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

Journal of Energy Chemistry 2025年第2期101卷 34-41,I0002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 EngineeringHuazhong University of Science and TechnologyWuhan 430074HubeiChina State Key Laboratory of Materials Processing and Die&Mould Technology College of Materials Science and EngineeringHuazhong University of Science and Technology Wuhan 430074HubeiChina Hubei Collaborative Innovation Center for High-efficiency Utilization of Solar Energy Hubei University of TechnologyWuhan 430068HubeiChina

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： Electrolyte Classical molecular dynamics Solvation structure Simulations

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Controllable preparation of Eu3+-doped octacalcium phosphate and fluorescence study of its hydrolysis into hydroxyapatite

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CrystEngComm 2025年第20期27卷 3302-3309页

作者： Zhou, Heng Chen, Jia Tan, Xinyu Wei, Xuanhe Han, Yingchao State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Biomedical Materials and Engineering Research Center of Hubei Province Wuhan University of Technology Wuhan430070 China

Octacalcium phosphate (OCP) is generally considered the intermediate of hydroxyapatite (HAP) during bone mineralization. Crystalline phase transformation of OCP to HAP is an important topic in the study of biomineralization processes. In this study, Eu3+-doped OCP (Eu-OCP) was synthesized controllably by an improved co-precipitation method. The results showed that Eu-OCP had different fluorescence properties (i.e. emission intensity and I614/I591 ratio) due to the varied crystal field environment compared with Eu3+-doped HAP. Furthermore, the relationship between the I614/I591 ratio and the mass ratio of HAP to OCP in a HAP/OCP mixture was revealed based on a Eu3+ fluorescent probe, which was verified by X-ray diffraction (XRD) analysis. The I614/I591 ratio was related to the content (x) of HAP in the HAP/OCP mixture according to I614/I591 = 2.0971 − 0.70246/(1 + exp(x − 0.68956)/0.11274) (R2 = 0.970). By this fluorescent probe method, the crystal phase transition from OCP to HAP was quantitatively analyzed during the hydrolysis of OCP, which was in accordance with the XRD analysis. Therefore, this fluorescent probe method has potential to monitor crystal phase transition in biomineralization in situ. © 2025 The Royal Society of Chemistry.

关键词： Hydrolysis

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Role of NH4+/H3O+ on the Na+ storage performance for aqueous-synthesized Na3(VOPO4)2F cathode materials and their removal

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Journal of Energy Chemistry 2025年 107卷 612-621页

作者： Yang, Xiaoping Zhang, Yibo Wang, Xianshu Li, Wenjiao Yin, Xiangshao Yao, Jun Jiang, Weihong Duan, Jianguo Zhang, Yingjie Xu, Lin Wang, Ding National and Local Joint Engineering Research Center of Lithium-ion Batteries and Materials Preparation Technology Key Laboratory of Advanced Battery Materials of Yunnan Province Faculty of Metallurgical and Energy Engineering Kunming University of Science and Technology Yunnan Kunming650093 China State Key Laboratory of Advanced Technology for Materials Synthesis and Processing School of Materials Science and Engineering Wuhan University of Technology Hubei Wuhan430070 China Hubei Xiangyang441000 China Co. Ltd. High Technology Industrial Development Zone Henan Zhengzhou450001 China

The aqueous preparation of Na3(VOPO4)2F cathode material with low cost and good structural stability has attracted extensive attention for advancing sodium-ion batteries (SIBs). However, the inclusive heterogeneous cations incorporated into the material lattice, dominated by coordination chemistry, are always overlooked. Herein, the embroiled NH4+/H3O+ cations in the Na3(VOPO4)2F lattice have been first disclosed during aqueous co-precipitation. It involves the electrostatic interactions between hydrogen protons (NH4+/H3O+) and electronegative oxygen atoms (V=O and V–O–P groups), which induces the terrible Na+-storage performance, as demonstrated by multiple characterizations. Followingly, the very-facile operation, i.e. heat treatment, has been raised to remove NH4+/H3O+ cations and then achieved high-performance Na3(VOPO4)2F. Therefore, the Na3(VOPO4)2F||Na cell contributes to the significantly improved discharge capacity (129.7 mAh g−1) and voltage plateau from 3.63 to 3.87 V (vs. Na/Na+) at 0.2 C. The ultrahigh capacity retentions of 93.7% and 76.7% after 1000 and 3500 cycles at 1 and 20 C rates under 25 °C are harvested, respectively, as well as high/low-temperature performances and rate capability. Eventually, the as-assembled Na3(VOPO4)2F||hard carbon full-cell delivers excellent long-term cycling stability over 1000 cycles with 97.5% retention at 3 C. These emphasize the high-efficacy synthesis of Na3(VOPO4)2F and provide insights into the aqueous co-precipitation for the development of materials used in SIBs. © 2025 Science Press

