Critical evaluation of feature importance assessment in FFNN-based models for predicting Kamlet-Taft parameters
September 2025
Mohan et al. developed a feed-forward neural network (FFNN) model to predict Kamlet-Taft parameters using quantum chemically derived features, achieving notable predictive accuracy. However, this study...
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pH-tuneable simultaneous and selective dye wastewater remediation with digestate-derived biochar: adsorption behaviour, mechanistic insights and potential application
September 2025
The use of biochar for organic pollutants adsorption has emerged as a key component in wastewater remediation research. In this study, biochar prepared from digestate was subjected to nitric acid functionalization...
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Optimization strategies and diagnostic techniques for water management in proton exchange membrane fuel cells
September 2025
Proton exchange membrane fuel cells (PEMFCs) are efficient and zero emission energy conversion technology with promising application prospects towards carbon neutrality. The PEMFC's performance is largely...
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Exploring the chemical space of ionic liquids for CO2 dissolution through generative machine learning models
September 2025
For discovering uncharted chemical space of ionic liquids (ILs) for CO2 dissolution, a reliable generative framework combining re-balanced variational autoencoder (VAE), artificial neural network (ANN),...
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Efficient removal and reusage of acid soluble oil in waste H2SO4 of isobutane alkylation by low-temperature carbonization process
September 2025
Waste H2SO4 from industrial isobutane alkylation, a hazardous thick liquid with a high concentration of acid soluble oil (ASO) impurities, poses challenges in the regeneration process. Herein, an innovative...
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Synergistic enhancement of pollutant removal from high-salt wastewater using coagulation-flotation combined process
September 2025
Sufficient treatment of industrial organic wastewater with high salt and large amounts of suspended particulate matter remains a challenge worldwide. In this work, a novel coagulation-flotation combined...
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Oxoammonium salt mediated conversion of cyclohexylamine toward cyclohexanone with water as the oxygen source
September 2025
Cyclohexylamine is a key byproduct during the production of cyclohexanone oxime, which is an important bulk chemical in material industry. Here we report a highly efficient approach to oxidize cyclohexylamine...
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Screening HFC/HFO and ionic liquid for absorption refrigeration at the atomic scale by the prediction model of machine learning
September 2025
Absorption refrigeration is a highly effective method for utilizing renewable energy, as it can be driven by low-grade heat sources such as industrial waste heat, solar energy, and geothermal energy....
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Synergistic coordination-regulated separation of nickel and cobalt from spent Ni(II) and Co(II) bearing choline chloride/ethylene glycol electrolyte: theoretical and experimental investigations
September 2025
Developing efficient and environmentally friendly metal recovery technologies from secondary resources is crucial for enhancing resource utilization and promoting environmental sustainability. However,...
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Constructing potassium and hydroxyl co-doped dual-dipole structures on highly active 3D g-C3N4 surfaces for highly boosting photocatalytic hydrogen peroxide production efficiency in pure water
September 2025
Producing hydrogen peroxide (H2O2) through visible-light-driven photocatalytic oxygen reduction in pure water is crucial for sustainable ecological applications but poses significant challenges. It...
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Establishing a generalized model for accurate prediction of higher heating values of substances with large ash fractions
September 2025
The higher heating value (HHV) of biomass is a crucial property for design calculations and numerical simulations in bioenergy utilization. However, existing models for HHV prediction faced challenges...
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Evaluation of gum arabic and gelatine coacervated microcapsule morphology and core oil encapsulation efficiency by combining the spreading coefficient and two component surface energy theory
September 2025
Microcapsules containing various flavour/fragrance oils with different properties were fabricated using gelatine and gum arabic by complex coacervation. The surface properties (surface polarity and...
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CO2 capture and conversion using graphene-based materials: a review on recent progresses and future outlooks
September 2025
Rapidly increasing global atmospheric carbon dioxide (CO2) concentration poses a serious threat to life on Earth. Conventional CO2 capture methodologies which rely on using sorbents to capture CO2 from...
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OFC: Outside Front Cover
September 2025
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Rigorous Modelling and Multi-objective Optimization for Hybrid Absorption-adsorption Separation Process of CH4/C2H6 using ZIF-8/iso-hexadecane slurry
Available online 4 July 2025
Efficient separation of CH4 and C2H6 remains a critical challenge in the recovery of light hydrocarbons from natural gas. We developed a zeolite imidazolate framework-8 (ZIF-8)/iso-hexadecane slurry...
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Controllable fabrication of biocompatible microhelices based on the liquid rope coiling effect due to the phase viscosity difference
Available online 3 July 2025
Microhelices with unique structures can achieve numerous functions mimicking micromotors and thus attract increasing attention from various fields especially in biomedical engineering. However, fabrication...
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Machine learning modeling for hydrolysis recycling of PET waste
Available online 2 July 2025
The hydrolysis of polyethylene terephthalate (PET) into terephthalic acid (TPA) can efficiently recycle waste PET, but achieving high conversion efficiency through smart reaction design remains challenging....
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A multiscale investigation combining thermodynamic modeling and molecular dynamics study on CO2 capture with [N1111][Triz]-H2O solvent
Available online 1 July 2025
The urgent need to mitigate anthropogenic CO2 emissions has driven the development of energy-efficient carbon capture systems. This study investigated a [N1111][Triz]-H2O hybrid solvent for CO2 capture...
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COSMO-RS screening of organic mixtures for membrane extraction of aromatic amines: TOPO-based mixtures as promising solvents
June 2025
Aromatic amines are crucial in pharmaceuticals, but their synthesis is challenging due to unfavorable reaction equilibria and the use of costly, environmentally unfriendly methods. This study presents...
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Physics-informed machine learning to predict solvatochromic parameters of designer solvents with case studies in CO2 and lignin dissolution
June 2025
The polarity of solvents plays a critical role in various research applications, particularly in their solubilities. Polarity is conveniently characterized by the Kamlet-Taft parameters that is, the...
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Multi-criteria computational screening of [BMIM][DCA]@MOF composites for CO2 capture
June 2025
Ionic liquid (IL) can be inserted into metal organic framework (MOF) to form IL@MOF composite with enhanced properties. In this work, hypothetical IL@MOFs were computationally constructed and screened...
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Advanced data-driven techniques in AI for predicting lithium-ion battery remaining useful life: a comprehensive review
June 2025
As artificial intelligence (AI) technology evolves, data-driven approaches are gaining attention in predicting lithium-ion battery's remaining useful life (RUL). Indeed, accurate RUL prediction is challenging,...
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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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