{"title":"AdapGNN: enhancing the explainability of GNN models in molecular properties prediction","authors":"Zhangpeng Wei, Wenli Du, Xin Peng, Feng Qian","doi":"10.1007/s11705-026-2659-1","DOIUrl":"10.1007/s11705-026-2659-1","url":null,"abstract":"<div><p>Graph neural networks (GNNs) have played an increasingly important role in molecular property prediction. However, GNN models are prone to face the oversmoothing problem. By reviewing existing works on addressing oversmoothing, we noticed that those methods are designed for graph data and often break the original topological structure. However, it is not acceptable in molecule data which the real physicochemical meanings are lost. Motivated by this, to address the problem of oversmoothing and fill the gap in molecule property prediction, we proposed AdapGNN, a novel model-agnostic framework that designed for molecule property prediction specially. This is achieved through the integration of original node feature into the message-passing step of GNN models. Besides, to emphasize the crucial part of a molecule during predicting and further enhance the explainability of our model, we proposed a weight projection module to generate node-specific weight when merging node features. Furthermore, to validate the efficiency of our method and addressing the problem that existing benchmark data set lacks of the ground-truth of atom importance. We proposed MolExplain, a new benchmark data set for quantitative explainability evaluation in molecule property prediction. Experimental results show that the AdapGNN significantly improves the explainability of GNN models while maintaining high predictive accuracy.</p></div>","PeriodicalId":571,"journal":{"name":"Frontiers of Chemical Science and Engineering","volume":"20 5","pages":""},"PeriodicalIF":4.5,"publicationDate":"2026-03-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147558757","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":"Future-oriented precision creation: recent advances in the intelligent design and synthesis of fine chemicals","authors":"Junpeng Chen, Qilei Liu, Lei Zhang","doi":"10.1007/s11705-026-2658-2","DOIUrl":"10.1007/s11705-026-2658-2","url":null,"abstract":"<div><p>Fine chemicals serve as the cornerstone of modern industry, and the level of their research and development is directly linked to a nation’s core competitiveness. However, traditional trial-and-error research and development paradigm faces severe challenges, including long development cycles, high costs, and low efficiency. In recent years, the rapid advancement of artificial intelligence has brought a disruptive transformation to the chemical research paradigm, enabling an end-to-end intelligent creation process that integrates molecular structure design with synthetic pathway planning, all driven by functional requirements. This article provides a systematic review of the latest research advances at the intersection of artificial intelligence and chemical engineering, focusing on three core aspects: intelligent structure-property relationship models, efficient molecular design methods, and intelligent synthetic pathway planning. It first explores how to construct high-precision property prediction models by integrating mechanistic knowledge with data. Second, it elaborates on novel inverse molecular design methods that shift the focus from screening to <i>de novo</i> design. Finally, it discusses how to bridge the gap from design to manufacturing through the intelligent planning of synthetic routes. This review aims to highlight the immense potential of artificial intelligence in driving the transformation of the fine chemicals industry toward greener, high-value-added, and more intelligent processes, and to provide an outlook on its future directions.</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 5","pages":""},"PeriodicalIF":4.5,"publicationDate":"2026-02-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147338476","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}
Shuaijun Fan, Jun Jia, Jialin Chen, Wentong Chen, Jingxiang Ma, Shuangchen Ma