关键词： Sodium-ion batteries

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Regulating crystallization and retarding oxidation in Sn-Pb perovskite via 1D cation engineering for high performance all-perovskite tandem solar cells

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Journal of Energy Chemistry 2025年第1期100卷 646-652页

作者： Ranran Liu Xin Zheng Zaiwei Wang Miaomiao Zeng Chunxiang Lan Shaomin Yang Shangzhi Li Awen Wang Min Li Jing Guo Xuefei Weng Yaoguang Rong Xiong Li Michael Grätzel Center for Mesoscopic Solar Cells Wuhan National Laboratory for OptoelectronicsHuazhong University of Science and TechnologyWuhan 430074HubeiChina Institute of Technology for Carbon Neutrality Shenzhen Institute of Advanced TechnologyChinese Academy of SciencesShenzhen 518055GuangdongChina School of Chemistry Chemical Engineering and Life SciencesState Key Laboratory of Advanced Technology for Materials Synthesis and ProcessingWuhan University of Technology430070HubeiChina Suzhou Institute of Nano-Tech and Nano-Bionics(SINANO) Chinese Academy of SciencesSuzhou 215123JiangsuChina School of Physics and Optoelectronic Engineering Hainan UniversityHaikou 570228HainanChina

All-perovskite tandem solar cells have the potential to surpass the theoretical efficiency limit of single junction solar cells by reducing thermalization ***,the challenges encompass the oxidation of Sn^(2+)to Sn^(4+)and uncontrolled crystallization kinetics in Sn-Pb perovskites,leading to nonradiative recombination and compositional heterogeneity to decrease photovoltaic efficiency and operational ***,we introduced an ionic liquid additive,1-ethyl-3-methylimidazolium iodide (EMIMI) into Sn-Pb perovskite precursor to form low-dimensional Sn-rich/pure-Sn perovskites at grain boundaries,which mitigates oxidation of Sn^(2+)to Sn^(4+)and regulates the film-forming dynamics of Sn/Pb-based perovskite *** optimized single-junction Sn-Pb perovskite devices incorporating EMIMI achieved a high efficiency of 22.87%.Furthermore,combined with wide-bandgap perovskite sub-cells in tandem device,we demonstrate 2-terminal all-perovskite tandem solar cells with a power conversion efficiency of 28.34%,achieving improved operational stability.

关键词： All-perovskite tandem solar cells Sn-Pb perovskite 1D Regulated crystallization Antioxidation

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Effect of Al on the sealing performance of Al-Al2O3 composite materials for intermediate temperature planar SOFC application

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Ceramics International 2025年第14期51卷 19524-19534页

作者： Zhao, Xuepeng Wang, Xiaochun Wu, Biao Dang, Siyuan Li, Li Wang, Wei Gu, Yinwen Pu, Jian School of Automobile and Traffic Engineering Jiangsu University of Technology Jiangsu Changzhou213001 China Center for Fuel Cell Innovation School of Materials Science and Engineering State Key Laboratory of Material Processing and Die & Mould Technology Huazhong University of Science & Technology Hubei Wuhan430074 China Jiangsu Jingci Intelligent Sensing Technology Research Insitute Co. LTD Jiangsu Changzhou213001 China

