enhanced dissipation of the bright ***, a constant group delay at the center frequency is observed accompanying this evolution. Our work demonstrates an intriguing platform as well as a novel strategy to engineer high-Q induced transparency phenomenon, and paves the way towards applications in programmable acoustic sensors, filters and slow-wave devices.

关键词： induced transparency acoustic meta-atom high quality-factor scattering programmable intrinsic parameter

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Synergistic promotion strategy of “dual-site” and “dual-path” to enhance the C–C coupling between CO2 and HCHO driven by photoelectrocatalysis

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Journal of Energy Chemistry 2025年第1期100卷 39-49页

作者： Hongqiang Yang jianfeng Zheng Guoyu Wang Yifei Gao Yatao Yang jia Li Xiaojin Han Yan Cui Zhanggen Huang National Key Laboratory of High Efficiency and Low Carbon Utilization of Coal Institute of Coal Chemistry Chinese Academy of Science University of Chinese Academy of Science Shenyang University of Chemical Technology

Photoelectrocatalytic coupling CO2and volatile organic compounds （VOCs） is a promising green strategy for the synergistic conversion of the two carbon-containing resources to *** catalytic efficiency is always at the mercy of chemical inertness of CO2and the competitive hydrogen evolution of ***,a modified g-C3N4/ZnAl-LDH Z-scheme heterojunction catalyst with dual reaction site was rationally designed and precisely *** Faraday efficiency of ethanol reached 68.67%with a corresponding formation rate of 227.3μmol *** revealed by in-situ characterizations and density functional theory calculations,CO2and HCHO were absorbed at Zn site and N site,***,*CO generated from CO2and HCHO was converted to*CH3O and*CHO on the dual-active-site *** detailed reaction mechanism experiments indicated that C–C coupling only occurred between*CO and*CH3O in electrocatalysis *** from the“*CO+*CH3O”path,another“*CO+*CHO”coupling path was also detected in photoelectrocatalytic *** selectivity of ethanol was significantly enhanced due to the synthesis of dual-site catalyst and the dual-path coupling path between CO2and HCHO simultaneously driven by light and electricity.

关键词： Photoelectrocatalysis Z-scheme C–C coupling Ethanol

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Viscosity and structure relationship with equimolar substitution of CaO with MgO in the CaO–MgO–Al_(2)O_(3)–SiO_(2)slag melts

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International Journal of Minerals,Metallurgy and Materials 2025年第1期32卷 70-79页

作者： Yong Hou Shuo Zhang Jie Dang jia Guo Hanghang Zhou Xuewei Lü College of Materials Science and Engineering Chongqing UniversityChongqing 400044China Chongqing Key Laboratory of Vanadium-Titanium Metallurgy and New Materials Chongqing UniversityChongqing 400044China

Currently,the Al_(2)O_(3)content in the high-alumina slag systems within blast furnaces is generally limited to 16wt%–18.5wt%,making it challenging to overcome this *** most studies that concentrated on managing the MgO/Al_(2)O_(3)ratio or basicity,this paper explored the effect of equimolar substitution of MgO for CaO on the viscosity and structure of a high-alumina CaO-MgO-Al_(2)O_(3)-SiO_(2)slag system,providing theoretical guidance and data to facilitate the application of high-alumina *** results revealed that the viscosity first decreased and then increased with higher MgO substitution,reaching a minimum at 15mol%MgO *** transform infrared spectroscopy(FTIR)results found that the depths of the troughs representing[SiO_(4)]tetrahedra,[AlO_(4)]tetrahedra,and Si-O-Al bending became progressively deeper with increased MgO *** of the Raman spectra showed that the average number of bridging oxygens per Si atom and the X_(Q^(3))/X_(Q^(2))(X_(Q^(i))is the molar fraction of Q^(i) unit,and i is the number of bridging oxygens in a[SiO_(4)]tetrahedral unit)ratio increased from 2.30 and 1.02 to 2.52 and 2.14,respectively,indicating a progressive polymerization of the silicate structure.X-ray photoelectron spectroscopy(XPS)results highlighted that non-bridging oxygen content decreased from 77.97mol% to 63.41mol% with increasing MgO concentration,whereas bridging oxygen and free oxygen contents *** analysis demonstrated a gradual increase in the polymerization degree of the tetrahedral structure with the increase in MgO ***,bond strength is another important factor affecting the slag *** occurrence of a viscosity minimum can be attributed to the complex evolution of bond strengths of non-bridging oxygens generated during depolymerization of the[SiO_(4)]and[AlO_(4)]tetrahedral structures by CaO and MgO.

关键词： aluminosilicate viscosity structure spectroscopy

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Extend ethylene aromatization single-event kinetic modeling with physical and chemical descriptor based on ZSM-5 catalyst

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Petroleum Science 2023年第6期20卷 3841-3853页

作者： jia.rong Xie Fang Jin School of Chemical Engineering and Pharmacy Wuhan Institute of TechnologyWuhan430205HubeiChina Key Laboratory for Green Chemical Process of Ministry of Education Wuhan Institute of TechnologyWuhan430205HubeiChina Novel Reactor&Green Chemical Technology Key Laboratory Wuhan Institute of TechnologyWuhan430205HubeiChina

The ethylene aromatization is critical for the methanol to aromatics and light alkane dehydroaromatization *** single-event microkinetic(SEMK)model combining the linear free energy theory and solid acid distribution concept were established and extend for the ethylene aromatization process,which can reduce the kinetic parameters and simplify the reaction network by comparison with the SEMK model including subtype elementary steps based on the type of carbenium *** introducing deactivation parametersφinto the model and applying the linear free energy model to the deactivation experimental data,the obtained deactivation parametersφindicate that the carbon deposition precursors have the greatest impact on reducing the reaction rate of single-molecular reactions and the smallest impact on the hydrogen transfer ***,according to the change of reaction enthalpy,effect of carbenium ion structure on methylation,ethylation,cyclization and endo-βscission was investigated by introducing linear free energy concept into the SEMK *** effect of different acid strengths on elementary steps was investigated based on the acid strength distribution model,it was found that the methylation and oligomerization reactions,the ali-βscission reaction,endo-βscission reaction and the cyclization reaction were more sensitive to strong acidity *** physisorption and chemisorption heat are separated from the protonation heat in the linear free energy kinetic model and the acid strength distribution kinetic model,and the absolute values of the obtained physisorption and chemisorption heat increase with the carbon number of carbenium ***,the parameters of the acid strength distribution kinetic model were applied to propane dehydroaromatization on H-ZSM-5 and the ethane dehydroaromatization on Zn/ZSM-5 to confirm the independence of parameters in the SEMK model with the similar reaction network.

关键词： Kinetic model Ethylene aromatization Acid strength distribution Linear free energy theory

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