Industrial Chemistry & Materials最新文献

{"title":"Coarse-grained models for ionic liquids and applications to biological and electrochemical systems","authors":"Yang Ge, Qiang Zhu, Xueping Wang and Jing Ma","doi":"10.1039/D5IM00021A","DOIUrl":"https://doi.org/10.1039/D5IM00021A","url":null,"abstract":"<p>Ionic liquids (ILs) are a class of molten salts with a collection of exciting properties and have been employed for wide-ranging applications across chemistry, biology, and materials science. However, the high viscosity of ionic liquids challenges atomistic molecular dynamics (MD) simulations in studying their structure–property relationships on large spatiotemporal scales. Coarse-grained (CG) models provide insight into the microscopic structure and intermolecular interactions underlying various properties by eliminating unnecessary atomic details. The general protocol for proposing a new CG model is reviewed, including determination of CG representation and force field (FF) parameterization. Recent advances in polarizable CG models were discussed with the emphasis on Drude oscillators and QM-based polarizable models. An overview was given on some recent applications of machine learning (ML) techniques on development of CG potentials, including the utilization of an ML surrogate model for FF parameterization and the development of ML potentials. Applications and challenges of IL CG models in treating complex systems, including pure solvents, mixtures, biological systems, and electrochemically confined environments, were presented. Finally, prospects for the development of transferable IL CG models are highlighted to extend the applicability to more mesoscopic systems.</p><p>Keywords: Ionic liquids; Coarse-grained models; Polarization effect; Machine learning; Molecular dynamics simulation.</p>","PeriodicalId":29808,"journal":{"name":"Industrial Chemistry & Materials","volume":" 4","pages":" 383-411"},"PeriodicalIF":0.0,"publicationDate":"2025-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/im/d5im00021a?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144641115","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Molecular topology-driven benzocyclobutene-based ultralow dielectrics with copper-matched low thermal expansion†","authors":"Menglu Li, Linfeng Fan, Quan Sun, Meng Xie, Jin Guo and Wenxin Fu","doi":"10.1039/D5IM00051C","DOIUrl":"https://doi.org/10.1039/D5IM00051C","url":null,"abstract":"<p>To address the critical challenge of balancing ultralow dielectric constant (<em>k</em>) with low coefficient of thermal expansion (CTE) in high-frequency electronic applications, this study develops a series of tri-armed benzocyclobutene (BCB)-based resins <em>via</em> rational molecular design. Five functional monomers (Ph-BCB, Ph-ene-BCB, Ph-yne-BCB, TPA-yne-BCB, TPB-yne-BCB) were synthesized through Suzuki, Heck, and Sonogashira coupling reactions, followed by thermal curing to form crosslinked polymers. The introduction of branched architectures and rigid conjugated cores effectively enhanced free volume fraction while suppressing molecular chain mobility, achieving synergistic optimization of dielectric and thermomechanical properties. The cured resins exhibited exceptional performance: dielectric constants as low as 1.83 (TPA-yne-BCB) at 1 kHz, dielectric loss below 0.0015, and CTE values ranging from 19.23–34.63 ppm °C<small>⁻¹</small>, closely matching copper (16 ppm °C<small>⁻¹</small>). The SAXS and WAXS analyses confirmed that enlarged free volume and reduced polarization from optimized topology were key to low-<em>k</em> performance. Additionally, the materials demonstrated outstanding thermal stability (5% weight loss &gt;500 °C), high mechanical strength (elastic modulus up to 10 GPa), and hydrophobicity (water absorption &lt;2%). This work provides a groundbreaking strategy for designing high-performance dielectric materials for 5G millimeter-wave packaging, flexible electronics, and 3D heterogeneous integration.</p><p>Keywords: Benzocyclobutene; Ultralow dielectric constant; Low thermal expansion; Tri-armed monomer; Branched polymers.</p>","PeriodicalId":29808,"journal":{"name":"Industrial Chemistry & Materials","volume":" 5","pages":" 596-606"},"PeriodicalIF":11.9,"publicationDate":"2025-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/im/d5im00051c?