We study the orientational dynamics of water molecules in solutions of formate salts using femtosecond mid-infrared spectroscopy. We observe that combining the formate ion with small cations like Na(+) or Li(+) leads to a cooperative effect on the water dynamics. This observation points at the formation of solvent-separated ion pairs.
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http://dx.doi.org/10.1039/c3cp52419a | DOI Listing |
J Phys Chem B
January 2025
Institut für Physikalische und Theoretische Chemie, Universität Regensburg, D-93040 Regensburg, Germany.
The cooperative dynamics and hydration of D-mannitol and yo-inositol in aqueous solution at 25 °C were investigated by broad-band dielectric relaxation spectroscopy (DRS) for solute concentrations < 0.9M. The recorded spectra, covering the frequency range 0.
View Article and Find Full Text PDFMaterials (Basel)
December 2024
Department of Civil and Environmental Engineering, Brunel University London, London UB8 3PH, UK.
To investigate the micro-mechanism of the erosion of hydrated calcium silicate (C-S-H gel) in a sulfate environment, a solid-liquid molecular dynamics model of C-S-H gel/sodium sulfate was developed. This model employs molecular dynamics methods to simulate the transport processes between C-S-H gel and corrosive ions at concentrations of 5%, 8%, and 10% sodium sulfate (NaSO), aiming to elucidate the interaction mechanism between sulfate and C-S-H gel. The micro-morphology of the eroded samples was also investigated using scanning electron microscopy (SEM).
View Article and Find Full Text PDFMaterials (Basel)
December 2024
School of Transportation and Civil Engineering, Nantong University, Nantong 226019, China.
Understanding the enhancing mechanisms of graphene oxide (GO) on the pore structure characteristics in the interfacial transition zone (ITZ) plays a crucial role in cemented waste rock backfill (CWRB) nanoreinforcement. In the present work, an innovative method based on metal intrusion techniques, backscattered electron (BSE) images, and deep learning is proposed to analyze the micro/nanoscale characteristics of microstructures in the GO-enhanced ITZ. The results showed that the addition of GO reduced the interpore connectivity and the porosity at different pore throats by 53.
View Article and Find Full Text PDFBiochemistry
December 2024
School of Environmental and Chemical Engineering, Xi'an Polytechnic University, Xi'an 710048, PR China.
The study focuses on the interaction between canonical uracil and its rare tautomers with Mg and MgCl in the microcosmic water environment and aims to elucidate how ions interact with nucleobase and the cation-anion correlation effect involved using density functional theory calculations. The structures of the Ura-Mg(HO) and Ura-MgCl(HO) clusters are characterized and show that the water molecules preferentially interact with Mg/MgCl, and Mg adopts a hexacoordination pattern in both Ura-Mg(HO) and Ura-MgCl(HO) clusters. When uracil interacts with Mg in (HO) environments, it tends to favor the formation of keto-enol structures.
View Article and Find Full Text PDFGels
October 2024
Zijin School of Geology and Mining, Fuzhou University, Fuzhou 350108, China.
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