{"title":"Application and kinetics of inorganic ammonia carbon capture: current status, theory, and perspectives","authors":"Shuaijun Fan, Jun Jia, Jialin Chen, Wentong Chen, Jingxiang Ma, Shuangchen Ma","doi":"10.1007/s11705-026-2655-5","DOIUrl":"10.1007/s11705-026-2655-5","url":null,"abstract":"<div><p>The inorganic ammonia carbon capture and co-production of ammonium fertilizer provides a good idea for low carbon production in coal-fired power plants. The integration of capture and utilization is expected to solve the problems of high energy consumption, high operating cost, and difficult utilization. In this paper, theories, product transformation, and application of the inorganic ammonia carbon capture are discussed, and the problems, such as low efficiency and serious NH<sub>3</sub> escape are summarized. The mass transfer kinetics is the common method to solve the above problems. Therefore, this paper summarizes the mass transfer kinetics model from three progressive levels, and focuses on the ‘mass transfer + reaction kinetics with the features of inorganic ammonia carbon capture’ theories and research methods of CO<sub>2</sub> absorption and NH<sub>3</sub> escape/absorption. Further, the relationship between the model and the design of the inorganic ammonia carbon capture system is established. The prediction of flux has been put forward based on the theory and research method of mass transfer kinetics model. The way of screening inhibitors or absorbents is proposed based on two principles of inhibiting NH<sub>3</sub> escape. Finally, the challenges and prospects of the inorganic ammonia carbon capture are mentioned, and the future trend of power plant centered on NH<sub>3</sub> is discussed.\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 5","pages":""},"PeriodicalIF":4.5,"publicationDate":"2026-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147337409","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":"Comparison of spontaneous combustion behaviors of tar-rich and tar-inclusive coals","authors":"Kai Wang, Yingjie Wang, Quanfang Li, Jiayou Ding","doi":"10.1007/s11705-026-2657-3","DOIUrl":"10.1007/s11705-026-2657-3","url":null,"abstract":"<div><p>As an unconventional hydrocarbon resource integrating coal, oil, and gas properties, tar-rich coal holds promise for advancing green and low-carbon utilization in the coal industry. The thermogravimetry and differential scanning calorimetry with different heating rates were employed to identify the combustion characteristics and oxidation reaction kinetics of coals. The research finds that the lower thermal thresholds accelerate tar-rich coal’s transition to ignition. At low heating rates, pyrolysis dominates tar-rich coal mass loss, the average activation energy for the pyrolysis of tar-rich coal exceeds that for tar-inclusive coal by more than 22.2 kJ·mol<sup>−1</sup>. During the entire exothermic process, the <i>E</i> value of tar-rich coal in the thermal decomposition stage is 15·kJ-mol<sup>−1</sup> higher than that of tar-inclusive coal. In the combustion stage, the activation energy of tar-rich coal is 5 kJ·mol<sup>−1</sup> lower than that of tar-inclusive coal. This indicates that the hydrogen-rich structure makes its decomposition process have a higher activation energy, and the small molecules produced during the decomposition enable tar-rich coal to enter the combustion stage more quickly and efficiently. It provided a certain basis for the <i>in situ</i> thermal decomposition mining of tar-rich coal, ultimately facilitating the safe and sustainable utilization of this hybrid energy resource.</p></div>","PeriodicalId":571,"journal":{"name":"Frontiers of Chemical Science and Engineering","volume":"20 5","pages":""},"PeriodicalIF":4.5,"publicationDate":"2026-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147337408","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":"Beyond Haber-Bosch: emerging pathways for sustainable ammonia synthesis","authors":"Feng Yu","doi":"10.1007/s11705-026-2656-4","DOIUrl":"10.1007/s11705-026-2656-4","url":null,"abstract":"","PeriodicalId":571,"journal":{"name":"Frontiers of Chemical Science and Engineering","volume":"20 5","pages":""},"PeriodicalIF":4.5,"publicationDate":"2026-02-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147336116","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}
Guilian Wang, Ka Tsun Wong, Yihan Lu, Yuhui Huang, S. C. Edman Tsang, Pu Zhao
