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The uniqueness of multivariate metal-organic frameworks (MTV-MOFs) has been widely explored to discover their unknown opportunities. While mesoscopic apportionments have been studied, macroscopic heterogeneity and its spatial effects remain unexplored in MTV-MOFs. In this study, we investigated the effect of macroscopic heterogeneity on MTV-MOFs on their uptake behaviors by comparing three types of MTV-MOFs having the functional groups in inner, outer, or entire parts of crystals. Their adsorption behavior for carbon dioxide (CO) and water (HO) brought out that functional groups located in the outer part of the crystals dominantly influence the sorption behavior of MTV-MOFs. These results are also visualized by observing iodine adsorption in the three types of MTV-MOFs using scanning transmission electron microscopy-electron energy loss spectroscopy. We believe that this finding provides new ways to decipher and design MTV-MOFs for their unusual properties.
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http://dx.doi.org/10.1021/jacs.2c12207 | DOI Listing |
J Comput Neurosci
September 2025
School of Electrical and Information Engineering, Tianjin University, Tianjin, 300072, China.
Transcranial alternating current stimulation (tACS) enables non-invasive modulation of brain activity, holding promise for cognitive research and clinical applications. However, it remains unclear how the spiking activity of cortical neurons is modulated by specific electric field (E-field) distributions. Here, we use a multi-scale computational framework that integrates an anatomically accurate head model with morphologically realistic neuron models to simulate the responses of layer 5 pyramidal cells (L5 PCs) to the E-fields generated by conventional M1-SO tACS.
View Article and Find Full Text PDFPhys Chem Chem Phys
September 2025
Department of Physics, Chalmers University of Technology, 412 96 Göteborg, Sweden.
Deep eutectic electrolytes (DEEs) have in recent years gained momentum as prospective compounds for next-generation (lithium) batteries. Yet, the connection between molecular-level properties and macroscopic performance of DEEs is poorly understood. We have here, by molecular dynamics simulations, studied in detail a few simple DEEs created using the hydrogen bond (HB) donor -methyl-acetamide (NMA) and one of three different common lithium salts: LiBF, LiDFOB, and LiBOB, all in a 1 : 4 molar ratio composition.
View Article and Find Full Text PDFiScience
September 2025
Instituto de Neurociencias CSIC-UMH, Alicante, Spain.
Explaining the macroscopic activity of a neuronal population from its microscopic properties poses a great challenge, not just because of the many local agents that play a role, but due to the impact of long-range connections from other brain regions. We used a computational model to explore how local and global components of a network shape the slow wave activity (SWA). A sensitivity analysis allowed us to explore how local properties and long-range connections shaped the SWA of a population and its neighbors.
View Article and Find Full Text PDFBMC Chem
August 2025
Laboratory of Quantum and Statistical Physics LR 18 ES 18, Faculty of Sciences of Monastir, Environnement Street, Monastir, 5019, Tunisia.
A biocomposite composed of chitosan and lignin was synthesized for the removal of dyes and metals from aqueous solutions. The structural and surface properties of the adsorbent were characterized using FT-IR spectroscopy, SEM micrograph, X-ray diffraction, nitrogen adsorption-desorption isotherms, BJH pore size distribution, and zeta potential evolution. This study also presented a physicochemical investigation of the adsorption mechanism of reactive orange 16 (RO16) dye and hexavalent chromium (Cr(VI)) ions on chitosan-lignin biocomposite, using both experimental adsorption data and theoretical modeling based on statistical physics theory to elucidate the underlying interactions.
View Article and Find Full Text PDFPLoS Comput Biol
August 2025
School of Systems Information Science, Future University Hakodate, Hakodate, Hokkaido, Japan.
Collective cell behavior is fundamental to structure multicellular organisms. There, constituting cells always have heterogeneous properties across cell types (macro-heterogeneity) and within a cell type (micro-heterogeneity). Many studies have described the existence of heterogeneity in various systems at the cellular level, whereas little has investigated its effect on the systems.
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