Simulations of the Solid, Liquid, and Melting of 1-n-Butyl-4-amino-1,2,4-triazolium Bromide

Download
  1. Get@NRC: Simulations of the Solid, Liquid, and Melting of 1-n-Butyl-4-amino-1,2,4-triazolium Bromide (Opens in a new window)
DOIResolve DOI: http://doi.org/10.1021/jp053613cS1089-5647(05)03613-8
AuthorSearch for: ; Search for:
TypeArticle
Journal titleThe Journal of Physical Chemistry B: Condensed Phase
ISSN15206106
Volume109
Issue38
Pages1812718134; # of pages: 8
AbstractMolecular dynamics simulations are used to study the solid and liquid properties and to predict the melting point of 1-n-propyl-4-amino-1,2,4-triazolium bromide ([patr][Br]) using a force field based on the one developed by Canongia Lopes et al. (J. Phys. Chem. B 2004, 108, 2038) for dialkyl substituted imidazolium salts, which was modified by including terms from the general AMBER force field. Electrostatic charges for the intermolecular interactions were determined from gas-phase ab initio electron structure calculations of the triazolium cation. Simulations of the solid state at 100 K reproduced the experimental density to within 4%. Simulations from 100 K to the melting point and the liquid from 333 to 500 K were performed to determine the temperature dependence of the densities of the two phases. The structures of the solid and liquid phases are characterized with radial distribution functions, which show that there are strong spatial correlations among neighboring ion pairs in liquid [patr][Br]. The dynamic behavior of the ions in the liquid state is also studied by computing velocity autocorrelation functions and the mean-square displacements between the ions. The melting point is determined by simulating void-induced melting. Changes in the density, intermolecular energy, and Lindemann index are used as indicators of the melting transition. The computed melting point is 360 ? 10 K, which is within 10% of the experimental value 333 K.
Publication date
LanguageEnglish
AffiliationNational Research Council Canada; NRC Steacie Institute for Molecular Sciences
Peer reviewedYes
Identifier18077705
NPARC number12327172
Export citationExport as RIS
Report a correctionReport a correction
Record identifier04699b4f-f045-4b8d-9c64-2c106d795288
Record created2009-09-10
Record modified2017-03-23
Bookmark and share
  • Share this page with Facebook (Opens in a new window)
  • Share this page with Twitter (Opens in a new window)
  • Share this page with Google+ (Opens in a new window)
  • Share this page with Delicious (Opens in a new window)