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Open access Aug 2026

Development of a ReaxFF Reactive Force Field for the Investigation of Thermochemical, Thermophysical and Oxidation Behavior of Titanium Diboride

To predict the thermochemistry and thermophysical properties and oxidation mechanisms of titanium diboride (TiB2), we have developed a ReaxFF reactive force field in which the parameters are trained against a set of quantum mechanics data, including the heats of formation and elastic properties for various titanium b...

M. Mirakhory, S. Ness, S. McCormack et al. · 0 citations
Open access Aug 2026

Expanded Group Additivity Framework for Thermochemical Prediction of Fluorocarbons and PFAS from Large-Scale DFT Data

Fluorinated molecules, including per- and polyfluoroalkyl substances (PFAS), present persistent challenges for thermochemical characterization due to limited experimental data, strong carbon–fluorine bonding, and the rapidly expanding size and diversity of fluorinated chemical space. While density functional theory (DF...

S. Eccles, Steven Pellizzeri · 0 citations
Open access Aug 2026

Atmospheric Reactions of HFE-7100 with HO2 and NH2 radicals: Kinetics Mechanism and Atmospheric implications

In recent pasts, HFE-7100 finds its industrial applications like cleaning electronic equipment, secondary refrigerant and carrier fluids for lubricant. Detailed theoretical investigations have been carried out on the mechanism, kinetics and thermochemistry of the gas-phase reactions between CF3CF2CF2CF2OCH3 (HFE-7100)...

Narendra Pramanik, Devaprasad Dev, N. K. Gour et al. · 0 citations
Review Open access Jul 2026

End-of-Life Chemistry of Polytetrafluoroethylene: From Destruction to Fluorine Reuse

Polytetrafluoroethylene (PTFE) is one of the most chemically and thermally resilient synthetic materials. That resilience underpins its value in aggressive service environments, but it also complicates end-of-life treatment. The central challenge is not simply to remove the parent polymer, but to determine where fluori...

Zhangmeng Liu, Leyan Liu, Xinghao Qi et al. · 0 citations
Aug 2026

Computational Study of the Gas-Phase Thermal Degradation and the Reaction Rate Coefficients of Chlorinated Perfluoro-Alkyl Carboxylic Acids

Per- and polyfluoroalkyl substances (PFAS) are a class of ubiquitous pollutants that do not appreciatively biodegrade. A ban on the most commonly used PFAS, perfluoroalkyl carboxylic acids (PFCA) and perfluoroalkyl sulfonic acids, created a gap that was filled by several similarly heavily fluorinated compounds. While...

Claude-Bernard Paultre, A. Mebel, Kevin E. O'Shea · 0 citations
Jul 2026

Local polarization-piezoelectric field promotes water dissociation for efficient fluorinated pollutants defluorination.

Active hydrogen radicals (•H) from water dissociation hold great promise for the defluorination of perfluorooctanoic acid (PFOA). However, the mechanism governing •H generation under a local polarization piezoelectric electric field (LPPEF) remains insufficiently explored in borate-based piezocatalysts, which hinders a...

Yi Liu, Zhi-Kui Zhou, Yuhang Xu et al. · 0 citations

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