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Improving the reliability of classical molecular dynamics simulations in battery electrolyte design

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Journal of Energy Chemistry 2025年第2期101卷 34-41页

作者： Xin He Yujie Zhang Haomiao Li Min Zhou Wei Wang Ruxing Wang Kai Jiang Kangli Wang State key Laboratory of Advanced Electromagnetic technology School of Electrical and Electronic Engineering Huazhong University of Science and Technology State key Laboratory of Materials Processing and Die & Mould technology College of Materials Science and Engineering Huazhong University of Science and Technology hubei collaborative innovation center for High-efficiency Utilization of Solar Energy Hubei University of Technology

Explorations into new electrolytes have highlighted the critical impact of solvation structure on battery performance,Classical molecular dynamics(CMD) using semi-empirical force fields has become an essential tool for simulating solvation ***,mainstream force fields often lack accuracy in describing strong ion-solvent interactions,causing disparities between CMD simulations and experimental *** some empirical methods have been employed in some of the studies to address this issue,their effectiveness has been *** CMD research,supported by quantum chemical calculations and experimental data,reveals that the solvation structure is influenced not only by the charge model but also by the polarization *** empirical approaches that focused solely on adjusting ion-solvent interaction strengths overlooked the importance of polarization *** on this insight,we propose integrating the Drude polarization model into mainstream force fields and verify its feasibility in carbonate,ether,and nitrile *** experimental results demonstrate that this approach significantly enhances the accuracy of CMD-simulated solvation *** work is expected to provide a more reliable CMD method for electrolyte design,shielding researchers from the pitfalls of erroneous simulation outcomes.

关键词： Classical molecular dynamics Electrolyte Simulations Solvation structure

An efficient and accurate numerical method for simulating close-range blast loads of cylindrical charges based on neural network

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Defence technology(防务技术) 2025年第2期44卷 257-271页

作者： Ting Liu Changhai Chen Han Li Yaowen Yu Yuansheng Cheng School of Naval Architecture and Ocean Engineering Huazhong University of Science and TechnologyWuhan 430074China hubei key Laboratory of Naval Architecture and Ocean Engineering Hydrodynamics Wuhan 430074China collaborative innovation center for Advanced Ship and Deep-Sea Exploration Shanghai 200240China

To address the problems of low accuracy by the CONWEP model and poor efficiency by the Coupled Eulerian-Lagrangian(CEL)method in predicting close-range air blast loads of cylindrical charges,a neural network-based simulation(NNS)method with higher accuracy and better efficiency was *** NNS method consisted of three main ***,the parameters of blast loads,including the peak pressures and impulses of cylindrical charges with different aspect ratios(L/D)at different stand-off distances and incident angles were obtained by two-dimensional numerical ***,incident shape factors of cylindrical charges with arbitrary aspect ratios were predicted by a neural ***,reflected shape factors were derived and implemented into the subroutine of the ABAQUS code to modify the CONWEP model,including modifications of impulse and *** reliability of the proposed NNS method was verified by related experimental *** accuracy improvement was acquired by the proposed NNS method compared with the unmodified CONWEP ***,huge efficiency superiority was obtained by the proposed NNS method compared with the CEL *** proposed NNS method showed good accuracy when the scaled distance was greater than 0.2 m/kg^(1/3).It should be noted that there is no need to generate a new dataset again since the blast loads satisfy the similarity law,and the proposed NNS method can be directly used to simulate the blast loads generated by different cylindrical *** proposed NNS method with high efficiency and accuracy can be used as an effective method to analyze the dynamic response of structures under blast loads,and it has significant application prospects in designing protective structures.

关键词： Close-range air blast load Cylindrical charge Numerical method Neural network CEL method CONWEP model

Phase transition thermosensitive photocatalytic hydrogel for enhanced uranium extraction

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Science Bulletin 2025年第1期70卷 4-6页

作者： Jiacheng Zhang Yihui Yuan Ning Wang State key Laboratory of Marine Resource Utilization in South China Sea Collaborative Innovation Center of Marine Science and TechnologyHainan UniversityHaikou 570228China

As a clean energy source,nuclear energy is crucial for realizing carbon neutralization and the construction of many nuclear plants is underway[1].According to an estimate by the International Atomic Energy Agency,the global nuclear energy production is expected to increase by 56%between 2015 and 2030[2].However,with current consumption rate of uranium resources,terrestrial uranium reserves will be depleted within approximately 80 years[3,4].

