Frontiers of Chemical Science and Engineering最新文献

{"title":"Economic and environmental comparison of mainstream and potential alternative routes: a study on one-step and two-step processes for methacrylonitrile production via isobutene ammoxidation","authors":"Mengzhen Zhu,&nbsp;Xinrui Song,&nbsp;Zhibo Zhang,&nbsp;Jiarong Lu,&nbsp;Xiaolin Zhu,&nbsp;Xin Zhou,&nbsp;Xiang Feng,&nbsp;Hao Yan,&nbsp;Guozhen Qi","doi":"10.1007/s11705-026-2701-3","DOIUrl":"10.1007/s11705-026-2701-3","url":null,"abstract":"<div><p>Methacrylonitrile is an indispensable chemical intermediate in aerospace and wind energy material manufacturing. Currently, the one-step isobutene ammoxidation process is the industrial mainstream for its production, but its drawbacks of high reaction temperature, many byproducts and high purification energy consumption have prompted researchers to explore alternatives. Although the two-step ammoxidation process has theoretical advantages, it is still in the experimental stage, with its economic and environmental benefits not systematically evaluated. Under unified conditions (99.5% product purity, 1 t·h⁻¹ isobutene feed), this study compared the two processes via technoconomic analysis and life cycle assessment. Results show the two-step process has a higher yield (82.4% <i>vs.</i> 77.3%), while the one-step process is superior in unit cost (1.90 <i>vs.</i> 2.23 USD·kg_MAN⁻¹) and life cycle carbon emissions (7.42 <i>vs.</i> <span>(9.10 text{t}_{text{CO}_2text{-eq}} cdot text{t}_{text{MAN}} ^{-1})</span>). Sensitivity analysis indicates yield is key to the two-step process’s competitiveness: each 1% increase reduces cost by 0.07 USD·kg_MAN⁻¹ and emissions by <span>(0.37 text{t}_{text{CO}_2text{-eq}} cdot text{t}_{text{MAN}} ^{-1})</span>, and 86.9% yield makes it comparable to the one-step process. Thus, improving yield to over 86.9% via catalyst modification is critical for its industrialization, providing quantitative targets for optimization and a scientific basis for process selection and sustainability assessment.\u0000</p><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":571,"journal":{"name":"Frontiers of Chemical Science and Engineering","volume":"20 11","pages":""},"PeriodicalIF":4.2,"publicationDate":"2026-08-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148871754","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Combined effects of Si-OH content and pore size of SiO2 carriers on Ni3P/SiO2 catalysts for selective dimethyl oxalate hydrogenation to methyl glycolate","authors":"Yuhui Wang,&nbsp;Xiaobo Feng,&nbsp;Yaqin Wu,&nbsp;Chenyan Fu,&nbsp;Yuxin Duan,&nbsp;Zhiyang Ren,&nbsp;Tianlong Liu,&nbsp;Jingpei Cao","doi":"10.1007/s11705-026-2699-6","DOIUrl":"10.1007/s11705-026-2699-6","url":null,"abstract":"<div><p>The selective hydrogenation of dimethyl oxalate (DMO) to methyl glycolate (MG) is critical for biodegradable polyglycolic acid production, but MG is prone to overhydrogenation to ethylene glycol. Ni₃P/SiO₂ catalysts show promise in selective hydrogenation due to their unique electronic structure and thermal stability. The conventional strategies to enhance the performance of these catalysts rely on maximizing the carrier specific surface area to expose more active sites. In this study, we synthesized three spherical SiO₂ carriers with similar particle diameters but different internal structures to load Ni₃P. Unexpectedly, among the three catalysts, the highest-surface-area Ni₃P/SiO₂-II catalyst exhibited the best Ni₃P dispersion yet the poorest DMO conversion (only 55.4%), as its micro-mesoporous structure compromised the formation of phase-pure Ni₃P and limited the effective utilization of active sites. The lowest-surface-area Ni₃P/SiO₂-III, which lacks sufficient Si-OH anchoring, suffered from severe Ni₃P agglomeration but still achieved 75.4% DMO conversion owing to its mesoporous structure. In contrast, Ni₃P/SiO₂-I, despite its low surface area, achieved excellent performance with 92.2% DMO conversion and 94.8% MG selectivity at 220 °C, benefiting from abundant Si-OH groups and large mesopores. Systematic characterization revealed that the density of surface Si-OH groups and the pore size were the two carrier properties responsible for the observed differences in catalytic activity. Further analysis showed that abundant Si-OH groups suppressed Ni₃P agglomeration via chemical anchoring, while large mesopores enabled sufficient Ni-P precursor contact to ensure pure Ni₃P formation and also enhance DMO accessibility and timely MG diffusion. This combination promoted activity and maintained high MG selectivity by minimizing overhydrogenation. Thus, besides specific surface area, abundant Si-OH groups combined with large mesopores are key factors for Ni₃P catalytic performance in DMO hydrogenation.