Computer simulation study of ion-water and water-water hydrogen bonds in sulfuric acid solutions at low temperatures

• The water molecules and the bisulfate dianions are, respectively, those which diffuse more less at all temperatures acid concentrations. hydrogen bond network partially breaks when concentration or temperature increases. bonded to anions are most labile concentrations temperatures. interrupted lifetimes increase activation energies of rises. Molecular dynamics simulations sulfuric solutions several (230, 250, 273 298 K) (10, 20, 30 40 wt%) have been carried out. dissociation has explicitly considered, in accordance with available experimental measurements. So, simulated systems made up following molecular constituent species: molecules, hydronium cations, sulfate dianions. Calculations conducted using a reliable force field, allows us determine density viscosity values, reasonably good agreement data ranges considered this work. Simulations also employed radial distribution functions, involve diffusion coefficients species. Moreover, analysis, involving only fulfilled. To end, mean number bonds between ions percentages species given continuous calculated. We observe that properties mainly sensitive concentration. notice than other ions, labilities increasing characteristic tetrahedral structure vanishes In first case because tend larger ions. second their decrease. Finally, we estimate from lifetimes, coefficients. note these very similar they