The mechanism behind the high throughput rate in Kchannels is still an open problem. However, recent simulations have shown that the passage of potassium through the Kchannel core, the so-called selectivity filter (SF), is water-free against models where the strength of Coulomb repulsion freezes ions conduction. Thus, it has been suggested that coherent quantum hopping might be relevant in mediating ion conduction. Within the quantum approach and the hypothesis of desolvated ions along the pathway, we start with several particles in a source to see how they go across a SF, modeled by a linear chain of sites, to be collected in a drain. We show that the average SF occupancy is three ions, and the ion transfer rate is ∼10ions s, results which agree with the recent findings in the literature.
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http://dx.doi.org/10.1088/1361-648X/ac2cf0 | DOI Listing |
Inorg Chem
January 2025
Key Laboratory of Materials Modification by Laser, Ion and Electron Beams (Dalian University of Technology), Ministry of Education, Dalian 116024, China.
Atomically precise nanoclusters, distinguished by their unique nuclearity- and structure-dependent properties, hold great promise for applications of energy conversion and electronic transport. However, the relationship between ligands and their properties remains a mystery yet to be unrevealed. Here, the influence of ligands on the electronic structures, optical properties, excited-state dynamics, and transport behavior of ReS dimer clusters with different ligands is explored using density functional theory combined with time-domain nonadiabatic molecular dynamic simulations.
View Article and Find Full Text PDFACS Nano
January 2025
College of Chemistry, Zhengzhou University, Zhengzhou 450001, China.
The photovoltaic performance of organic solar cells (OSCs) has reached the threshold for industrial applications, but the cost of most high-performance organic photovoltaic molecules is too high to meet the needs of industrialization. Herein, two low-cost thiophene--quinoxaline (TQ)-based polymers, PTQ16-10 and PTQ16-20, are designed and synthesized by incorporating a benzotriazole (BTA) unit into the PTQ10 backbone, with the consideration of expanding the chemical modifiability of PTQ10 and thus optimizing its photovoltaic properties. The incorporation of BTA induces improved light absorption, up-shifted energy levels, more orderly molecular π-π packing, enhanced molecular crystallinity, and better charge transport capacity of the two polymers.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
Theoretical Physics Section, Bhabha Atomic Research Centre, Mumbai-400085, India.
Extensive research on ultrashort laser-induced melting of noble metals like Au, Ag and Cu is available. However, studies on laser energy deposition and thermal damage of their alloys, which are currently attracting interest for energy harvesting and storage devices, are limited. This study investigates the melting damage threshold (DT) of three intermetallic alloys of Au and Cu (AuCu, AuCu and AuCu) subjected to single-pulse femtosecond laser irradiation, comparing them with their constituent metals.
View Article and Find Full Text PDFDes Monomers Polym
January 2025
Leibniz-Institut für Polymerforschung Dresden e.V, Dresden, Germany.
Enhancing both ionic conductivity and mechanical robustness remains a major challenge in designing solid-state electrolytes for lithium batteries. This work presents a novel approach in designing mechanically robust and highly conductive solid-state electrolytes, which involves ionic liquid-based cross-linked polymer networks incorporating polymeric ionic liquids (PILs). First, linear PILs with different side groups were synthesized for optimizing the structure.
View Article and Find Full Text PDFSensors (Basel)
December 2024
Department of Roadway Engineering, School of Transportation, Southeast University, Nanjing 211189, China.
Ground-Penetrating Radar (GPR) has demonstrated significant advantages in the non-destructive detection of road structural defects due to its speed, safety, and efficiency. This paper proposes a three-dimensional (3D) reconstruction method for GPR images, integrating the back-projection (BP) imaging algorithm to accurately determine the size, location, and other parameters of road structural defects. Initially, GPR detection images were preprocessed, including direct wave removal and wavelet denoising, followed by the application of the BP algorithm to effectively restore the defect's location and size.
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