\u0000</p><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":571,"journal":{"name":"Frontiers of Chemical Science and Engineering","volume":"20 11","pages":""},"PeriodicalIF":4.2,"publicationDate":"2026-08-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148871755","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Electromagnetic induction heating for endothermic reactions in energy chemical engineering: a review on susceptor design and reaction coupling","authors":"Yuxin Yan,&nbsp;Xuhui Zhang,&nbsp;Zhenyu Liu,&nbsp;Lei Shi,&nbsp;Qingya Liu","doi":"10.1007/s11705-026-2702-2","DOIUrl":"10.1007/s11705-026-2702-2","url":null,"abstract":"<div><p>The majority of energy chemical processes require heat supply to sustain reactions. The conventional heat supply relies mainly on fossil fuel combustion, plagued by high energy consumption and intensive carbon emissions. Advanced heating technologies are urgently demanded for low-carbon transition. Electromagnetic induction heating (EIH), featuring non-contact heating, ultra-fast temperature ramp rate, and high energy efficiency, has emerged as a promising technical pathway for the low-carbon transformation of energy chemical engineering. This paper reviews the research progress of EIH utilization in energy chemical processes, focusing on performance regulation strategies and typical reaction applications of three susceptor categories: carbon-based, macroscopic metal, and magnetic nanoparticle susceptors. Carbon-based susceptors enable reactant-heat source integration for high-temperature carbon-involved endothermic reactions such as calcium carbide synthesis; macroscopic metal susceptors combine excellent machinability with heat-catalysis synergy and support tunable temperature gradients for staged conversion; magnetic nanoparticle susceptors feature high specific heating power and excel in microscale local hot spot intensification for medium-low temperature catalysis. Overall, EIH achieves deep heat-reaction coupling and serves as an effective electrification solution for strongly endothermic processes, with excellent adaptability to intermittent green electricity. Future key research directions include long-life susceptor optimization, multiphysics coupling simulation, and standardized techno-economic evaluation for industrial scale-up.\u0000</p><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":571,"journal":{"name":"Frontiers of Chemical Science and Engineering","volume":"20 11","pages":""},"PeriodicalIF":4.2,"publicationDate":"2026-08-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148871753","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Advancing lithium-ion batteries through integrated health monitoring and intelligent thermal management","authors":"Guangya Zhang,&nbsp;Wei Zhu,&nbsp;Yue Huang,&nbsp;Chang Yin,&nbsp;Man Zhou,&nbsp;Yuan Deng","doi":"10.1007/s11705-026-2695-x","DOIUrl":"10.1007/s11705-026-2695-x","url":null,"abstract":"<div><p>The growing demand for lithium-ion batteries to operate under extreme conditions, including fast charging and wide temperature ranges, has significantly narrowed the margin between performance and safety. Under such demanding scenarios, battery failure arises from the complex coupling of electrochemical, thermal, and mechanical degradation. Critically, the phenomena of lithium plating, interfacial growth, and gas generation drive thermal instability, and also produce corresponding physical signals for early warning. However, conventional safety strategies still rely heavily on delayed external measurements, which are often insufficient to capture early internal thermal and degradation evolution. This review critically examines the emerging paradigm of deeply integrating health monitoring with thermal management. By linking fundamental degradation mechanisms to the physical origins of diagnostic signals, we evaluate emerging internal perception technologies, with a focus on advanced thermal, mechanical and gas-based sensing. We further summarize the transition of thermal management from external regulation to localized internal intervention. We then discuss how multimodal sensing signals can be fused to interpret battery states, assign risk levels, and coordinate adaptive thermal responses. Ultimately, this review outlines future directions centered on intelligent, self-regulating battery architectures, enabled by the integration of multifunctional materials, embedded sensing, and digital-twin-driven data fusion.