关键词： approximate transition hydrogel

Unraveling the significance of cobalt on transformation kinetics,crystallography and impact toughness in high-strength steels

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International Journal of Minerals,Metallurgy and Materials 2025年第2期32卷 380-390页

作者： Yishuang Yu Jingxiao Zhao Xuelin Wang Hui Guo Zhenjia Xie Chengjia Shang collaborative innovation center of Steel technology University of Science and Technology BeijingBeijing 100083China School of Materials Science and Engineering Shanghai Jiao Tong UniversityShanghai 200240China State key Laboratory for Advanced Metals and Materials University of Science and Technology BeijingBeijing 100083China

This work reveals the significant effects of cobalt(Co)on the microstructure and impact toughness of as-quenched highstrength steels by experimental characterizations and thermo-kinetic *** results show that the Co-bearing steel exhibits finer blocks and a lower ductile-brittle transition temperature than the steel without ***,the Co-bearing steel reveals higher transformation rates at the intermediate stage with bainite volume fraction ranging from around 0.1 to *** improved impact toughness of the Co-bearing steel results from the higher dense block boundaries dominated by the V1/V2 variant ***,the addition of Co induces a larger transformation driving force and a lower bainite start temperature(BS),thereby contributing to the refinement of blocks and the increase of the V1/V2 variant *** findings would be instructive for the composition,microstructure design,and property optimization of high-strength steels.

关键词： high-strength steel cobalt transformation kinetics crystallography impact toughness

Electrochemical conversion of methane to bridge the gap in the artificial carbon cycle

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Journal of Energy Chemistry 2025年第1期100卷 286-308页

作者： Yuhao Peng Yuefeng Song Ihar Razanau Juanxiu Xiao Wei Xiao Di Hu Guoxiong Wang College of Chemistry and Molecular Sciences Hubei Key Laboratory of Electrochemical Power SourcesWuhan UniversityWuhan 430072HubeiChina State key Laboratory of Catalysis Dalian National Laboratory for Clean EnergyiChEM(Collaborative Innovation Center of Chemistry for Energy Materials)Dalian Institute of Chemical PhysicsChinese Academy of SciencesDalian 116023LiaoningChina Laboratory of Physical-Chemical Technologies SSPA Scientific and Practical Materials Research Centre of NAS of BelarusMinsk 220072Belarus State key Laboratory of Marine Resources Utilization in South China Sea Collaborative Innovation Center of Marine Science and TechnologySchool of Marine Science and EngineeringHainan UniversityHaikou 570228HainanChina Department of Chemical and Environmental Engineering University of Nottingham Ningbo ChinaNingbo 315100ZhejiangChina

Methane, an abundant one-carbon(C_(1)) resource, is extensively used in the industrial production of vital fuels and value-added chemicals. However, current industrial methane conversion technologies are energy-and carbon-intensive, mainly due to the high activation energy required to break the inert C–H bond, low selectivity, and problematic side reactions, including CO_(2)emissions and coke deposition. Electrochemical conversion of methane(ECM) using intermittent renewable energy offers an attractive solution, due to its modular reactor design and operational flexibility across a broad spectrum of temperatures and pressures. This review emphasizes conversion pathways of methane in various reaction systems, highlighting the significance and advantages of ECM in facilitating a sustainable artificial carbon cycle. This work provides a comprehensive overview of conventional methane activation mechanisms and delineates the complete pathways of methane conversion in electrolysis contexts. Based on surface/interface chemistry, this work systematically analyzes proposed reaction pathways and corresponding strategies to enhance ECM efficiency towards various target products, including syngas, hydrocarbons, oxygenates, and advanced carbon materials. The discussion also encompasses opportunities and challenges for the ECM process, including insights into ECM pathways, rational electrocatalyst design, establishment of benchmarking protocols, electrolyte engineering, enhancement of CH4conversion rates, and minimization of CO_(2)emission.

关键词： Methane Electrochemical conversion Reaction mechanism Catalyst design Electrode Electrocatalysis

Potential dependence in electrocatalysis:a theoretical perspective

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Science China Chemistry 2025年第1期68卷 21-25页

作者： Leyu Liu Zhaoming Xia Zeyu Wang Yinjuan Chen Hai Xiao Department of Chemistry Tsinghua UniversityBeijing 100084China Fundamental Science center of Rare Earths Ganjiang Innovation AcademyChinese Academy of SciencesGanzhou 341119China key Laboratory of Advanced Catalytic Materials and technology Advanced Catalysis and Green Manufacturing Collaborative Innovation CenterChangzhou UniversityChangzhou 213164China

Electrocatalysis is a key technology for the new energy era and sustainable development,serving as the interface for interconversion of electrical and chemical energies,which spans a wide spectrum of applications in sustainable energy and environmental *** reactions including electrochemical CO_(2)reduction reaction(eCO_(2)RR),hydrogen evolution reaction(HER),and oxygen evolution/reduction reactions(OER/ORR),hold essential promise for renewable energy technologies as well as complement the biogeochemical carbon and oxygen cycles.

