The effect of glycerol, water and glycerol-water binary mixtures on the structure and dynamics of biomolecules has been well studied. However, a lot remains to be learned about the effect of varying glycerol concentration and temperature on the dynamics of water. We have studied the effect of concentration and temperature on the hydrogen bonded network formed by water molecules. A strong correlation between the relaxation time of the network and average number of hydrogen bonds per water molecules was found. The radial distribution function of water oxygen and hydrogen atoms clarifies the effect of concentration on the structure and clustering of water.
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Angew Chem Int Ed Engl
January 2025
East China University of Science and Technology, School of Chemistry and Molecular Engineering, Meilong Road 130, 200237, Shanghai, CHINA.
Kinetically controlled self-assembly is garnering increasing interest in the field of supramolecular polymers and materials, yet examples involving dynamic covalent exchange remain relatively unexplored. Here we report an unexpected dynamic covalent polymeric system whose aqueous self-assembly pathway is strongly influenced by the kinetics of evaporation of water. The key design is to integrate dual dynamic covalent bonds-including disulfide bonds and boroxine/borate-into a dynamic equilibrium system of monomers, polymers, and materials.
View Article and Find Full Text PDFSoft Matter
January 2025
Center of Excellence in Energy Conversion (CEEC), Department of Mechanical Engineering, Sharif University of Technology, Tehran, Iran.
Recent progress in digital microfluidics has revealed the distinct advantages of liquid marbles, such as minimal surface friction, reduced evaporation rates, and non-wettability compared to uncoated droplets. This study provides a comprehensive examination of an innovative technique for the precise, contamination-free manipulation of non-magnetic water liquid marbles (WLMs) carried by a ferrofluid liquid marble (FLM) under the control of direct current (DC) and pulse-width modulation (PWM) magnetic fields. The concept relies on the phenomenon in which an FLM and WLMs form a shared meniscus when placed together on a water surface, causing the WLMs to closely track the magnetically actuated FLM.
View Article and Find Full Text PDFACS Appl Mater Interfaces
January 2025
Instituto de Química, Universidade Federal do Rio de Janeiro, Rio de Janeiro 21941-909, Brazil.
COVID-19 disease, triggered by SARS-CoV-2 virus infection, has led to more than 7.0 million deaths worldwide, with a significant fraction of recovered infected people reporting postviral symptoms. Smart surfaces functionalized with nanoparticles are a powerful tool to inactivate the virus and prevent the further spreading of the disease.
View Article and Find Full Text PDFJ Chem Theory Comput
January 2025
Department of Chemistry and Biochemistry, The University of Texas at El Paso, El Paso, Texas 79968, United States.
In this work, we describe a computational tool designed to determine the local dielectric constants (ε) of charge-neutral heterogeneous systems by analyzing dipole moment fluctuations from molecular dynamics (MD) trajectories. Unlike conventional methods, our tool can calculate dielectric constants for dynamically evolving selections of molecules within a defined region of space, rather than for fixed sets of molecules. We validated our approach by computing the dielectric constants of TIP3P water nanospheres, achieving results consistent with literature values for bulk water.
View Article and Find Full Text PDFAngew Chem Int Ed Engl
January 2025
Zhejiang University, College of Chemical and Biological Engineering, CHINA.
Electrochemical water splitting is a pivotal technology for storing intermittent electricity from renewable sources into hydrogen fuel. However, its overall energy efficiency is impeded by the sluggish oxygen evolution reaction (OER) at the anode. In the quest to design high-performance anode catalysts for driving the OER under non-acidic conditions, iron (Fe) has emerged as a crucial element.
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