ReaxFF molecular dynamics of graphene oxide/NaCl aqueous solution interfaces
Akbarzadeh, Rokhsareh, P edota, Milan
Published in Physical chemistry chemical physics : PCCP (17.01.2024)
Published in Physical chemistry chemical physics : PCCP (17.01.2024)
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Modeling of solid-liquid interfaces using scaled charges: rutile (110) surfacesElectronic supplementary information (ESI) available: Gromacs simulation files, comparison of Matsui-Akaogi and Brandt-Lyubartsev potentials for TiO2 surfaces, ion-water distances from simulations, numbers of species in simulations, additional density profiles of water and ions at rutile surfaces of different surface charge densities, and height of ions at surface adsorption sites. See DOI: 10.1039/c8cp04535f
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