{"title":"Tailoring ammonia adsorption in UiO-67 via defect and metal site engineering","authors":"Guilian Wang, Ka Tsun Wong, Yihan Lu, Yuhui Huang, S. C. Edman Tsang, Pu Zhao","doi":"10.1007/s11705-026-2653-7","DOIUrl":"10.1007/s11705-026-2653-7","url":null,"abstract":"<div><p>NH<sub>3</sub> has emerged as a promising carbon-free energy carrier, yet its toxicity and environmental impact drive the need for adsorbents with tunable adsorption properties. Metal-organic frameworks (MOFs), particularly UiO-67, offer an ideal platform due to their high porosity and structural versatility. This work demonstrates two complementary strategies for tailoring NH<sub>3</sub> adsorption in UiO-67: defect engineering via modulator-induced linker vacancies using acids of varying acidity, and post-synthetic metalation with copper to introduce open metal sites. Defect engineering enables nearly 10-fold control over defect density, leading to tunable stepwise NH<sub>3</sub> adsorption isotherms, while copper functionalization enhances uptake by over 50% in the optimal sample. Structural changes were systematically characterized, allowing correlation between material structure and adsorption performance. The study establishes defect control and metal incorporation as effective and complementary approaches for designing application-specific NH<sub>3</sub> MOF adsorbents.</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 4","pages":""},"PeriodicalIF":4.5,"publicationDate":"2026-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147342481","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}
Junjie Liu, Bingqian Kang, Xinyi Zhao, Yingzhou Lu, Hongwei Fan
{"title":"Minute-level interfacial polymerization of covalent organic framework membranes for high-flux nanofiltration","authors":"Junjie Liu, Bingqian Kang, Xinyi Zhao, Yingzhou Lu, Hongwei Fan","doi":"10.1007/s11705-026-2654-6","DOIUrl":"10.1007/s11705-026-2654-6","url":null,"abstract":"<div><p>Covalent organic framework (COF) membranes are promising for water treatment applications owing to their uniform pores and outstanding chemical stability. However, the harsh conditions and low synthetic efficiency of conventional solvothermal synthesis of COF membranes have severely hindered their practical development. Herein, we developed a dynamic interfacial polymerization strategy to rapidly construct a TpPa-1 selective layer on a polyacrylonitrile substrate within only 3 min. This method enabled the rapid and efficient fabrication of COF membranes by confining the reaction region to shorten the diffusion path of the monomers while exploiting the intrinsic high reactivity of TpPa-1 monomers. The rapid fabrication resulted in a thinner selective layer and enhanced permeance performance. In the methyl blue/Na<sub>2</sub>SO<sub>4</sub> nanofiltration test, the separation factor reached 212, with a permeance of 865 L·m<sup>−2</sup>·h<sup>−1</sup>·MPa<sup>−1</sup>, outperforming most previously reported COF membranes.\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 5","pages":""},"PeriodicalIF":4.5,"publicationDate":"2026-01-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147342174","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":"Catalytic mechanism of inherent alkali and alkaline earth metals on energy crop char during the CO2 gasification process","authors":"Yun Liu, Zhen Bao, Yuan Zhang, Peng Zhang","doi":"10.1007/s11705-026-2650-x","DOIUrl":"10.1007/s11705-026-2650-x","url":null,"abstract":"<div><p>The catalytic mechanism of inherent alkali and alkaline earth metals is crucial for enhancing the gasification efficiency of energy crop char with CO<sub>2</sub>. In this study, the gasification reactivity and surface structural characteristics were investigated using a combination of thermogravimetric analysis, Raman spectroscopy, X-ray diffraction, scanning electron microscopy, and X-ray photoelectron spectroscopy. Herein, the char samples were prepared from <i>Arundo donax</i> in a fixed-bed reactor. The results revealed that gasification reactivity of char-samples increased progressively as the temperature rose from 800 to 950 °C. Importantly, despite acid washing inducing a more disordered carbon structure with a higher defect density, the reactivity of the treated char was significantly reduced at the same temperature. Kinetic analysis further quantified that the average activation energy of biochar increased from 164.30 to 210.85 kJ·mol<sup>−1</sup> after the removal of alkali and alkaline earth metals by acid washing. These results together indicated that the catalysis effects of alkali and alkaline earth metals played the key role on the gasification reactivity. Temperature-programmed desorption demonstrated that alkali and alkaline earth metals acted as catalytic active centers to optimize gasification reaction pathways by promoting carbon-oxygen surface active complex formation.\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 4","pages":""},"PeriodicalIF":4.5,"publicationDate":"2026-01-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147342119","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}