To satisfy the requirements of planar solid oxide fuel cell (SOFC) in reliable gas tightness for the separation of fuel and oxidant, Al-Al2O3 composite seals with various Al amounts of 10–30 wt% are fabricated in this work and afterwards, effect of Al on their thermal expansion behavior and gas leakage rate are investigated at different temperatures. It is demonstrated that the presented Al-Al2O3 composite seal containing 15 wt% Al (denoted as A15) exhibits a low gas leakage rate of 0.021 sccm cm−1 under input gas pressure of 20.7 kPa between 650 °C and 800 °C. Further studies show that stable leakage rates can be maintained below 0.027 sccm cm−1 after enduring 10 thermal cycles or holding for 100 h test at 750 °C, revealing that a small amount of Al addition could significantly improve the sealing performance and thermal cycle stability of Al-Al2O3 composite seal. XRD and SEM results suggest that A15 has excellent structural stability and interfacial chemical compatibility, which can be attributed to the continuous oxidation of Al powders blocking the leakage paths and the formation of the well bonding interface between interconnect/seal/cell anode. It is also found that the open circuit voltage (OCV) of 1-cell stack is 1.13 V at 750 °C for 100 h and undetectable voltage degradation are observed which means the A15 composite seal has excellent gas tightness for 1-cell stack. The experimental results confirm the promising potential of Al-Al2O3 composite seal in SOFC application, which provides a new direction for the development of high performance seal material in the future. © 2025 Elsevier Ltd and Techna Group S.r.l.

关键词： Aluminum oxide

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Solar-driven H₂O₂ production by S-scheme heterojunction photocatalyst

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Chinese Journal of Catalysis 2025年第5期72卷 24-47页

作者： Li, Han Wang, Wang Xu, Kaiqiang Cheng, Bei Xu, Jingsan Cao, Shaowen School of Automotive Materials Hubei University of Automotive Technology Hubei Shiyan 442020 China State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Hubei Wuhan 430070 China Hubei Technology Innovation Center for Advanced Composites Wuhan University of Technology Hubei Wuhan 430070 China School of Chemical and Environmental Engineering Shanghai Institute of Technology Shanghai 201418 China School of Chemistry and Physics & Centre for Materials Science Queensland University of Technology Brisbane 4001 QLD Australia

Hydrogen peroxide (H2O2), as an essential and green chemical, is extensively used in energy and environmental applications. However, the production of H2O2 primarily relies on the anthraquinone method, which is an ene... 详细信息

Hydrogen peroxide (H₂O₂), as an essential and green chemical, is extensively used in energy and environmental applications. However, the production of H₂O₂ primarily relies on the anthraquinone method, which is an energy-intensive method involving multi-step reactions, producing harmful by-product wastes. Solar-driven H₂O₂ production, an alternative route for H₂O₂ generation, is a green and sustainable technology since it only utilizes water and oxygen as feedstock. However, the rapid recombination of charge carriers as well as insufficient redox capability limit the photocatalytic H₂O₂ production performance. Constructing step-scheme (S-scheme) heterojunction photocatalysts has been regarded as an effective strategy to address these drawbacks because it not only achieves spatially separated charge carriers, but also preserves redox capability of the photocatalytic system. This paper covers the recent advances of S-scheme heterojunction photocatalysts for H₂O₂ production in terms of basic principles, characterization techniques, and preparation strategies. Moreover, the mechanism and advantages of S-scheme heterojunction for photocatalytic H₂O₂ generation are systematically discussed. The recent S-scheme heterojunction designs, including inorganic-organic heterojunction, inorganic-inorganic heterojunction, and organic-organic heterojunction, are summarized. Lastly, the challenges and research directions of S-scheme photocatalysts for H₂O₂ generation are presented. © 2025 Dalian Institute of Chemical Physics, the Chinese Academy of Sciences

关键词： Charge migration mechanism H2O2 photosynthesis Solar conversion Step-scheme heterojunction

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Integrating transcriptomics, metabolomics, and microbiomics to explore the mechanism of action of bran-fried Atractylodes lancea rhizome polysaccharide in ameliorating the enhanced pharmacological effects of dextran sodium sulfate-induced colitis

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Journal of Ethnopharmacology 2025年 349卷 119805页

作者： Yao, Ding Ma, Chaoyang Ke, Chang Wang, Dongpeng Xu, Kang Liu, Yanju Qu, Linghang College of Pharmacy Hubei University of Chinese Medicine Wuhan 430065 China Center for Hubei TCM Processing Technology Engineering Wuhan 430065 China Hubei Shizhen Laboratory Wuhan 430065 China

