From the overall framework of battery development, the battery structures have not received enough attention compared to the chemical components in batteries. The mechanical-electrochemical coupling behavior is a starting point for investigation on battery structures and the subsequent battery design. This perspective systematically reviews the efforts on the mechanics-based design for lithium-ion batteries (LIBs). Two typical types of mechanics-based LIB designs, namely the design at the preparation stage and that at the cycling stage, have been discussed, respectively. The former systemizes the structure design of multiscale battery components from the particle level to the cell level. The latter focuses on the external mechanics-related control, including external pressures and charge-discharge protocols, of in-service LIBs. Moreover, the general problems currently being faced in the mechanics-based LIB design are summarized, followed by the outlook of possible solutions.
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http://dx.doi.org/10.1039/d2cp03301a | DOI Listing |
Entropy (Basel)
December 2024
Engineering Thermodynamics, Process & Energy Department, Faculty of Mechanical Engineering, Delft University of Technology, Leeghwaterstraat 39, 2628 CB Delft, The Netherlands.
Entropies for alkane isomers longer than C are computed using our recently developed linear regression model for thermochemical properties which is based on second-order group contributions. The computed entropies show excellent agreement with experimental data and data from Scott's tables which are obtained from a statistical mechanics-based correlation. Entropy production and heat input are calculated for the hydroisomerization of C isomers in various zeolites (FAU-, ITQ-29-, BEA-, MEL-, MFI-, MTW-, and MRE-types) at 500 K at chemical equilibrium.
View Article and Find Full Text PDFJ Mol Model
December 2024
Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, Avenida Ferrocarril San Rafael Atlixco, Número 186, Colonia Leyes de Reforma 1A Sección, Alcaldía Iztapalapa, Código Postal 09310, Ciudad de Mexico, Mexico.
Context: Antioxidants are known to play a beneficial role in human health. Caffeic acid has been previously recognized as efficient in this context. However, such a capability can be enhanced through structural modification.
View Article and Find Full Text PDFAngew Chem Int Ed Engl
November 2024
Department of Chemistry, Ulsan National Institute of Science and Technology (UNIST), Ulsan, 44919, Republic of Korea.
Paper crafts, such as origami and kirigami, have become an interdisciplinary research theme transportable from art to science, and further to engineering. Kirigami-inspired architectural design strategies allow the establishment of three-dimensional (3D) mechanical linkages with unprecedented mechanical properties. Herein, we report a crystalline zeolitic imidazolate framework (ZIF), displaying folding mechanics based on a kirigami tessellation, originated from the double-corrugation surface (DCS) pattern.
View Article and Find Full Text PDFJ Comput Aided Mol Des
October 2024
Bayer AG, Pharmaceuticals, Structural Biology & Computational Design, Wuppertal, Germany.
J Chem Phys
October 2024
Machine Learning Group, Technische Universität Berlin, 10587 Berlin, Germany.
Accurate quantum mechanics based predictions of property trends are so important for material design and discovery that even inexpensive approximate methods are valuable. We use the alchemical integral transform to study multi-electron atoms and to gain a better understanding of the approximately quadratic behavior of energy differences between iso-electronic atoms in their nuclear charges. Based on this, we arrive at the following simple analytical estimate of energy differences between any two iso-electronic atoms, ΔE≈-(1+2γNe-1)ΔZZ̄.
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