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Computing chemical potentials with machine-learning-accelerated simulations to accurately predict thermodynamic properties of molten salts.
Chem Sci
January 2025
Chemical Sciences Division, Oak Ridge National Laboratory Oak Ridge TN 37830 USA
The successful design and deployment of next-generation nuclear technologies heavily rely on thermodynamic data for relevant molten salt systems. However, the lack of accurate force fields and efficient methods has limited the quality of thermodynamic predictions from atomistic simulations. Here we propose an efficient free energy framework for computing chemical potentials, which is the central free energy quantity behind many thermodynamic properties.
View Article and Find Full Text PDFQuantum Molecular Dynamics Approach to Understanding Interactions in Betaine Chloride and Amino Acid Natural Deep Eutectic Solvents.
ACS Phys Chem Au
January 2025
Instituto de Ciência e Tecnologia, Universidade Federal de São Paulo, São José dos Campos, 12247-014 São Paulo, Brazil.
The unique properties and versatile applications of natural deep eutectic solvents (NaDES) have sparked significant interest in the field of green chemistry. Comprised of natural components that form liquids at room temperature through strong noncovalent electrostatic interaction, these solvents are cost-effective, nontoxic, and versatile. Betaine chloride-based NaDES, in particular, have shown promise in biocatalysis and sugar extraction due to their excellent properties.
View Article and Find Full Text PDFPickering Emulsions Stabilized by Hybrid TiO-pNIPAm Composites for the Photocatalytic Degradation of 4-Propylbenzoic Acid.
ACS Omega
January 2025
Ugelstad Laboratory, Department of Chemical Engineering, Norwegian University of Science and Technology (NTNU), 7491 Trondheim, Norway.
Pickering emulsions (PEs) have demonstrated significant potential in various fields, including catalysis, biomedical applications, and food science, with notable advancements in wastewater treatment through photocatalysis. This study explores the development and application of TiO-poly(-isopropylacrylamide) (pNIPAm) composite gels as a novel framework for photocatalytic wastewater remediation. The research focuses on overcoming challenges associated with conventional nanoparticle-based photocatalytic systems, such as agglomeration and inefficient recovery of particles.
View Article and Find Full Text PDFDesigning Robust Quasi-2D Perovskites Thin Films for Stable Light-Emitting Applications.
Adv Mater
January 2025
Department of Physics, SUNY University at Buffalo, Buffalo, NY, 14220, USA.
Quasi-2D perovskite made with organic spacers co-crystallized with inorganic cesium lead bromide inorganics is demonstrated for near unity photoluminescence quantum yield at room temperature. However, light emitting diodes made with quasi-2D perovskites rapidly degrade which remains a major bottleneck in this field. In this work, It is shown that the bright emission originates from finely tuned multi-component 2D nano-crystalline phases that are thermodynamically unstable.
View Article and Find Full Text PDFLocal Structure Distortion in Mn, Zn Doped Cu₂V₂O₇: Supercapacitor Performance and Emergent Spin-Phonon Coupling.
Adv Mater
January 2025
Department of Physics, University of Calcutta, 92 A.P.C. Road, Kolkata, 700009, India.
Supercapacitors are rapidly gaining attention as next-generation energy storage devices due to their superior power and energy densities. This study pioneers the investigation of Mn/Zn co-doping in α-Cu₂V₂O₇ (CVO) to enhance its performance as a supercapacitor electrode material. Structural and local Structural properties of Mn/Zn co-doped CVO have been investigated through X-ray Diffraction (XRD), Scanning Electron Microscopy (SEM), Transmission Electron Microscopy (TEM), X-ray Photoelectron Spectroscopy (XPS), and X-ray Absorption Spectroscopy (XAS), revealing significant distortions that enhance supercapacitor performance.
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