Ethnopharmacological relevance: Atractylodes lancea (Thunb.) DC. is used in China as a folk medicine for gastrointestinal disorder treatment, and its effect on treating gastrointestinal disorders is enhanced when it is fried in bran. Atractylodes lancea rhizome polysaccharide (ALP) are a group of active substances in Atractylodes lancea rhizome,ALP has good anti-inflammatory, oxidative, immunological, and intestinal flora-regulating activities, suggesting that it is a potential drug option for treating ulcerative colitis (UC). However, the effects and mechanisms of raw Atractylodes lancea rhizome polysaccharide (SALP) as well as bran-fried Atractylodes lancea rhizome polysaccharide (FALP) on dextran sodium sulfate (DSS)-induced UC in mice are unclear. Aim of the study: This study aimed to investigate the comparative therapeutic effects of SALP and FALP in mice with UC and assess their potential mechanisms of action. Materials and methods: BALB/c mice were regularly administered 3.5 % DSS to develop and establish an acute UC model, following which SALP-L, SALP-H, FALP-L, FALP-H and sulfasalazine (SASP) were administered for 10 days continuously. The body weight, disease activity index (DAI), organ index, colon length, histopathological damage, proinflammatory cytokine expression level, tight junction protein expression, transcriptome, metabolomics, and 16S rDNA of the mouse model were examined to compare the efficacy and mechanisms of action of SALP and FALP in UC treatment. Results: Both SALP and FALP significantly alleviated clinical signs (increased body weight, decreased DAI scores, reduced colonic pathological damage, and others), improved intestinal barrier (promoted Occludin and ZO-1 expression), and reduced intestinal inflammation (inhibited IL-1β and TNF-α [proinflammatory cytokines] expression) in DSS-induced acute UC mice. Metabolomics revealed that both SALP and FALP reversed arachidonic acid, lactic acid, ethanolamine, 9,12-octadecadienoic acid, phosphor

关键词： FALP Intestinal flora Metabolites SALP UC

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Gesture Recognition of sEMG Based on Res-LSTM 17th

Gesture Recognition of sEMG Based on Res-LSTM

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17th International Conference on Intelligent Robotics and Applications, ICIRA 2024

作者： Zhao, Yujia Zou, Chunlong Yun, Juntong Jiang, Du Huang, Li Liu, Ying Jiang, Guozhang Xie, Yuanmin Key Laboratory of Metallurgical Equipment and Control Technology of Ministry of Education Wuhan University of Science and Technology Wuhan430081 China College of Mechanical Engineering Hubei University of Automotive Technology Shiyan442000 China Research Center for Biomimetic Robot and Intelligent Measurement and Control Wuhan University of Science and Technology Wuhan430081 China Hubei Key Laboratory of Mechanical Transmission and Manufacturing Engineering Wuhan University of Science and Technology Wuhan430081 China Hubei Province Key Laboratory of Intelligent Information Processing and Real-Time Industrial System Wuhan University of Science and Technology Wuhan430081 China College of Computer Science and Technology Wuhan University of Science and Technology Wuhan430081 China School of Mechanical Engineering Hubei Engineering University Xiaogan432000 China

ISBN: (纸本)9789819607761

sEMG (surface electromyography) signal control of bionic prostheses has been widely studied over the past few years. In particular, sparse sEMG signals are rapidly developing in the field of gesture recognition for their convenience, noninvasiveness, and ease of access. However, compared with high-density EMG signals, sparse EMG signals lack rich feature information, which in turn affects gesture recognition accuracy. In order to reduce the loss of feature information of sparse EMG signals in the spatio-temporal dimension, this paper proposes a hybrid neural network Res-LSTM combining residual network and long short-term memory network. The ordinary convolutional blocks in the CNN network are replaced with residual blocks, and the final fully connected layer is removed and a constant mapping layer is added to adequate extraction of spatial feature information of the data. The Res layer’s output is utilized as the input for the long and short-term memory (LSTM) network, which further extracts the features of the data in the temporal dimension, and finally completes the categorization output through a fully connected layer. The average accuracy of 91.11% for gesture-motion classification was verified by training on a homebrew dataset;and tested on a public dataset, NinaPro DB1, with an average accuracy of 91.03%. The experimental findings indicate that the proposed Res-LSTM network framework contributes to solving the problem of lack of feature information of sparse sEMG signals and improves the pattern recognition accuracy. © The Author(s), under exclusive license to Springer Nature Singapore Pte Ltd. 2025.

