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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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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Near-infrared long-lifetime emission via triplet-to-singlet Förster resonance energy transfer
March 2025
Here, an innovative approach to achieve near-infrared (NIR) long-lived circularly polarized luminescence (CPL) in amorphous organic polymer materials was achieved. By co-doping bi-naphthalene derivative...
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OFC: Outside Front Cover
March 2025
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The different structure and properties of protic ionic liquid in alcohol from acid and base: butylammonium butyrate mixing with butanol, butyric acid, and butylamine respectively
March 2025
Solvents are commonly added into protic ionic liquids (PILs) to reduce viscosity in practical applications. Understanding the relationship between the structure and properties of PILs mixed with solvents...
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Numerical study on performance optimization and flow mechanism of a new cyclone separator
March 2025
This study proposed a new cyclone separator, using a designed nozzle inside the traditional cyclone separator, which significantly improved the efficiency of separating fine particles while maintaining...
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A comprehensive study of affordable “water-in-salt” electrolytes and their properties
March 2025
The search for alternative electrolytes has been extremely topical in recent years with the “water-in-salt” electrolyte, especially, lithium bis(trifluoromethanesulfonyl) imide (LiTFSI) coming to the...
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Tailored SrFeO3-δ for chemical looping dry reforming of methane
March 2025
Chemical looping dry reforming of methane (CL-DRM) is a highly efficient process that converts two major greenhouse gases (CH4 and CO2) into syngas ready for the feedstock of liquid fuel production....
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A size shrinkable dendrimer-lipid hybrid nanoassembly for reversing tumor drug resistance
March 2025
Drug resistance is a major obstacle in tumor therapy. One effective approach to overcoming this issue is by improving the penetration of drugs into the lesions. Here, we report size shrinkable dendrimer-lipid...
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Boosting visible-light-driven hydrogen evolution through Pt site anchored 2D/2D heterostructure catalyst: Cd-TCPP(Pt)@CdS
March 2025
Solar-powered water splitting is an up-and-coming method for hydrogen production. Still, it faces several challenges, including improving light responsiveness, maximizing utilization of photocatalyst...
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Deep eutectic solvent-induced controllable synthesis of bifunctional Ni–Fe–P catalysts for electrochemical water splitting
March 2025
Developing electrocatalysts with excellent activity, high stability, and low cost is vital for large-scale hydrogen production through electrochemical water splitting. Herein, a bifunctional Ni–Fe–P...
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Flexible photosensors based on photothermal conversion
March 2025
The perception of light is crucial for humans to explore the external world. However, challenges of current planar photosensors include inherent limitations in depth of field and field of view. Flexible...
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Deep eutectic solvents for fractionation and valorization of lignocellulose
March 2025
Deep eutectic solvents (DESs) are recognized as an emerging green solvent that can be applied to lignocellulosic biomass fractionation and valorization. A deep understanding of the physicochemical properties...
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