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145078704","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis and properties of a novel perfluorinated polyimide with high toughness, low dielectric constant and low dissipation factor†","authors":"Hangqian Wang, Yao Zhang, Xialei Lv, Jinhui Li, Kuangyu Wang, Guoping Zhang and Rong Sun","doi":"10.1039/D5IM00048C","DOIUrl":"https://doi.org/10.1039/D5IM00048C","url":null,"abstract":"<p>With the development of high-frequency communication technologies, polyimide (PI) materials with a low dielectric constant (<em>D</em><small>_k</small>) and low dissipation factor (<em>D</em><small>_f</small>) are urgently needed to reduce signal crosstalk and other transmission problems. The introduction of a trifluoromethyl group is a common strategy to reduce <em>D</em><small>_k</small> and <em>D</em><small>_f</small>, but the bulky trifluoromethyl group would diminish stacking density and consequently lead to inferior mechanical properties. Herein, a novel diamine monomer, 2,3,4,5,6-pentafluororo-3,5-bis(4-aminophenoxy)-1,1-biphenyl (5FBODA), was designed and synthesized using simple reactions. Subsequently, fluorinated diamine and dianhydride were copolymerized with 5FBODA to obtain a series of fluorinated polyimide (FPI) with excellent dielectric properties and good mechanical performances, particularly high elongation at break. The pentafluorophenyl side group showed an obvious electron-withdrawing effect and made the charge of the structure more balanced, which reduced the molecular polarization rate and charge concentration to some extent, significantly helping in reducing <em>D</em><small>_k</small> at high frequency. As the 5FBODA content increased, the large lateral group restricted the movement of the main chain, constrained the dipole polarization, thereby effectively diminishing their <em>D</em><small>_f</small>. Moreover, when 20–30% 5FBODA was added, the pentafluorophenyl side group increased the intermolecular forces, thereby enhancing the elongation at break while maintaining good thermal properties. These FPIs exhibited remarkable advantages for advanced microelectronic packaging applications, providing an innovative solution for the development of next-generation high-performance electronic materials.</p><p>Keywords: Wafer level packaging; Fluorinated polyimide; Low dielectric; High toughness.</p>","PeriodicalId":29808,"journal":{"name":"Industrial Chemistry & Materials","volume":" 5","pages":" 587-595"},"PeriodicalIF":11.9,"publicationDate":"2025-06-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/im/d5im00048c?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145078703","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Green recovery of all-solid-state sodium-ion batteries/lithium-ion batteries by ionic liquids, deep eutectic solvents and low-melting mixture solvents","authors":"Yu Chen, Guojian Zhao, Jiayi Dong, Jing Wang, Dexin Dong, Zheng Li, Mengxi Zhao, Zhuojia Shi and Zihang Niu","doi":"10.1039/D4IM00149D","DOIUrl":"https://doi.org/10.1039/D4IM00149D","url":null,"abstract":"<p>All-solid-state sodium-ion batteries (ASIBs) have good application prospects due to the high energy density, high safety and long lifetime. The excessive use of ASIBs in the near future will inevitably lead to the generation of spent batteries, contributing to environmental pollution and resource waste. In this work, we utilize three types of green solvents—ionic liquids (ILs), deep eutectic solvents (DESs), and low-melting mixture solvents (LoMMSs)—to recover both the cathode and solid electrolyte from ASIBs, as well as the cathode and electrolyte from lithium-ion batteries (LIBs). Results show that the leaching efficiency of Na from the cathode and solid electrolyte of ASIBs by LoMMSs could respectively reach as high as 92.8% and 96.7% at a mild temperature of 80 °C, which is higher than that in ILs and DESs. The highest metal leaching efficiency from ASIBs is similar to that from LIBs. Both LoMMSs and leachate are non-flammable when exposed to a high-temperature torch. In addition, 70 anti-solvents are screened to recover metal from the leachate at room temperature, with acetone yielding the highest precipitation efficiency of 92.0%.</p><p>Keywords: Green solvents; Rechargeable batteries; Solid waste; Green chemistry; Physical properties; Anti-solvents.</p>","PeriodicalId":29808,"journal":{"name":"Industrial Chemistry & Materials","volume":" 4","pages":" 464-474"},"PeriodicalIF":0.0,"publicationDate":"2025-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/im/d4im00149d?