关键词： Gesture recognition

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Finite-Time Consensus of Second-Order Multiagent Systems With Input Saturation via Hybrid Sliding-Mode Control

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IEEE Transactions on Automation Science and engineering 2025年 22卷 14623-14632页

作者： Jiang, Xiaowei Jiao, Ranran Li, Bo Zhang, Xianhe Yan, Huaicheng China University of Geosciences School of Automation Wuhan430079 China Ministry of Education Hubei Key Laboratory of Advanced Control and Intelligent Automation of Complex Systems Engineering Research Center of Intelligent Geodetection Technology Wuhan430074 China Ministry of Education Key Laboratory of System Control and Information Processing Shanghai200240 China Anhui University of Finance and Economics School of Finance Bengbu233030 China Hubei Normal University School of Electrical Engineering and Automation Huangshi435002 China Ministry of Education East China University of Science and Technology Key Laboratory of Smart Manufacturing in Energy Chemical Process Shanghai200237 China

This paper addresses the finite-time consensus (FTC) issue for second-order multi-agent systems (MASs) with nonlinear disturbances. To tackle the challenges posed by increasingly complex communication environments, an innovative integral sliding-mode surface is designed using event-triggered control. Furthermore, the study explores communication constraints between the leader and followers, employing impulsive control to facilitate communication only at specific intervals. A novel hybrid integral sliding-mode control protocol is advanced for the second-order MASs, which effectively eliminates the "Zeno phenomenon" and notably reduces both communication frequency and energy consumption, thereby enhancing overall communication efficiency. Ultimately, the efficacy of the put forward protocol is verified through simulation examples including comparison experiment. © 2004-2012 IEEE.

关键词： Protocols Sliding mode control Event detection Multi-agent systems Costs Training Topology Switches Sufficient conditions Stability analysis

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Graph attention based on contextual reasoning and emotion-shift awareness for emotion recognition in conversations

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Complex and Intelligent Systems 2025年第7期11卷 1-20页

作者： Yang, Juan Wei, Puling Du, Xu Shen, Jun College of Computer Science and Technology Wuhan University of Science and Technology Wuhan 430065 China Hubei Province Laboratory of Intelligent Information Processing and Real-Time Industrial System Wuhan 430081 China National Engineering Research Center for E‑Learning Central China Normal University Wuhan 430079 China School of Computing and Information Technology University of Wollongong 2522 NSW Australia

Emotion recognition in conversations has recently emerged as a hot research topic owing to its increasingly important role in developing intelligent empathy services. Thoroughly exploring the conversational context and accurately capturing emotion-shift information are highly crucial for accurate emotion recognition in conversations. However, existing studies generally failed to fully understand the complex conversational context due to their insufficient capabilities in extracting and integrating emotional cues. Moreover, they mainly focused on the speaker’s emotion inertia while paying less attention to explore multi-perspective emotion-shift patterns. To address these limitations, this study proposes a novel multimodal approach, namely, GAT-CRESA (Graph ATtention based on Contextual Reasoning and Emotion-Shift Awareness). Specifically, the multi-turn global contextual reasoning module iteratively performs contextual perception and cognitive reasoning for efficiently understanding the global conversational context. Then, GAT-CRESA explores emotion-shift information among utterances from both the speaker-dependent and the global context-based perspectives. Next, the emotion-shift awareness graphs are constructed for extracting significant local-level conversational context, where edge relations are determined by the learnt emotion-shift labels. Finally, the outputs of graphs are concatenated for final emotion recognition. The loss of emotion prediction task is combined together with those of two perspective’s emotion-shift learning for guiding the training process. Experimental results show that our GAT-CRESA achieves new state-of-art records with 72.77% ACC and 72.81% wa-F1 on IEMOCAP, and 65.44% ACC and 65.04% wa-F1 on MELD, respectively. The ablation results also indicate the effectiveness and rationality of each component in our approach. © The Author(s) 2025.

关键词： Contextual reasoning Emotion recognition in conversations (ERC) Emotion-shift Graph attention

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