Ab initio molecular dynamics study of a mixture of HF(aq) and HCl(aq)

Kari Laasonen*, Julen Larrucea, Atte Sillapää

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

9 Citations (Scopus)

Abstract

We have studied a mixture of HF and HCl molecules in water using Car-Parrinello ab initio molecular dynamics (CPMD). We have done simulations with 1 HF and 3 HCl molecules, 3 HF and 4 HCl, 6 HF and 8 HCl (6/8 simulation), and 14 HF molecules. All simulations consist of 32 molecules, and they were 10-96 ps long. The HF dissociation probability was around 30%, and HCl's was more than 90%. The solvation of the HF molecule was much better than the solvation of HCl. The solvation environment of F, both the F- ion and the F in HF, did not depend much on the acids concentration, whereas the Cl coordination numbers were rather sensitive to the concentration. In the 6/8 simulation, all XH-Y (X, Y = F, Cl) type molecules were observed and the FH-F was the most probable. In general, the molecular structures in mixed aqueous acid systems were similar to the pure HF(aq) and HCl(aq) systems.

Original languageEnglish
Pages (from-to)12699-12706
Number of pages8
JournalJournal of Physical Chemistry B
Volume110
Issue number25
DOIs
Publication statusPublished - 29 Jun 2006
MoE publication typeA1 Journal article-refereed

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