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144641117","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Imidazolium ligand-modified Cu2O catalysts for enhancing C2+ selectivity in CO2 electroreduction via local *CO enrichment†","authors":"Rongzhen Chen, Ling Zhang and Yuhang Li","doi":"10.1039/D5IM00052A","DOIUrl":"https://doi.org/10.1039/D5IM00052A","url":null,"abstract":"<p>Electrochemical CO<small>₂</small> reduction (CO<small>₂</small>RR) to synthesize multicarbon products is a critical route for sustainable CO<small>₂</small> utilization, yet achieving high selectivity and current density simultaneously remains challenging. While enhancing *CO coverage on catalysts is pivotal for promoting C–C coupling, the dynamic competition between intermediate enrichment and microenvironment regulation necessitates innovative strategies. Here, we employ surface ligand engineering to construct a tunable hydrophobic microenvironment on Cu<small>₂</small>O catalysts, using imidazolium-based ionic liquids with alkyl side chains of varying lengths. The optimized OMIm-Cu<small>₂</small>O catalyst achieves a C<small>₂₊</small> selectivity of 63.3% in alkaline media and 30.7% in acidic media. Mechanistic studies reveal that hydrophobic long-chain ligands elevate local *CO concentration, facilitating efficient C–C coupling. This work highlights microenvironment modulation as a viable pathway to bridge the gap between high efficiency and industria–current–density performance in CO<small>₂</small>RR.</p><p>Keywords: Electrochemical CO<small>₂</small> reduction; C<small>₂₊</small> product selectivity; Copper-based catalysts; *CO concentration.</p>","PeriodicalId":29808,"journal":{"name":"Industrial Chemistry & Materials","volume":" 4","pages":" 431-439"},"PeriodicalIF":0.0,"publicationDate":"2025-05-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/im/d5im00052a?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144646715","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Silane production from the dichlorosilane by-product of the Siemens process: a comparative study with the trichlorosilane route","authors":"Zi-Yi Chi, Peng-Bo Bai, Wen-De Xiao, Ming-Dong Zhou and Xue-Gang Li","doi":"10.1039/D5IM00040H","DOIUrl":"https://doi.org/10.1039/D5IM00040H","url":null,"abstract":"<p>Silane (SiH<small>₄</small>), a critical electronic specialty gas for semiconductor and renewable energy technologies, is conventionally produced <em>via</em> trichlorosilane (TCS) disproportionation. This study introduced an innovative route utilizing dichlorosilane (DCS), a by-product of the Siemens process, and comparative analysis was also conducted between the reactive distillation (RD) and fixed-bed reactor (FBR) approaches. Process simulations demonstrate that, given TCS as the feedstock and the same silane output, the RD approach reduces energy consumption to &lt;25% of conventional FBR systems by overcoming thermodynamic equilibrium through continuous product removal. When employing the RD approach, the energy consumption using DCS as the feedstock can be reduced to approximately 35% or 22% of that when TCS is utilized, depending on whether the main by-product is silicon tetrachloride (STC) or TCS. This improvement stems from the superior thermodynamic and kinetic properties of DCS disproportionation. The optimal process configuration depends on whether the silane production process is integrated with the Siemens process or a grassroots facility.</p><p>Keywords: Silane; Dichlorosilane; Reactive distillation; Disproportionation; Process simulation.</p>","PeriodicalId":29808,"journal":{"name":"Industrial Chemistry & Materials","volume":" 5","pages":" 578-586"},"PeriodicalIF":11.9,"publicationDate":"2025-05-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/im/d5im00040h?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145078785","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Outstanding Reviewers for Industrial Chemistry & Materials in 2024","authors":"","doi":"10.1039/D5IM90007G","DOIUrl":"https://doi.org/10.1039/D5IM90007G","url":null,"abstract":"<p >We would like to take this opportunity to thank all of <em>Industrial Chemistry &amp; Materials</em>’s reviewers for helping to preserve quality and integrity in the chemical science literature. We would also like to highlight the Outstanding Reviewers for <em>Industrial Chemistry &amp; Materials</em> in 2024.</p>","PeriodicalId":29808,"journal":{"name":"Industrial Chemistry & Materials","volume":" 3","pages":" 255-256"},"PeriodicalIF":0.0,"publicationDate":"2025-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/im/d5im90007g?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144117488","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Systematic investigation of the role of the epoxides as substrates for CO2 capture in the cycloaddition reaction catalysed by ascorbic acid†","authors":"Thalía Ortiz-García, Sergio Posada-Pérez, Layla El-Khchin, David Dalmau, Juan V. Alegre-Requena, Miquel Solà, Valerio D'Elia and Albert Poater","doi":"10.1039/D5IM00037H","DOIUrl":"https://doi.org/10.1039/D5IM00037H","url":null,"abstract":"<p>This work establishes a comprehensive theoretical framework for synthesizing cyclic organic carbonates, crucial for the polymer industry, through the organocatalytic cycloaddition of carbon dioxide (CO<small>₂</small>) to epoxides under mild pressure and temperature conditions. Using advanced computational techniques, the study examines the thermodynamic and