OFC: Outside Front Cover
June 2025
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Integration of physical information and reaction mechanism data for surrogate prediction model and multi-objective optimization of glycolic acid production
June 2025
With the continuous development of the chemical industry, the concept of advocating green development has become increasingly popular. Glycolic acid (GA), serving as the monomer for biodegradable plastic...
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Machine learning-assisted prediction and optimization of solid oxide electrolysis cell for green hydrogen production
June 2025
The solid oxide electrolysis cell (SOEC) holds great promise to efficiently convert renewable energy into hydrogen. However, traditional modeling methods are limited to a specific or reported SOEC system....
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Deep learning-based prediction of velocity and temperature distributions in metal foam with hierarchical pore structure
June 2025
Constrained by the substantial computational time required for numerical simulation, a deep learning technique is applied to investigate fluid flow and heat transfer processes in metal foam with a hierarchical...
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Machine learning models coupled with ionic fragment σ-profiles to predict ammonia solubility in ionic liquids
June 2025
Emitting NH3 into the atmosphere leads to significant air pollution, while NH3 itself serves as an essential component for fertilizers and refrigerants in industry. Thus, recovering and reusing NH3...
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Pressure swing adsorption process modeling using physics-informed machine learning with transfer learning and labeled data
June 2025
Pressure swing adsorption (PSA) modeling remains a challenging task since it exhibits strong dynamic and cyclic behavior. This study presents a systematic physics-informed machine learning method that...
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Evaluating ionic liquid toxicity with machine learning and structural similarity methods
June 2025
Ionic liquids (ILs) have garnered significant interest owing to their distinct physicochemical traits. Nonetheless, their extensive application is curtailed by ecotoxicity concerns. This study aimed...
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Development of an interpretable QSPR model to predict the octanol-water partition coefficient based on three artificial intelligence algorithms
June 2025
This study aims to significantly improve existing quantitative structure-property relationship (QSPR) models for predicting the octanol-water partition coefficient (KOW). This is because accurate predictions...
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Developing deep learning-based large-scale organic reaction classification model via sigma-profiles
June 2025
Advanced technologies like deep learning have accelerated the discovery of novel chemical reactions, especially in the field of organic synthesis. With hundreds of thousands of reactions available for...
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Ternary heterojunctions on Zn3In2S6/C3N5 towards advancing simultaneous photocatalytic production of H2O2 and benzaldehyde
Available online 24 June 2025
Cooperative photocatalysis for simultaneous hydrogen peroxide (H2O2) production and organic oxidation presents a sustainable approach to solar-to-chemical energy conversion. While ZnxIn2Sx+3 materials...
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Sustainable hybrid photo/electro-enzyme systems for CO2 conversion
Available online 21 June 2025
Carbon dioxide (CO2), as an abundant and renewable carbon feedstock, holds immense potential for sustainable biomanufacturing. However, natural carbon fixation pathways, such as the Calvin-Benson-Bassham...
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Pd-decorated hierarchically porous N-doped carbon nanofiber membrane for continuous phenol hydrogenation to cyclohexanone
Available online 18 June 2025
Continuous cyclohexanone production via green phenol hydrogenation using nanoparticle catalysts has suffered from catalyst-product separation challenges. To address this, a flexible, nitrogen-doped,...
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Unique compounds functionalized with three-membered cyclic structures
Available online 16 June 2025
Three-membered cyclic compounds are a fascinating class of compounds: they have the maximum torsional and angular strain (sp3 hybridization but bond angles deviate from 109°28’), and possess unique...
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The investigation of the reaction mechanism of CO2 in HMDA/DEEA and EAE/1DMA2P aqueous solution systems
Available online 16 June 2025
Revealing the reaction mechanism of CO2 absorption by mixed amine solutions can provide theoretical guidance for establishing complex kinetic models. This study investigated the CO2 capture mechanisms...
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Molecular-level imaging of hydrogen-bonded organic frameworks by cryogenic low-dose electron microscopy
Available online 8 June 2025
The fundamental problems associated with structural inhomogeneities of hydrogen-bonded organic frameworks (HOFs), such as surface terminations and host-guest heterostructures that govern their functionalities...
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Unlocking deep eutectic solvent knowledge through a large language model-driven framework and an interactive AI agent
Available online 6 June 2025
Artificial intelligence (AI) is playing an important role in advancing green chemical engineering, while the lack of data remains a primary challenge in many fields. Deep eutectic solvents (DESs) are...
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Sustainable Catalytic Viscosity Reduction of Heavy Oil via Lanthanide MOF-Hydrogen Donor Synergy: A Green Strategy for Energy-Efficient Reservoir Recovery
Available online 6 June 2025
To address the challenges of poor flowability of high-viscosity crude oil and the high energy consumption of thermal viscosity reduction in deep reservoirs in the Tahe oilfield, this study developed...
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Aqueous polyamine-based deep eutectic solvent: balancing stability, CO2 absorption/desorption performance, and post-absorption viscosity
Available online 5 June 2025
Deep eutectic solvents (DESs) have gained significant attention as potential absorbents for CO2 capture due to their tunable physicochemical properties and environmental sustainability. However, achieving...
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Stabilizing the cathode-electrolyte interphase for superior Li-ion batteries
Available online 3 June 2025
The cathode-electrolyte interphase (CEI) plays a pivotal role in determining the energy density and cycling stability of lithium-ion batteries. However, its complex formation mechanisms, dynamic evolution,...
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Synthesis of Cyclic Carbonates by CO2 Cycloaddition with Epoxides: Recent Advances, Challenges and Perspectives
Available online 30 May 2025
The catalytic conversion of CO2 into functionalized chemical products has evolved into a pivotal scientific frontier, garnering substantial research investment from multidisciplinary domains. Among...
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An internal circulation rotating packed bed for green chemical engineering: structure optimization of liquid lifter
Available online 30 May 2025
The internal circulation rotating packed beds (IN-RPBs) have been widely used in multiphase systems. However, its key component's liquid lifter suffers from the liquid lifting rate (QL), limiting the...
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Biooxidation of Aromatic Aldehydes by Aldehyde Dehydrogenase from Sphingobium sp. Using Synthetic Nicotinamide Cofactor Biomimetics
Available online 29 May 2025
An aldehyde dehydrogenase SpALDH2 from Sphingobium sp. has been discovered with the unprecedented ability to utilize oxidized nicotinamide cofactor biomimetics (NCBsox). Among eight NCBsox tested, 3-carbamoyl-1-(4-carboxybenzyl)...
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Transesterification of dimethyl carbonate and diethyl carbonate over [DBU+][IM-]@UiO-66: synergistic catalysis of acid-base active sites
Available online 28 May 2025
Methyl ethyl carbonate (EMC) serves as a vital raw material in the production of electrolytes for lithium-ion batteries. In recent years, there has been increasing focus on the development of economically...
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