关键词： spectrum interface Electrocatalysis

Preparation and applications of calcium ferrite as a functional material:A review

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International Journal of Minerals,Metallurgy and Materials 2025年第2期32卷 292-310页

作者： Xiuli Han Bowen Duan Lei Liu Shilong Fang Weiwei Wang College of Mining Engineering North China University of Science and TechnologyTangshan 063210China collaborative innovation center of Green Development and Ecological Restoration of Mineral Resources of Hebei Province Tangshan 063210China key Laboratory of Mining Development and Security technology of Hebei Province Tangshan 063210China

Calcium ferrite(CF)is recognized as a potential green and efficient functional material because of its advantages of magnetism,electrochemistry,catalysis,and biocompatibility in the fields of materials chemistry,environmental engineering,and ***-fore,the obtained research results need to be systematically summarized,and new perspectives on CF and its composite materials need to be *** on the presented studies of CF and its composite materials,the types and structures of the crystal are *** addition,the current application technologies and theoretical mechanisms with various properties in different fields are ***,the various preparation methods of CF and its composite materials are elaborated in *** importantly,the advantages and disadvantages of the synthesis methods of CF and its composite materials are discussed,and the existing problems and emerging challenges in practical production are ***,the key future research directions of CF and its composite materials have been prospected from the potential application technologies to provide references for its synthesis and efficient utilization.

关键词： calcium ferrite mineral functional materials preparation application perspectives

Revealing the Role of Hydrogen in Highly Efficient Ag-Substituted CZTSSe Photovoltaic Devices:Photoelectric Properties Modulation and Defect Passivation

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Nano-Micro Letters 2025年第4期17卷 166-180页

作者： Xiaoyue Zhao Jingru Li Chenyang Hu Yafang Qi Zhengji Zhou Dongxing Kou Wenhui Zhou Shengjie Yuan Sixin Wu The key Laboratory for Special Functional Materials of MOE School of Nanoscience and Materials EngineeringNational and Local Joint Engineering Research Center for High-Efficiency Display and Lighting TechnologyCollaborative Innovation Center of Nano Functional Materials and ApplicationsHenan UniversityKaifeng 475004People’s Republic of China

The presence of SnZn-related defects in Cu_(2)ZnSn(S,Se)_(4)(CZTSSe)absorber results in large irreversible energy loss and extra irreversible electron-hole non-radiative recombination,thus hindering the efficiency enhancement of CZTSSe *** the incorporation of Ag in CZTSSe can effectively suppress the SnZn-related defects and significantly improve the resulting cell performance,an excellent efficiency has not been achieved to date primarily owing to the poor electrical-conductivity and the low carrier density of the CZTSSe film induced by Ag ***,this study exquisitely devises an Ag/H co-doping strategy in CZTSSe absorber via Ag substitution programs followed by hydrogen-plasma treatment procedure to suppress SnZn defects for achieving efficient CZTSSe ***-depth investigation results demonstrate that the incorporation of H in Ag-based CZTSSe absorber is expected to improve the poor electrical-conductivity and the low carrier density caused by Ag ***,the C=O and O-H functional groups induced by hydrogen incorporation,serving as an electron donor,can interact with under-coordinated cations in CZTSSe material,effectively passivating the SnZn-related ***,the incorporation of an appropriate amount of Ag/H in CZTSSe mitigates carrier non-radiative recombination,prolongs minority carrier lifetime,and thus yields a champion efficiency of 14.74%,showing its promising application in kesterite-based CZTSSe devices.

关键词： CZTSSe Ag/H co-doping Photoelectric properties modulation Defect passivation Non-radiative recombination

Rapid and scalable preparation of highly quaternized polymer networks to achieve efficient simultaneous adsorption of iodide and pertechnetate

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Science China Chemistry 2025年第1期68卷 337-349页

作者： Meiyun Xu Song Gu Fulong Chen Zhe Zhao Peng Liu Daoben Hua State key Laboratory of Radiation Medicine and Protection School of Radiological and Interdisciplinary Sciences(RAD-X)Collaborative Innovation Center of Radiological Medicine of Jiangsu Higher Education InstitutionsSoochow UniversitySuzhou 215123China

The efficient separation of fission products,such as TcO_(4)^(-)and I^(-),holds strategic significance for the management of radioactive wastes and environmental *** this study,we propose an ultrafast strategy for scalable preparation of a highly quaternized organic network to facilitate efficient and synchronous separation of iodide and *** network can be prepared within a few minutes at room temperature,using polyethylenimine and 1,2,4,5-tetrakis(bromomethyl)benzene as building *** chlorine replacement,the network,abundantly decorated with quaternary ammonium groups(Cl@QPN),exhibits an ultrahigh positive charge density of 7.6 mmol/*** enables the rapid and efficient enrichment of target anions through strong electrostatic Coulomb *** a result,Cl@QPN exhibits significantly higher adsorption rate constants of 0.830 g/(mg min)for ReO_(4)^(-)(a nonradioactive surrogate of TcO_(4)^(-))and 0.677 g/(mg min)for I-compared to other ***,it possesses high adsorption capacities,reaching 1,681 mg/g for ReO_(4)^(-)and 917.4 mg/g for I-.Cl@QPN also demonstrates good selectivity towards target ions and shows efficient adsorption for^(99)TcO_(4)^(-).Additionally,Cl@QPN exhibits high dynamic processing capacities,handling up to 3,100 and 7,400 kg of simulated streams per kilogram of material for I-and ReO_(4)^(-),respectively.

关键词： quaternized polymer networks adsorption pertechnetate iodide liquid radioactive streams