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Effect of solvent on the initiation mechanism of living anionic polymerization of styrene:A computational study

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Chinese Journal of chemical engineering 2024年第5期69卷 135-142页

作者： Shen Li Yin-Ning Zhou Zhong-Xin Liu Zheng-Hong Luo School of chemical engineering and Technology Hainan UniversityHaikou 570228China department of chemical engineering School of Chemistry and Chemical EngineeringState Key Laboratory of Metal Matrix CompositesShanghai Jiao Tong UniversityShanghai 200240China

For living anionic polymerization(LAP),solvent has a great influence on both reaction mechanism and *** this work,by using the classical butyl lithium-styrene polymerization as a model system,the effect of solvent on the mechanism and kinetics of LAP was revealed through a strategy combining density functional theory(DFT)calculations and kinetic *** terms of mechanism,it is found that the stronger the solvent polarity,the more electrons transfer from initiator to solvent through detailed energy decomposition analysis of electrostatic interactions between initiator and solvent ***,we also found that the stronger the solvent polarity,the higher the monomer initiation energy barrier and the smaller the initiation rate ***,initiation is more favorable at lower temperatures based on the calculated results ofΔG_(TS).Finally,the kinetic characteristics in different solvents were further examined by kinetic *** is found that in benzene and n-pentane,the polymerization rate exhibits first-order ***,slow initiation and fast propagation were observed in tetrahydrofuran(THF)due to the slow free ion formation rate,leading to a deviation from first-order kinetics.

关键词： Living anionic polymerization Solvent effect Reaction kinetics Computational chemistry Mathematical modeling Kinetic modeling

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Integrated CO_(2)capture and reduction catalysis:Role ofγ-Al_(2)O_(3)support,unique state of potassium and synergy with copper

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Journal of Environmental Sciences 2024年第6期140卷 113-122页

作者： Donato Pinto Stefano Minorello Zhouping Zhou Atsushi Urakawa Catalysis engineering Department of Chemical EngineeringDelft University of TechnologyDelft2629HZNetherlands

Carbon dioxide capture and reduction(CCR)process emerges as an efficient catalytic strategy for CO_(2)capture and conversion to valuable chemicals.K-promoted Cu/Al_(2)O_(3)catalysts exhibited promising CO_(2)capture efficiency and highly selective conversion to syngas(CO+H_(2)).The dynamic nature of the Cu-K system at reaction conditions complicates the identification of the catalytically active phase and surface *** present work aims at more precise understanding of the roles of the potassium and copper and the contribution of the metal oxide ***γ-Al_(2)O_(3)guarantees high dispersion and destabilisation of the potassium phase,potassium and copper act synergistically to remove CO_(2)from diluted streams and promote fast regeneration of the active phase for CO_(2)capture releasing CO while passing H_(2).A temperature of 350℃is found necessary to activate H_(2)dissociation and generate the active sites for CO_(2)*** effects of synthesis parameters on the CCR activity are also described by combination of ex-situ characterisation of the materials and catalytic testing.

关键词： Carbon dioxide Carbon capture and utilisation CO_(2)capture and reduction Solid CO_(2)sorbents Heterogeneous catalysis Potassium Copper catalysts Aluminium oxide

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Machine learning for membrane design and discovery

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Green Energy & Environment 2024年第1期9卷 54-70页

作者： Haoyu Yin Muzi Xu Zhiyao Luo Xiaotian Bi Jiali Li Sui Zhang Xiaonan Wang department of chemical engineering Tsinghua University100084BeijingChina School of Materials Science&engineering Tsinghua University100084BeijingChina department of chemical and Biomolecular engineering National University of SingaporeSingapore117576Singapore

Membrane technologies are becoming increasingly versatile and helpful today for sustainable *** Learning(ML),an essential branch of artiﬁcial intelligence(AI),has substantially impacted the research and development norm of new materials for energy and *** review provides an overview and perspectives on ML methodologies and their applications in membrane design and dis-covery.A brief overview of membrane technologies isﬁrst provided with the current bottlenecks and potential *** an appli-cations-based perspective of AI-aided membrane design and discovery,we further show how ML strategies are applied to the membrane discovery cycle(including membrane material design,membrane application,membrane process design,and knowledge extraction),in various membrane systems,ranging from gas,liquid,and fuel cell separation ***,the best practices of integrating ML methods and speciﬁc application targets in membrane design and discovery are presented with an ideal paradigm *** challenges to be addressed and prospects of AI applications in membrane discovery are also highlighted in the end.