\u0000</p><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":571,"journal":{"name":"Frontiers of Chemical Science and Engineering","volume":"20 10","pages":""},"PeriodicalIF":4.2,"publicationDate":"2026-08-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148927564","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Unraveling the critical role of initial isomerization in n-hexane catalytic cracking over HZSM-5 with molecular kinetic model","authors":"Rui Li,&nbsp;Yuming Li,&nbsp;Ruipu Wang,&nbsp;Siying An,&nbsp;Yan Zhang,&nbsp;Qingxin Yang,&nbsp;Zhengyu Chen,&nbsp;Kebin Chi,&nbsp;Dejun Shi,&nbsp;Zhongdong Zhang,&nbsp;Caizhong Hu,&nbsp;Linzhou Zhang,&nbsp;Guiyuan Jiang","doi":"10.1007/s11705-026-2700-4","DOIUrl":"10.1007/s11705-026-2700-4","url":null,"abstract":"<div><p>Although HZSM-5 zeolite is widely used in catalytic cracking reactions, most relevant studies have not thoroughly examined the initial reaction behavior of <i>n</i>-hexane catalytic cracking, leading to an insufficient understanding of molecular-scale reaction mechanisms. Herein, we conducted precise catalyst tests to establish a molecular-scale reaction kinetic model for <i>n</i>-hexane catalytic cracking. The results showed that isohexane is an important primary product of the reaction. Two reaction networks, with and without <i>n</i>-hexane isomerization to isohexane, were compared, revealing that isohexane directly influences ethylene and propylene formation pathways and indirectly affects substances like isobutane. Results from the kinetic model showed that consideration of the pathway of <i>n</i>-hexane isomerization to isohexane helps reduce model errors. The detailed investigation indicated that the pathway of <i>n</i>-hexane isomerization exerts opposite effects on the formation of ethylene and propylene, and the model conclusions were confirmed by co-feeding experiments, which demonstrated that adding isohexane boosts ethylene selectivity and suppresses propylene formation. The present study deepens the understanding of the <i>n</i>-hexane cracking mechanism and provides a basis for the directional regulation of reaction pathways and the optimization of industrial process conditions.</p><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":571,"journal":{"name":"Frontiers of Chemical Science and Engineering","volume":"20 11","pages":""},"PeriodicalIF":4.2,"publicationDate":"2026-08-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148871566","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Multimodal molecular representation with latent space mixing for RON prediction of pure and mixed fuels","authors":"Zhicheng Xin,&nbsp;Liang Zhao,&nbsp;Dongyang Liu,&nbsp;Jingjing Wang,&nbsp;Jiaojiao Wang,&nbsp;Haifeng Li,&nbsp;Jinsen Gao,&nbsp;Chunming Xu","doi":"10.1007/s11705-026-2698-7","DOIUrl":"10.1007/s11705-026-2698-7","url":null,"abstract":"<div><p>Accurate prediction of the research octane number (RON) is essential for clean fuel design, engine optimization, and gasoline blending, yet experimental measurements remain expensive, and mixture blending behavior is difficult to describe using conventional linear rules. To address this challenge, we developed an interpretable multimodal molecular representation framework based on latent space mixing. Because the reliability of mixture prediction depends on the quality of the pure-component representations, a multimodal encoder was built for pure components by integrating graph neural network embeddings, molecular access system (MACCS) fingerprints, and molecular descriptors selected through a residual-guided strategy. The trained pure-component encoder was then transferred to mixture prediction. For the pure-component test set, the model achieved an <i>R</i>² value of 0.9373 and a mean absolute error (MAE) of 4.04. For the mixtures, the latent space model achieved an <i>R</i>² of 0.9736 and an MAE of 1.46. The ablation results showed that the graph topology provided the strongest contribution, whereas the MACCS fingerprints and descriptors supplied complementary information. Atom-level attention analysis identified a graph-branch emphasis on the local structural environments associated with the RON. Finally, the mixture model was applied to fuel formulation design, where inverse searching under the target RON constraints generated a feasible candidate formulation. These results demonstrated that composition-weighted molecular embedding is a promising strategy for mixture RON prediction and fuel formulation.