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Single-Site Local-Density Potentials for the Mesoscopic Representation of Water Based on the SAFT-VR Mie Equation of State.
J Phys Chem B
January 2025
Department of Chemical Engineering, School of Engineering, The University of Manchester, Oxford Road, Manchester M13 9PL, U.K.
In this article, we present three mesoscopic models for water. All three models make use of local density-dependent interaction potentials, as employed within the Pagonabarraga-Frenkel framework [Pagonabarraga, I.; Frenkel, D.
View Article and Find Full Text PDFGas-phase and water-mediated mechanisms for the OCS + OH reaction.
Phys Chem Chem Phys
January 2025
Departamento de Físico-Química, Instituto de Química - Universidade Federal da Bahia, Rua Barão de Jeremoabo, 147, Salvador, Bahia, 40170-115, Brazil.
We report a computational study of the gas-phase and water-mediated mechanisms for the oxidation of carbonyl sulfide (OCS) by the hydroxyl radical. To achieve reliable results, we employ a dual-level strategy within interpolated single-point energies (VTST-ISPE) at the CCSD(T)/aug-cc-pVTZ//M06-2X/aug-cc-pVTZ level of theory. In the gas-phase mechanism, we have determined the rate constants by kinetic Monte Carlo simulation in the interval of temperatures of 250-550 K.
View Article and Find Full Text PDFInterfacial sorption of 17β-E2 on nano-microplastics: effects of particle size, functional groups and hydrochemical conditions.
Environ Res
January 2025
Key Laboratory of Regional Environment and Eco-restoration, Ministry of Education, Shenyang University, Shenyang, 110044, Liaoning, China. Electronic address:
Nano-microplastics and 17β-E2 have been frequently detected as emerging high-concern pollutants in aquatic systems, and their interaction at the solid/liquid interface has become a research focus in environmental studies. The interfacial sorption kinetics and equilibrium characteristics of 17β-estradiol (17β-E2) on nano-polystyrene (Nano-PS) with different particle sizes and organic functional group modifications were systematically investigated in aqueous environments in this study. The interfacial interaction mechanism between Nano-PS particles and 17β-E2 was elucidated by utilizing SEM, FTIR, XPS and BET techniques.
View Article and Find Full Text PDFAlgebraic Depletion Interactions in Two-Temperature Mixtures.
Phys Rev Lett
December 2024
Université de Mons, Laboratoire Interfaces & Fluides Complexes, 20 Place du Parc, B-7000 Mons, Belgium.
The phase separation that occurs in two-temperature mixtures, which are driven out of equilibrium at the local scale, has been thoroughly characterized, but much less is known about the depletion interactions that drive it. Using numerical simulations in dimension 2, we show that the depletion interactions extend beyond two particle diameters in dilute systems, as expected at equilibrium, and decay algebraically with an exponent -4. Solving for the N-particle distribution function in the stationary state, perturbatively in the interaction potential, we show that algebraic correlations with an exponent -2d arise from triplets of particles at different temperatures in spatial dimension d.
View Article and Find Full Text PDFMR imaging of proton beam-induced oxygen depletion.
Med Phys
January 2025
OncoRay - National Center for Radiation Research in Oncology, Faculty of Medicine and University Hospital Carl Gustav Carus, Technische Universität Dresden, Helmholtz-Zentrum Dresden-Rossendorf, Dresden, Germany.
Background: Previous studies have shown that in-beam magnetic resonance imaging (MRI) can be used to visualize a proton beam during the irradiation of liquid-filled phantoms. The beam energy- and current-dependent local image contrast observed in water was identified to be predominantly caused by beam-induced buoyant convection and associated flow effects. Besides this flow dependency, the MR signal change was found to be characterized by a change in the relaxation time of water, hinting at a radiochemical contribution, which was hypothesized to lie in oxygen depletion-evoked relaxation time lengthening.
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