An empirical fitting procedure is applied to derive interatomic potential parameters for a model phase transition system, namely potassium tetrachlorozincate (K(2)ZnCl(4)). The derived potential is found to reliably model the known crystallographic structure for the ferroelectric and paraelectric phases of this compound. Potential transferability is demonstrated by applying the parameters derived to the optimization of the known molecular structure for a similar inorganic system (rubidium tetrachlorozincate).
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http://dx.doi.org/10.1107/s0108767300017955 | DOI Listing |
J Chem Theory Comput
January 2025
The State Key Laboratory of Robotics, Shenyang Institute of Automation, Chinese Academy of Sciences, Shenyang 110016, China.
Metal-organic frameworks (MOFs) hold great potential in gas separation and storage. Graph neural networks (GNNs) have proven effective in exploring structure-property relationships and discovering new MOF structures. Unlike molecular graphs, crystal graphs must consider the periodicity and patterns.
View Article and Find Full Text PDFJ Chem Phys
January 2025
Machine Learning Group, Technische Universität Berlin, 10587 Berlin, Charlottenburg, Germany.
We introduce the alchemical harmonic approximation (AHA) of the absolute electronic energy for charge-neutral iso-electronic diatomics at fixed interatomic distance d0. To account for variations in distance, we combine AHA with this ansatz for the electronic binding potential, E(d)=(Eu-Es)Ec-EsEu-Esd/d0+Es, where Eu, Ec, Es correspond to the energies of the united atom, calibration at d0, and the sum of infinitely separated atoms, respectively. Our model covers the two-dimensional electronic potential energy surface spanned by distances of 0.
View Article and Find Full Text PDFACS Appl Energy Mater
January 2025
Advanced Materials Research Group, Faculty of Engineering, University of Nottingham, Nottingham NG7 2RD, United Kingdom.
Magnesium hydride (MgH) is a promising material for solid-state hydrogen storage due to its high gravimetric hydrogen capacity as well as the abundance and low cost of magnesium. The material's limiting factor is the high dehydrogenation temperature (over 300 °C) and sluggish (de)hydrogenation kinetics when no catalyst is present, making it impractical for onboard applications. Catalysts and physical restructuring (e.
View Article and Find Full Text PDFMetal-organic frameworks such as MOF-303 and MOF-LA2-1 have demonstrated exceptional performance for water harvesting applications. To enable a reticular design of such materials, an accurate prediction of the adsorption properties with chemical accuracy and fully accounting for the flexibility is crucial. The computational prediction of water adsorption properties in MOFs has become standard practice, but current methods lack the predictive power needed to design new materials.
View Article and Find Full Text PDFSmall Methods
January 2025
Department of Physics, Tamkang University, Tamsui, 25137, Taiwan.
This investigation explores the potential of co-incorporating nickel (Ni) and cobalt (Co) into copper oxide (CuO) nanostructures for bifunctional electrochemical charge storage and oxygen evolution reactions (OER). A facile wet chemical synthesis method is employed to co-incorporate Ni and Co into CuO, yielding diverse nanostructured morphologies, including rods, spheres, and flake. The X-ray diffraction (XRD) and Raman analyses confirmed the formation of NiCo-CuO nanostructure, with minor phases of nickel oxide (NiO) and cobalt tetraoxide (CoO).
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