</p><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":571,"journal":{"name":"Frontiers of Chemical Science and Engineering","volume":"20 11","pages":""},"PeriodicalIF":4.2,"publicationDate":"2026-08-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148927366","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Zr-modified LiMn2O4-based film electrode with enhanced electrical conductivity and structural stability for electrochemical lithium extraction from brine lakes","authors":"Peng Li,&nbsp;Yongzhen Ma,&nbsp;Wenbiao Ma,&nbsp;Yingjie Liu,&nbsp;Xiaowei An,&nbsp;Jin Chang,&nbsp;Zheng Zhang,&nbsp;Xiaogang Hao","doi":"10.1007/s11705-026-2694-y","DOIUrl":"10.1007/s11705-026-2694-y","url":null,"abstract":"<div><p>The limited structural stability and intrinsic electronic conductivity of LiMn₂O₄ (LMO) remain key challenges hindering its application in electrochemically switched ion exchange (ESIX)-based lithium extraction. In this study, a zirconium-modified LiMn₂O₄ (LZMO) film electrode was developed for selective lithium extraction from brine. Combined experimental and density functional theory analyses revealed that Zr modification simultaneously enhanced electronic conductivity and structural stability by tuning the electronic structure and strengthening Mn-O hybridization. The modulation of the electronic structures accelerated charge transfer and elevated the electrochemical kinetics. In addition. the optimized local coordination of Mn-O lowered the proportion of Mn³⁺ and strengthened metal-oxygen bonding, which effectively suppressed Mn dissolution and improved structural integrity. For treating the real brine (Qarhan Salt Lake), the lithium intercalation capacity of the optimized LZMO-0.03 film electrode reached 22.16 mg·g⁻¹, and the energy consumption for lithium extraction was only 3.61 Wh·mol⁻¹ under constant current-constant voltage mode. The calculated separation factor for Li/Mg is as high as 685.43. After 20 successive intercalation-deintercalation cycles, Mn dissolution decreased to approximately 51.8% of that of the pristine LMO electrode. This study provides a feasible strategy for balancing the structural stability and electrochemical kinetics of LMO-based electrodes, thereby guiding the design of advanced electrochemical lithium extraction materials.\u0000</p><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":571,"journal":{"name":"Frontiers of Chemical Science and Engineering","volume":"20 10","pages":""},"PeriodicalIF":4.2,"publicationDate":"2026-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148927710","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Active learning-assisted optimization and investigation of gas diffusion layer physical properties in anion exchange membrane water electrolyzers","authors":"Junliang Xiao,&nbsp;Shengwei Yuan,&nbsp;Lin Guo,&nbsp;Haoyang Tang,&nbsp;Haiyang Zhao,&nbsp;Liang Wang,&nbsp;Fan Fan,&nbsp;Yang Zhou,&nbsp;Quan Xu","doi":"10.1007/s11705-026-2693-z","DOIUrl":"10.1007/s11705-026-2693-z","url":null,"abstract":"<div><p>To address the challenge of synergistic optimization of the multi-physical property parameters for the gas diffusion layer—a core component of anion exchange membrane water electrolyzers (AEMWEs)—this study establishes an integrated analytical framework combining multi-physics mechanism simulation and active learning-based intelligent optimization. Based on a three-dimensional steady-state multi-physics coupling numerical model of AEMWEs, the regulatory mechanisms of permeability, electrical conductivity, and porosity in the mass transport and heat transfer processes were elucidated. On this basis, a multi-model weighted ensemble active learning surrogate model was constructed to optimize the ele0ctrochemical performance of the electrolyzer. The model achieved a root mean square error (RMSE) of 16.5539 and a mean absolute error (MAE) of 12.9643 during the training process. On the test set, the model achieved a coefficient of determination (<i>R</i>²) of 0.9994, an RMSE of 5.0240, and an MAE of 4.0694. The optimal parameter combination for electrochemical performance identified by the proposed framework (a permeability of 1.18 × 10⁻¹⁰ m², an electrical conductivity of 2208.86 S·m⁻¹, and a porosity of 0.605) effectively suppresses local heat accumulation and eliminates mass transport bottlenecks. Detailed post-optimization analyses further demonstrated that the optimal parameter combination achieved a favorable balance between the optimal electrochemical response and acceptable multi-physics field distribution uniformity.