关键词： Machine learning Membranes AI for Membrane Data-driven Design

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Heterogeneous crystallization of Chlorzoxazone for modulating the physicochemical properties of crystals Author links open overlay panel

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Particuology 2024年第8期91卷 249-259页

作者： Dhayananth Natarajan Kalaichelvi Ponnusamy Radhakrishnan Thota Karunakaran department of chemical engineering National Institute of TechnologyTiruchirappalli620015TamilnaduIndia

The polymer on modulating the crystal's habit is an evolving research in pharmaceutical *** study demonstrates the crystal habit modification of chlorzoxazone(CHZ)by heterogeneous crystallization(HC)in the binary solvent acetonitrile-ethanol(A-E(1:1))in the presence of polyvinylpyrrolidine(PVP)at concentrations of 0.50,0.75,and 1.00 wt%.The A-E(1:1)and PVP in HC experiments influenced to change the shape of crystals from needle to plate shape and reduced the crystal size producing a lower aspect ratio(in the range of 1.5-2.3).In the presence of PVP,the CHZ size distribution is 65-78μm which tends to enhance the powder flow-ability of CHZ crystals and as the PVP concentration increases,the nucleation rate *** solubility of size-reduced CHZ crystals at different pH is found to be improved by 1.2-1.4 ***,HC is deemed effective in modifying the physicochemical attributes of CHZ.

关键词： Chlorzoxazone Polyvinylpyrrolidine Heterogeneous crystallization Crystal habit modification Aspect ratio

Advanced oxidation via the synergy of C-defective/C-O band modified ultrathin porous g-C3N4 and PMS for efficient photothermal degradation of bisphenol pollutants and lignin derivatives

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Green Energy & Environment 2024年第7期9卷 1159-1170页

作者： Liquan Jing Meng Xie Yuanguo Xu Chun Tong Xia Du Heng Zhao Na Zhong Huaming Li Jinguang Hu School of Chemistry and chemical engineering Jiangsu University department of chemical and Petroleum engineering University of Calgary School of Pharmacy Jiangsu University School of Material Science & chemical engineering Harbin University of Science and Technology Institute for Energy Research Jiangsu University

This work uses thermal polymerization of urea nitrate, oxyacetic acid and urea as the raw material to prepare ultra-thin porous carbon nitride with carbon defects and C-O band（OA-UN-CN）. Density functional theory（DFT） calculations showed OA-UN-CN had narrower band gap,faster electron transport and a new internal construction electric field. Additionally, the prepared OA-UN-CN significantly enhanced photocatalytic activation of peroxymonosulfate（PMS） due to enhanced light absorption performance and faster electron overflow. As the result, the OA-UN-CN/PMS could entirely degrade bisphenol A（BPA） within 30 min, where the photodegradation rate was 81.8 and 7.9 times higher than that of g-C3N4and OA-UN-CN, respectively. Beyond, the OA-UN-CN/PMS could likewise degrade other bisphenol pollutants and sodium lignosulfonate efficiently. We suggested possible photocatalytic degradation pathways accordingly and explored the toxicity of its degradation products. This work provides a new idea on the development of advanced photocatalytic oxidation processes for the treatment of bisphenol pollutants and lignin derivatives, via a metal-free photothermal-catalyst.

关键词： Photothermal-catalytic G-C 3 N 4 Peroxymonosulfate Bisphenol Sodium lignosulfonate

Indispensable gutter layers in thin-film composite membranes for carbon capture

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Green Energy & Environment 2024年第8期9卷 1220-1238页

作者： Gengyi Zhang Haiqing Lin department of chemical and Biological engineering University at Buffalo The State University at New York

Industrial thin-film composite(TFC) membranes achieve superior gas separation properties from high-performance selective layer materials,while the success of membrane technology relies on high-performance gutter layers to achieve production scalability and low-cost manufacturing. However, the current literature predominantly focuses on the design of polymer architectures to obtain high permeability and selectivity, while the art of fabricating gutter layers is usually safeguarded by industrial manufacturers and appears lackluster to academic researchers. This is the first report aiming to provide a comprehensive and critical review of state-of-the-art gutter layer materials and their design and modification to enable TFC membranes with superior separation performance. We first elucidate the importance of the gutter layer on membrane performance through modeling and experimental results. Then various gutter layer materials used to obtain high-performance composite membranes are critically reviewed, and the strategies to improve their compatibility with the selective layer are highlighted, such as oxygen plasma treatment, polydopamine deposition, and surface grafting. Finally, we present the opportunities of the gutter layer design for practical applications.