kinetic aspects of the reaction, with a particular focus on epoxide substrates featuring diverse substituents. Detailed analysis reveals activation energy barriers and identifies the rate-determining step (rds), offering crucial insights into the molecular processes governing the reaction. An automated data-driven workflow revealed that the buried volume of the epoxide O atoms was among the most influential molecular features affecting reaction barriers. Overall, the findings align with experimental data, offering insights into substrate design for optimized CO<small>₂</small> utilization. This work calls for a systematic exploration of ascorbic acid-based catalyst modifications to optimize energy barriers and improve overall reaction performance, paving the way for rational catalyst design and predictive catalysis in CO<small>₂</small> valorization. The computational study is not limited to basic research or ascorbic acid but is applicable to most catalysts capable of carrying out this reaction in the polymer industry.</p><p>Keywords: Epoxide; CO<small>₂</small> activation; Sustainable catalysis; Data-driven workflows; DFT calculations; Predictive catalysis; Cycloaddition.</p>","PeriodicalId":29808,"journal":{"name":"Industrial Chemistry & Materials","volume":" 4","pages":" 452-463"},"PeriodicalIF":0.0,"publicationDate":"2025-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/im/d5im00037h?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144641062","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Tuning the band gap energy of CuxInyS for superior photothermocatalytic CO2 conversion to C2H4†","authors":"Longlong Wang, Ruirui Wang, Shuang Wei, Kexin Li, Hasnain Nawaz, Bin He, Mengyue Li and Ruixia Liu","doi":"10.1039/D5IM00015G","DOIUrl":"https://doi.org/10.1039/D5IM00015G","url":null,"abstract":"<p >Photothermal catalysis significantly enhances the efficiency of photocatalytic CO<small>₂</small> reduction, offering a promising strategy for accelerated CO<small>₂</small> resource utilization. Herein, a series of Cu<small>_<em>x</em></small>In<small>_<em>y</em></small>S photocatalysts were synthesized, exhibiting tunable band gap energy by varying the Cu/In/S atomic ratios for photothermocatalytic CO<small>₂</small> conversion to C<small>₂</small>H<small>₄</small>. The typical CuInS<small>₂</small> catalyst demonstrates a more negative conduction band, significantly enhancing the electron reduction ability and facilitating the multi-electron reduction of CO<small>₂</small> to C<small>₂</small>H<small>₄</small>. Additionally, the abundant sulfur vacancies in CuInS<small>₂</small> generate additional active sites, enhance charge separation efficiency, and consequently improve catalytic activity. The generation rate of ethylene reaches 45.7 μmol g<small>⁻¹</small> h<small>⁻¹</small> with a selectivity of 79.7%. This study provides a new avenue for producing ethylene in photothermal catalysis, as well as highlighting the superiorities of the CuInS<small>₂</small> catalyst.</p>","PeriodicalId":29808,"journal":{"name":"Industrial Chemistry & Materials","volume":" 4","pages":" 440-451"},"PeriodicalIF":0.0,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/im/d5im00015g?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144641116","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Experimental and theoretical progress on the reduction of Np(vi) with salt-free reagents in the PUREX process","authors":"Xin Huang, Xiao-Bo Li, Qun-Yan Wu and Wei-Qun Shi","doi":"10.1039/D5IM00009B","DOIUrl":"https://doi.org/10.1039/D5IM00009B","url":null,"abstract":"<p>Effectively controlling the oxidation state of neptunium (Np) is crucial for the separation of Np during the advanced plutonium uranium reduction extraction process. The reduction reactions and kinetics of Np(<small>VI</small>) with salt-free reagents were explored by applying experimental and theoretical studies. This review summarizes the reduction reaction, kinetics, mechanism and electronic structures as well as the potential energy surfaces of Np(<small>VI</small>) to Np(<small>V</small>) using salt-free reagents, such as hydrazine, hydroxylamine, aldehydes, oximes, hydroxamic acids and their derivatives. This review will hopefully serve as a useful resource to inspire further research on the reduction of Np(<small>VI</small>) using salt-free reagents.</p><p>Keywords: Reduction kinetics; Reduction mechanism; Np(<small>VI</small>); Salt-free reagents; Theoretical simulation.</p>","PeriodicalId":29808,"journal":{"name":"Industrial Chemistry & Materials","volume":" 4","pages":" 412-430"},"PeriodicalIF":0.0,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/im/d5im00009b?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144646714","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}