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Molecular Dynamics Simulations of Bromine Clathrate Hydrates†
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Part of the “Robert Benny Gerber Festschrift”.
, * To whom correspondence should be addressed, jordan@pitt.edu.
Section:Abstract
A polarizable force field that explicitly includes contributions from exchange repulsion, dispersion, charge penetration, and multipole electrostatics was developed to describe the interaction between bromine and water. This force field was combined with a polarizable force field for water and used in molecular dynamics simulations to calculate the relative energetics of three bromine clathrate hydrates. The simulations predict the tetragonal structure (Allen, K. W.; Jeffrey, G. A. J. Chem. Phys. 1963, 38, 2304) to be the most stable, with the CS-I and CS-II cubic structures being less stable. Although the CS-II species is not the most stable energetically, we argue that it could be formed under conditions of low bromine concentration, in agreement with recent measurements (Goldschleger, I. U.; Kerenskaya, G.; Janda, K. C.; Apkarian, V. A. J. Phys. Chem. A 2008, 112, 787) that provide evidence for three different bromine hydrate crystal types.
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This article has been cited by 1 ACS Journal articles (1 most recent appear below).
Large Shift and Small Broadening of Br2 Valence Band upon Dimer Formation with H2O: An Ab Initio Study
Ricardo Franklin-Mergarejo , Jesus Rubayo-Soneira , Nadine Halberstadt , Tahra Ayed , Margarita I. Bernal-Uruchurtu and Ramón Hernández-Lamoneda , Kenneth C. JandaThe Journal of Physical Chemistry A2011 115 (23), 5983-5991Large Shift and Small Broadening of Br2 Valence Band upon Dimer Formation with H2O: An Ab Initio Study
Ricardo Franklin-Mergarejo , Jesus Rubayo-Soneira , Nadine Halberstadt , Tahra Ayed , Margarita I. Bernal-Uruchurtu and Ramón Hernández-Lamoneda , Kenneth C. JandaThe Journal of Physical Chemistry A2011 115 (23), 5983-5991Valence electronic excitation spectra are calculated for the H2O···Br2 complex using highly correlated ab initio potentials for both the ground and the valence electronic excited states and a 2-D approximation for vibrational motion. Due to the strong ...
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History
- Published In Issue July 02, 2009
- Article ASAPMarch 24, 2009
- Received: January 9, 2009
Revised: February 20, 2009
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