We present a semigrand ensemble Monte Carlo and Brownian dynamics simulation study of structural and dynamical properties of polydisperse soft spheres interacting via purely repulsive power-law potentials with a varying degree of "softness." Comparisons focus on crystal and amorphous phases at their coexistence points. It is shown through detailed structural analysis that as potential interactions soften, the "quality of crystallinity" of both monodisperse and polydisperse systems deteriorates. In general, polydisperse crystalline phases are characterized by a more ordered structure than the corresponding monodisperse ones (i.e., for the same potential softness). This counter-intuitive feature originates partly from the fact that particles of different sizes may be accommodated more flexibly in a crystal structure and from the reality that coexistence (osmotic) pressure is substantially higher for polydisperse systems. These trends diminish for softer potentials. Potential softness eventually produces substitutionally disordered crystals. However, substitutional order is apparent for the hard-spherelike interactions. Diffusionwise, crystals appear quite robust with a slight difference in the vibrational amplitudes of small and large particles. This difference, again, diminishes with potential softness. Overcrowding in amorphous polydisperse suspensions causes "delayed" diffusion at intermediate times.
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Bioorg Chem
January 2025
Department of Chemistry, St Berchmans College (Autonomous), Changanassery, Kerala 686101, India; Centre for Theoretical and Computational Chemistry, St Berchmans College (Autonomous), Changanassery, Kerala 686101, India. Electronic address:
In this study, three novel derivatives of benzo[b]thiophene-2-carbaldehyde (BTAP1, BTAP2, and BTAP3) were successfully synthesized and comprehensively characterized using spectroscopic techniques including FTIR, UV-VIS, HNMR, and CNMR. Thermal analysis through TGA and DTA demonstrated remarkable thermal stability with a maximum threshold at 270 °C. Spectroscopic investigations revealed π → π* transitions in all compounds, attributed to the conjugated system comprising benzothiophene rings connected to bromophenyl/ aminophenyl/phenol rings via α, β-unsaturated ketone bridges.
View Article and Find Full Text PDFFront Med (Lausanne)
January 2025
Department of Burn and Plastic Surgery, Shandong Provincial Hospital Affiliated to Shandong First Medical University, Jinan, China.
Purpose: The objective of this study is to investigate the clinical efficacy of sequentially comprehensive treatment based on surgery and to furnish clinical evidence for the management of keloids.
Patients And Methods: The patients with keloids were retrospectively analyzed who underwent surgery-based sequentially comprehensive treatment at the Plastic Surgery Department of Shandong Provincial Hospital from January 2018 to August 2021. The recurrence rate and incidence of adverse reactions were explored for all the included patients.
ACS Omega
January 2025
Applied Chemistry and Environment Laboratory, Applied Bioorganic Chemistry Team, Faculty of Science, Ibn Zohr University, Agadir 80000, Morocco.
The goal of this study was to synthesize and evaluate new antimicrobial compounds. We specifically focused on the development of 2,5-disubstituted tetrazole derivatives containing the O-methyl-2,3-O-isopropylidene-(D)-ribofuranoside groups through N-alkylation reactions. The synthesized compounds were characterized using H and C nuclear magnetic resonance (NMR) spectroscopy.
View Article and Find Full Text PDFSmall
January 2025
State Key Laboratory of Structural Chemistry. Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian, 350002, P. R. China.
The integration of hydrogen-bonded organic frameworks (HOFs) with flexible electronic technologies offers a promising strategy for monitoring detailed health information, owing to their inherent porosity, excellent biocompatibility, and tunable catalytic capabilities. However, their application in wearable and real-time health monitoring remains largely unexplored, primarily due to the mechanical mismatch between the traditionally fragile HOFs particles and the softness of human skin. Herein, this study demonstrates an epidermal biosensor that maintains reliable sensing capability even under extreme deformation and complex environmental conditions by integrating HOFs films with wavy bioelectrodes.
View Article and Find Full Text PDFNat Commun
January 2025
Department of Chemistry and Bioscience, Aalborg University, Aalborg East, Denmark.
Enhancing the ion conduction in solid electrolytes is critically important for the development of high-performance all-solid-state lithium-ion batteries (LIBs). Lithium thiophosphates are among the most promising solid electrolytes, as they exhibit superionic conductivity at room temperature. However, the lack of comprehensive understanding of their ion conduction mechanism, especially the effect of structural disorder on ionic conductivity, is a long-standing problem that limits further innovations in all-solid-state LIBs.
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