We employ the cleaving approach to calculate directly the ice Ih-water interfacial free energy for the simple models of water, TIP4P, TIP4P-Ew, and TIP5P-E, with full electrostatic interactions evaluated via the Ewald sums. The results are in good agreement with experimental values, but lower than previously obtained for TIP4P-Ew and TIP5P-E by indirect methods. We calculate the interfacial free energies for basal, prism, and {112̅0} interfaces and find that the anisotropy of the TIP5P-E model is different from that of the TIP4P models. The effect of including full electrostatic interactions is determined to be smaller than 10% compared to the water models with damped Coulomb interactions, which indicates that the value of the ice-water interfacial free energy is determined predominantly by the short-range packing interaction between water molecules. We also observe a strong linear correlation between the interfacial free energy and the melting temperature of different water models.
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Adv Mater
January 2025
Institute for Superconducting & Electronic Materials (ISEM), Faculty of Engineering and Information Sciences, University of Wollongong, Innovation Campus, Squires Way, North Wollongong, NSW, 2500, Australia.
Langmuir
January 2025
Department of Chemistry and Centre for Advanced Studies in Chemistry, Panjab University, Chandigarh 160014, India.
Herein, we present a novel liquid crystal (LC)-based sensing platform utilizing microgel-stabilized Pickering LC droplets dispersed in water for simple and label-free detection of proteins in an aqueous environment. This could be achieved by tailoring the surface of 4-cyano-4'-pentylbiphenyl (5CB) LC droplets dispersed in aqueous medium through the interfacial adsorption of poly(-isopropylacrylamide) (PNIPAM) microgel particles, followed by the introduction of model surfactants, such as anionic sodium dodecyl sulfate and cationic dodecyltrimethylammonium bromide. These surfactant/microgel complex-coated LC droplets underwent a configurational transition from radial-to-bipolar under a polarized optical microscope, upon exposure to model proteins, namely bovine serum albumin and lysozyme.
View Article and Find Full Text PDFSci Rep
January 2025
Department of Physical Chemistry, University of Tabriz, Tabriz, Iran.
Nat Commun
January 2025
Department of Chemistry and Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, iChEM (Collaborative Innovation Center of Chemistry for Energy Materials), Fudan University, Shanghai, China.
The application of high-voltage positive electrode materials in sulfide all-solid-state lithium batteries is hindered by the limited oxidation potential of sulfide-based solid-state electrolytes (SSEs). Consequently, surface coating on positive electrode materials is widely applied to alleviate detrimental interfacial reactions. However, most coating layers also react with sulfide-based SSEs, generating electronic conductors and causing gradual interface degradation and capacity fading.
View Article and Find Full Text PDFACS Appl Mater Interfaces
January 2025
Department of Chemical and Biological Engineering, Drexel University, Philadelphia, Pennsylvania 19104, United States.
Mixed-matrix membranes (MMMs) with favorable interfacial interactions between dispersed and continuous phases offer a promising approach to overcome the traditional trade-off between permeability and selectivity in membrane-based gas separation. In this study, we developed free-standing MMMs by embedding pristine and surface-modified TiCT MXenes into Matrimid 5218 polymer for efficient CO/CH separation. Two-dimensional TiCT with adjustable surface terminations provided control over these critical interfacial interactions.
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