Yan Zhang, Qinghai Huang, Xinyan Yan, Yuejia Song, Zhiwen Wang, Zhaojin Lu, Lian Zhang, Hang Yang, Likun Ma, Zhishan Bai
{"title":"Coalescence dynamics of sessile and pendant droplets on fibers and mechanisms of secondary droplet formation","authors":"Yan Zhang, Qinghai Huang, Xinyan Yan, Yuejia Song, Zhiwen Wang, Zhaojin Lu, Lian Zhang, Hang Yang, Likun Ma, Zhishan Bai","doi":"10.1007/s11705-026-2647-5","DOIUrl":"10.1007/s11705-026-2647-5","url":null,"abstract":"<div><p>As a cost-effective oil-water separation technology, fiber coalescers rely on a thorough understanding of the droplet coalescence mechanism. However, current research has primarily focused on the single process of sessile-sessile droplet coalescence. Using high-speed imaging and the mask region-based convolutional neural network, this study provided the first quantitative characterization of the complete dynamics of asymmetric pendant-sessile droplet coalescence, a phenomenon more prevalent in industrial settings. It was discovered that this process comprises three stages. In the liquid bridge formation stage (Stage I), the lateral expansion of the liquid bridge was dominated by the capillary pressure difference, and the influence of sessile-to-pendant droplet radius ratios on this process was negligible. The oscillation decay stage (Stage II) exhibited the uniqueness of the asymmetric system, where fiber adhesion accelerated energy dissipation, leading to rapid oscillation decay, while the amplitude of the capillary wave on the pendant droplet side was significantly enhanced with an increasing the size ratio. Ultimately, in the stable morphology formation stage (Stage III), increasing the size ratio to 1.5 could significantly reduce the size of the secondary droplets. These findings provided direct strategies for reducing polydisperse secondary droplets in industrial coalescers and enhancing separation efficiency.\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 4","pages":""},"PeriodicalIF":4.5,"publicationDate":"2026-01-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146026719","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":"Numerical simulation study on the reaction mechanism of atmospheric pressure non-equilibrium CO2/H2O plasma discharge","authors":"Hancheng Xu, Kaiyue Gao, Chunjing Wang, Jing Li, KeXin Zhen, Chuanjie Chen, Muyang Qian, BingYan Dong, Dezhen Wang","doi":"10.1007/s11705-026-2641-y","DOIUrl":"10.1007/s11705-026-2641-y","url":null,"abstract":"<div><p>This study develops a two-dimensional fluid model for atmospheric pressure non-equilibrium CO<sub>2</sub>-H<sub>2</sub>O plasma needle-plate configuration, incorporating a comprehensive set of plasma chemical reactions and photoionization effects. It focuses on investigating the influence of the CO<sub>2</sub>/H<sub>2</sub>O concentration ratio and quenching pressure on plasma streamer initiation and propagation dynamics. Numerical simulations show that increasing initial water vapor content significantly reduces electron energy and density, causing the discharge channel to contract when the reduced electric field is below 200 Td, due to strong dissociative adsorption reactions between electrons and water molecules. At higher reduced electric fields (above 200 Td), variations in water vapor content have minimal impact on primary electron transport parameters, likely because dissociative and ionizing collisions between electrons and CO<sub>2</sub>/H<sub>2</sub>O molecules become dominant. Increasing the quenching pressure enhances photoionization, but plasma discharge remains primarily sustained by direct electron-impact ionization. Low initial water vapor content and elevated quenching pressure both accelerate streamer propagation, with the concentration ratio exerting a more significant effect. Finally, the primary reaction pathways for key products (CO, OH, and electrons) are analyzed. These findings contribute to a better understanding of how the reactant concentration ratio and quenching pressure regulate the discharge reaction mechanism in atmospheric pressure non-equilibrium CO<sub>2</sub>-H<sub>2</sub>O plasma.\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 3","pages":""},"PeriodicalIF":4.5,"publicationDate":"2026-01-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146026836","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}