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Molecular dynamics simulations of bromine clathrate hydrates

Schofield, DP and Jordan, KD (2009) Molecular dynamics simulations of bromine clathrate hydrates. Journal of Physical Chemistry A, 113 (26). 7431 - 7438. ISSN 1089-5639

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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. © 2009 American Chemical Society.


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Item Type: Article
Status: Published
CreatorsEmailPitt UsernameORCID
Schofield, DP
Jordan, KDjordan@pitt.eduJORDAN
Centers: Other Centers, Institutes, Offices, or Units > Center for Molecular and Materials Simulations
Date: 2 July 2009
Date Type: Publication
Journal or Publication Title: Journal of Physical Chemistry A
Volume: 113
Number: 26
Page Range: 7431 - 7438
DOI or Unique Handle: 10.1021/jp900237j
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Refereed: Yes
ISSN: 1089-5639
PubMed ID: 19552476
Date Deposited: 07 Nov 2012 19:21
Last Modified: 28 Oct 2017 13:55


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