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Inorganic Chemistry

Volumn 47, Issue 17, 2008, Pages 7745-7750

Hydration of hydrogentungstate anions at different pH conditions: A car-parrinello molecular dynamics study

(3) Rodríguez Fortea, Antonio a Vilà Nadal, Laia a Poblet, Josep M a

a UNIVERSITAT ROVIRA I VIRGILI (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 51849161834 PISSN: 00201669 EISSN: None Source Type: Journal
DOI: 10.1021/ic8007766 Document Type: Article

Times cited : (29)

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- In all of the metadynamics runs that we have performed, we have chosen as the collective variable the distance between the WVI ion and the O atom of a nearby water molecule. We have done one simulation for each of the following processes: (i) WO3(OH, H2O → [WO3(OH)(H2O, The parameters used in this run are k, 0.2 au and M, 10 amu. The height of the hills (W) is 0.31 kcal mol-1, their perpendicular width (Δs⊥) 0.1, and the deposition rate (Δt) 0.0144 ps. The estimated error (ε) in the computation of the free energy is 1 kcal mol-1. The total simulation time (ttotal) was 9 ps, ii, WO3(OH)(H 2O, → WO3OH, H 2O. k, 0.2 au, M, 10 amu, W, 0.19 kcal mol -1, Δs⊥, 0.1
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