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Mixture of Hydrofluoric and Hydrochloric Acid• Simulations:1 HF, 3 HCl, 28 waters,15 ps, NVT, 330 K3 HF, 4 HCl, 25 w, 12 ps + 25 ps NVT, 330 K6 HF, 8 HCl, 18 w, 50 ps, NVT, 350 K, 20 ps, NVE, 320 K6 HF, 8 HCl, 18 w, 40 ps annealing + 60 ps, NVT, 350 K14 HF, 0 HCl, 18 w, 2x50 ps, NVT 350 K(in all simulations dt = 0.121 fs (5 au), = 500 au)• PBE GGA and Vanderbilt pseudopotentials, cut-off 35 Ry• all hydrogens were replaced with deuteriums• we wanted to see how HF is behaving in acid environment• K. Laasonen, J. Larrucea, A. Sillanpää, J. Phys. Chem. B, 120, (2006)
Structure – heavy atoms• O-O distances are much shorter than in water (similar as inconcentrated HF(aq) and HCl(aq))• O coordination is very sensitive to the acid concentration:2.7 (1/3), 2.2 (3/4), 1.1 (6/8), 1.4 (14/0) (const. cut-off 3.0 Å)3.2 (1/3), 2.3 (3/4), 0.9 (6/8), 1.6 (14/0) (integral to the first minimum)• only 1 oxygen around water in the 6/8 simulation ! (in pure water ca. 4)
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