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Water-water and ion-water hydrogen bonding in sulfuric acid solutions

Author
Canales, M.; Guardia, E.
Type of activity
Journal article
Journal
Journal of molecular liquids
Date of publication
2019-11-01
Volume
293
Number
111463
First page
1
Last page
8
DOI
10.1016/j.molliq.2019.111463
URL
https://www.sciencedirect.com/science/article/abs/pii/S0167732219323505 Open in new window
Abstract
Molecular dynamics simulations of sulfuric acid solutions at room temperature and at concentrations up to 40¿wt% have been performed. The dissociation of the acid in water has been implicitly taken into account by assuming that the simulated systems are made up of the following molecular constituent species: water molecules, hydronium cations, bisulfate anions and sulfate dianions. Calculations have been carried out using a reliable force field which provides a good agreement between the experi...
Keywords
Hydrogen bonds, Lability, Molecular dynamics simulation, Structural properties, Sulfuric acid solutions, Viscosity and diffusion
Group of research
CEBIM - Molecular Biotechnology Centre
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

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