Ionic liquids (ILs) are a class of molten salts with a collection of exciting properties, which have been employed for wide-ranging applications across chemistry, biology, and materials science. However, their inherently high viscosity hinders the ability of molecular dynamics (MD) simulations to explore their structure-property relationships on large spatiotemporal scales. Coarse-grained (CG) models address this challenge by retaining essential structural features while eliminating some atomic details, significantly reducing computational costs. A team of theoretical chemists presented the latest advances in IL CG models, with particular emphasis on the procedures for developing efficient CG models and parameterization methods with the aid of machine learning models. They also summarized applications of CG models in biological and electrochemical systems. This work was published in Industrial Chemistry & Materials on 09 Jun 2025.

Enzymes are vital to metabolism and drive countless biological processes in humans, plants, and industry. Yet, when overwhelmed by excess substrate, some enzymes slow down — a phenomenon known as substrate inhibition. This can hinder drug effectiveness and industrial efficiency. Researchers at the Technical University of Munich (TUM) have explored this mechanism and found that beta-carotene may help counteract it.

Metal sulfides with seven to eight d electrons show optimal performance as catalysts for water electrolysis, as reported by researchers from Institute of Science Tokyo. In a comprehensive analysis of various metal sulfides, they identified a volcano-shaped relationship between catalytic activity and the number of d electrons in metal atoms. This newly uncovered principle will form the basis of catalyst design guidelines, accelerating the development of efficient water-splitting catalysts for green hydrogen production.

The slow kinetics and high energy consumption of the oxygen evolution reaction (OER) limit the large-scale development of electrocatalytic water splitting. Replacing OER with the glycerol oxidation reaction (GOR) and coupling it with the cathodic hydrogen evolution reaction (HER) can optimize the electrocatalytic water splitting system. Now, a research team at Wuhan University has accelerated the hydrogen transfer in the glycerol oxidation process by regulating the d-p hybridization of MnO₂, providing new insights for balancing the adsorption and activation of biomass molecules. These findings are published in SCIENCE CHINA Chemistry.