Diffusive motions in liquid 18-crown-6. A molecular dynamics study

Willem J. Briels, F.T.H. Leuwerink

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Abstract

Transport properties of 18-crown-6 in the liquid phase are investigated by means of molecular dynamics simulations. Three different force fields are used. It is attempted to separate molecular motions into independent contributions from translations, rotations, and deformations. Translational diffusion coefficients are calculated and they are found to depend very much on the molecular flexibility, i.e., on the potential model. With two potential models, diffusion coefficients are obtained which are in good agreement with experimental data. With one of these force fields the possibility is investigated to define molecule-fixed frames which allow a separation of rotations and deformations. Two different definitions are suggested for this purpose. Combining contributions to the hydrogen displacements from translational, rotational, and intramolecular motions, and comparing them to the actual displacements, it is found that one of the definitions fails, and the other performs reasonable well. It is found that the hydrogen displacements may very well be modeled by assuming independent translational and rotational motions. Attempts to obtain rotational diffusion coefficients from fitting the data using a symmetric diffusor model were unsuccessful. This was imputed to the large difference between the time scales for the different orientational motions and illustrates that experimental results should be met with reservation.
Original languageUndefined
Pages (from-to)8140-8148
Number of pages9
JournalJournal of chemical physics
Volume106
Issue number19
DOIs
Publication statusPublished - 1997

Keywords

  • METIS-106314
  • IR-59945

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