The classical, in its nature, concept of atomic or ionic radii, although profitable in many fields, is represented by an ambiguous choice of formulations. In this work, we propose a definition of atomic and ionic radii rooted in chemical principles and conceptual density functional theories. The estimation based on electron density fundamental response functions has been successfully tested. The generalized approach has been shown to be applicable to atoms in any oxidation state. The radii display good correlation with classical estimates, such as Shannon. The atomic and ionic radii obtained according to this scheme are directly comparable between different elements, without any adjustment procedures requiring fitting constants. The definition also has a clear physical interpretation, which supports understanding of size-related phenomena and trends.
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http://dx.doi.org/10.1021/acs.jpca.8b08813 | DOI Listing |
J Phys Chem B
December 2024
Department of Chemistry, J. C. Bose University of Science and Technology, YMCA, Faridabad 121006, India.
Binary ionic melts formed by a protic ionic liquid (PIL) 1,2,4-triazolium methanesulfonate ([TAZ][MS]) dissolved in methanesulfonic acid are studied as non-stoichiometric electrolytes. The composition-driven structure-property relationship of methanesulfonic acid is explored at varying molar fraction ratios from 0/100 to 10/90, 20/80, and 30/70 by the addition of 1,2,4-triazolium methanesulfonate [TAZ][MS] IL. To unveil molecular characteristics of these mixtures of [TAZ][MS] PIL and CHSOH, we performed classical molecular dynamics simulations at varying temperatures from 293 to 303, 363, and 423 K.
View Article and Find Full Text PDFChemphyschem
December 2024
Universitat Rostock, Physikalische Chemie, Albert-Einstein-Straße 27, 18059, Rostock, GERMANY.
Glyme-based electrolyte solutions provide new concepts for developing suitable lithium-ion batteries. The so-called solvate ionic liquids (SILs) are promising electrolytes. They are most efficient in equimolar mixtures of lithium bis(trifluoromethanesulfonyl)imide ([Li][NTf2]) and glyme, wherein the [Li]+ cation is supposedly fully solvated by glyme molecules.
View Article and Find Full Text PDFJ Phys Chem B
December 2024
Collaborative Innovation Center of Chemical Science and Engineering, Tianjin University, Tianjin 300072, China.
As a predictive tool, quantum chemical calculations can be used to design protic ionic liquids (PILs) and predict the result. By adding anionic negative potential sites, two dual-functional PILs diethylenetriamine-barbituric acid [CHN][CHNO] and diethylenetriamine-ethylenolactonium [CHN][CHNO] were designed. The simulation results indicated that multisite absorption of anions and cations resulted in an expected absorption ratio exceeding 3:1 (mol CO:mol ILs).
View Article and Find Full Text PDFJ Colloid Interface Sci
December 2024
School of Molecular Sciences, The University of Western Australia, Perth, WA 6009, Australia; Centre for Microscopy, Characterisation and Analysis, The University of Western Australia, Perth, WA 6009, Australia. Electronic address:
Hypothesis: The addition of water to a non-ionic N-oxide deep eutectic solvent(DES) composed of phenylacetic acid (PhAA) and N-dodecylmorpholine-N-oxide(MO-12) in a 1:1 M ratio(PhAA/MO-12) will promote interfacial nanostructure formation due to increased proton transfer and solvophobic interactions, leading to reduced friction.
Experiments: The interfacial structure and friction of PhAA/MO-12 with water content up to 41.9 wt% were investigated at mica surfaces.
Angew Chem Int Ed Engl
December 2024
Hefei National Research Center for Physical Sciences at the Microscale, Department of Materials Science and Engineering, CAS Key Laboratory of Materials for Energy Conversion, University of Science and Technology of China, Hefei, Anhui, 230026, China.
High nickel layered oxides provide high energy densities as cathodes for next-generation batteries. However, critical issues such as capacity fading and voltage decay, which derive from labile surface reactivity and phase transition, especially under high-rate high-voltage conditions, prevent their commercialization. Here we propose a fluorination strategy to simultaneously introduce F atoms into oxygen layer and create a F aggregated interface.
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