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Updated: Jun 25, 2026
Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
Published on: February 15, 2016
Modeling tetraalkylammonium halide salts in water: how hydrophobic and electrostatic interactions shape the
Hartmut Krienke1, Vojko Vlachy, Gudrun Ahn-Ercan
1Institute of Physical and Theoretical Chemistry, University of Regensburg, Germany. hartmut.krienke@chemie.uni-regensburg.de
Abstract:
The explicit water molecular dynamics simulation was used to study tetramethylammonium and tetraethylammonium chloride and bromide solutions in water at 298 K. The outcome of the simulations in the form of various distribution functions was used to construct the solvent-averaged potentials between interacting molecules. In the next step, which involved the Ornstein-Zernike integral equation theory in the hypernetted chain approximation, these potentials were used to calculate the osmotic coefficients. We showed that this approach is able to explain the experimental results for the osmotic pressure of these salts.
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