\u0000</p><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":571,"journal":{"name":"Frontiers of Chemical Science and Engineering","volume":"20 10","pages":""},"PeriodicalIF":4.2,"publicationDate":"2026-07-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148613967","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Machine learning-guided discovery of γ-Al2O3 as defect-rich structural ensemble governs single-atom Pt catalysis","authors":"Ka Lok Cliff Choong,&nbsp;Ran Luo,&nbsp;Zhi-Jian Zhao,&nbsp;Jinlong Gong","doi":"10.1007/s11705-026-2690-2","DOIUrl":"10.1007/s11705-026-2690-2","url":null,"abstract":"<div><p><i>γ</i>-Al₂O₃ is one of the most widely used catalyst supports in heterogeneous catalysis, yet its catalytic role remains unclear due to intrinsic structural disorder and complex surface species. This paper describes the development of a high-accuracy Al–O–H machine learning interatomic potential combined with global optimization to explore the structural landscape of <i>γ</i>-Al₂O₃ and its influence on propane dehydrogenation over single-atom Pt catalysts. Two energetically favorable structures, <i>γ</i>-no aluminum vacancy (NAV) and <i>γ</i>-aluminum vacancy (AV), are identified with energies lower than the conventional model by up to 34.44 meV·(f.u.)⁻¹. These optimized structures expose abundant penta-coordinated Al³⁺ sites on the (100) surface, serving as preferred anchoring sites for Pt atoms. Simulated X-ray diffraction patterns indicate that <i>γ</i>-AV shows better qualitative agreement with experimental data. Surface phase diagrams further reveal that defect-rich surfaces are thermodynamically stabilized under realistic reaction conditions. Catalytic calculations demonstrate that <i>γ</i>-NAV and <i>γ</i>-AV significantly reduce propane dehydrogenation activation barriers through enhanced metal-support interactions associated with penta-coordinated Al³⁺ sites and defect-modulated local environments. These results suggest that <i>γ</i>-Al₂O₃ is better described as an ensemble of defect-rich surface configurations rather than a single crystal structure. These findings establish a direct relationship between atomic structure, defect chemistry, and catalytic performance in <i>γ</i>-Al₂O₃.</p><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":571,"journal":{"name":"Frontiers of Chemical Science and Engineering","volume":"20 10","pages":""},"PeriodicalIF":4.2,"publicationDate":"2026-07-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148613425","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"State of health estimation of lithium batteries based on a transformer with physical constraints and multidimensional feature fusion","authors":"Hao Guo,&nbsp;Jinye Lu,&nbsp;Kun Wang,&nbsp;Puming Yu,&nbsp;Huajun Dong,&nbsp;Kai Wang","doi":"10.1007/s11705-026-2689-8","DOIUrl":"10.1007/s11705-026-2689-8","url":null,"abstract":"<div><p>To address the key bottlenecks in the state of health prediction of lithium-ion batteries under random variable load conditions, such as poor physical consistency, insufficient feature representation, and non-physical fluctuations in the prediction curves, this paper proposes a high-precision state of health prediction model that combines physical information constraints and multi-dimensional features, aiming to enhance the safety and long-term reliability of the battery management system. A neural network-transformer framework based on physical information was constructed, converting the consistency laws of irreversible battery aging into regularization loss terms in the training process to ensure physical rationality. Multidimensional coupled features including voltage, current, and cycle count were extracted to characterize the aging characteristics of the battery, and Bayesian optimization was applied to adaptively adjust key hyperparameters. Experimental results show that this model outperforms the comparison models in terms of MAE, RMSE, and R² metrics, effectively suppressing non-physical fluctuations, balancing high prediction accuracy and physical rationality, and providing technical support for the full life cycle health management and safe operation of lithium-ion batteries.</p><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":571,"journal":{"name":"Frontiers of Chemical Science and Engineering","volume":"20 10","pages":""},"PeriodicalIF":4.2,"publicationDate":"2026-07-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148613448","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}