关键词： Thin-film composite membranes Gutter layer Gas separation Carbon capture

Studying the effect of surfactant assisted low-salinity water flooding on clay-rich sandstones

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Petroleum 2024年第2期10卷 306-318页

作者： Saeed Khezerloo-ye Aghdam Alireza Kazemi Mohammad Ahmadi department of Petroleum engineering Amirkabir University of Technology (AUT) department of Petroleum and chemical engineering College of Engineering Sultan Qaboos University

Sandstone reservoirs often contain clay particles that can cause damage and reduce permeability during low-salinity water flooding. In this study, the effect of surfactants on fine migration in clay-rich sandstones and its impact on oil recovery was ***, the impact of surfactants on interparticle forces in fine-matrix, fine-fine, and oil-matrix systems was modeled. The results showed that both CTAB(cetyltrimethyl ammonium bromide) and QS(quillaja saponin) cause EDL compaction, weakening the repulsive forces. However, SDS(sodium dodecyl sulfate)and TX(triton X-100) do not affect the EDL. Next, the effect of surfactants on IFT reduction and wettability alteration was experimentally investigated. All surfactants reduced IFT due to the surface excessive concentration mechanism. The wettability alteration experiment illustrated that although QS and CTAB compact EDL around oil and matrix particles leading to attraction force augmentation, they both alter wettability through adsorption on matrix and carboxylic groups present in crude oil, *** aqueous solutions were then injected into various clay-rich sandstone sanpacks, which resulted in increased oil recovery. However, the mechanisms leading to enhanced oil recovery variedby surfactant type. CTAB increased recovery by 10% through IFT reduction and wettability alteration, while SDS and TX increased recovery by 12% and 9%, respectively, through wettability alteration and extreme fine migration. In contrast, partial fine migration in the QS flooding experiment reached a recovery increase of 18%. Permeability trends through experiments were also recorded. During CTAB injection,permeability did not reduce, while QS aqueous solution reduced rock permeability to 5 m D. SDS and TX reduced the magnitude of permeability to 2 m *** conclusion, this study demonstrates that surfactants can effectively improve oil recovery in clay-rich sandstones by altering the interparticle forces, reducing IFT, a

关键词： Surfactant flooding Smart water Fine migration Recovery factor

Energy budget of cold and hot gas-solid fluidized beds through CFD-DEM simulations

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Particuology 2024年第6期89卷 153-171页

作者： Lei Bi Yunpeng Jiao Chunjiang Liu Jianhua Chen Wei Ge School of chemical engineering and Technology Tianjin UniversityTianjin 300072China State Key Laboratory of Multiphase Complex systems Institute of Process EngineeringChinese Academy of SciencesBeijing100190China School of chemical engineering University of Chinese Academy of SciencesBeijing 100049China

Direct energy budget is carried out for both cold and hot flow in gas–solid fluidization ***,the energy paths are proposed from thermodynamic *** consumption means total power input to the specific system,and it can be decomposed into energy retention and energy *** retention is the variation of accumulated mechanical energy in the system,and energy dissipation is the energy converted to heat by irreversible *** based on the Computational Fluid Dynamics-Discrete Element Method(CFD-DEM)framework,different energy terms are quantified from the specific flow elements of fluid cells and particles as well as their interactions with the *** order to clarify the energy budget,it is important to identify which system is studied:the particle-fluid system or the particle *** the cold flow,the total energy consumption of the particle sub-system can well indicate the onset of bubbling and turbulent,while the variation of local energy consumption terms can reflect the evolution of heterogeneous *** the hot flow,different heat transfer mechanisms are analyzed and the solver is modified to reproduce the experimental *** impact of the heat transfer mechanisms and heat production on energy consumption is also *** proposed budget method has proven to be energy-conservative and easy to conduct,and it is hopeful to be applied to other multiphase flow systems.

关键词： Energy budget Gas-solid fluidization CFD-DEM Regime transition Heat transfer mechanism

Micro-nano-fabrication of green functional materials by multiphase microfluidics for environmental and energy applications

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Green Energy & Environment 2024年第8期9卷 1199-1219页

作者： Cheng Qi Tao Zhou Xingjiang Wu Kailang Liu Lei Li Zhou Liu Zhuo Chen Jianhong Xu Tiantian Kong Guangdong Provincial Key Laboratory of Micro/Nano Optomechatronics engineering College of Mechatronics and Control EngineeringShenzhen University The State Key Laboratory of chemical engineering Department of Chemical EngineeringTsinghua University College of Chemistry and Environmental engineering Shenzhen University department of Biomedical engineering School of MedicineShenzhen University

Multiphase microfluidic has emerged as a powerful platform to produce novel materials with tailor-designed functionalities, as microfluidic fabrication provides precise controls over the size, component, and structure of resultant materials. Recently, functional materials with welldefined micro-/nanostructures fabricated by microfluidics find important applications as environmental and energy materials. This review first illustrated in detail how different structures or shapes of droplet and jet templates are formed by typical configurations of microfluidic channel networks and multiphase flow systems. Subsequently, recent progresses on several representative energy and environmental applications, such as water purification, water collecting and energy storage, were overviewed. Finally, it is envisioned that integrating microfluidics and other novel materials will play increasing important role in contributing environmental remediation and energy storage in near future.

关键词： Microfluidics Multi-phase flow Droplet and microfiber Environmental remediation Energy Storage