Molecular-scale dynamics in sub- to supercritical water is studied with inelastic x-ray scattering and molecular dynamics simulations. The obtained longitudinal current correlation spectra can be decomposed into two main components: a low-frequency (LF), gaslike component and a high-frequency (HF) component arising from the O-O stretching mode between hydrogen-bonded molecules, reminiscent of the longitudinal acoustic mode in ambient water. With increasing temperature, the hydrogen-bond network diminishes and the spectral weight shifts from HF to LF, leading to a transition from liquid- to gaslike dynamics with rapid changes around the Widom line.
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http://dx.doi.org/10.1103/PhysRevLett.125.256001 | DOI Listing |
Chem Sci
December 2024
Institutes of Physical Science and Information Technology, Key Laboratory of Structure and Functional Regulation of Hybrid Material (Ministry of Education), Anhui University Hefei 230601 China
Lithium metal batteries (LMBs) promise high-energy-density storage but face safety issues due to dendrite-induced lithium deposition, irreversible electrolyte consumption, and large volume changes, which hinder their practical applications. To address these issues, tuning lithium deposition by structuring a host for the lithium metal anode has been recognized as an efficient method. Herein, we report a supercritical water molecular scissor-controlled strategy to form a carbon framework derived from biomass wood.
View Article and Find Full Text PDFACS Omega
December 2024
Shaanxi Yanchang Petroleum (Group) Co., Ltd., Xi'an, Shaanxi Province 710000, P. R. China.
Supercritical-dense phase CO pipeline transportation has been proven to have excellent economic and safety benefits for long-distance CO transportation in large-scale. Hydrates are easily generated in the high-pressure and low-temperature sections, resulting in blockage, so it is necessary to build the prediction model for hydrate formation in the long-distance CO pipeline transportation. In the prediction model of hydrate formation of our work, the phase equilibrium was determined by the Chen-Guo model, and the lateral growth of hydrate was calculated by the comprehensive growth model, and the hydrate growth was estimated by analogy with the condensation process.
View Article and Find Full Text PDFChemosphere
December 2024
University of Washington, Mechanical Engineering Department, Seattle, WA, 98195, USA. Electronic address:
Granular activated carbon (GAC) is widely used to treat contaminated per- and polyfluoroalkyl substances (PFAS) waste streams, resulting in the accumulation of large quantities of spent GAC that need to be landfilled or regenerated. A novel modified supercritical CO (scCO) extraction for regeneration of spent GAC is developed. With the addition of organic solvents and acid modifiers, the procedure yielded >99% perfluorooctanoic acid (PFOA) desorption after a 60-min treatment in a continuous flow reactor.
View Article and Find Full Text PDFJ Environ Manage
December 2024
Akdeniz University, Faculty of Science, Department of Chemistry, Antalya, Turkey.
In this study, activated halloysite nanotube (HNT) and phenyltriethoxysilane (PTES) were utilized for the first time to fabricate modified HNT materials and coat them onto melamine sponge (MS) substrate in the supercritical carbon dioxide (scCO) atmosphere. The successful coating of MS substrate was confirmed using SEM, EDS, XPS, and contact angle measurements. The drainage technique applied in the CO medium achieved the uniform coating of both the inner and outer surfaces of the MS.
View Article and Find Full Text PDFMolecules
November 2024
Institute of Applied Radiation Chemistry, Lodz University of Technology, Zeromskiego 116, 90-924 Lodz, Poland.
Pressurized high-temperature water attracts attention as a promising medium for chemical synthesis, biomass processing or destruction of hazardous waste. Adjustment to the desired solvent properties requires knowledge on the behavior of populations of hydrogen-bonded molecules. In this work, the interconnection between the hydrogen bond (HB) dynamics and the structural rearrangements of HB networks have been studied by molecular dynamics simulation using the modified central force flexible potential and the HB definition controlling pair interaction energy, HB length and HB angle.
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