Transferable Potentials for Phase Equilibria. 9. Explicit Hydrogen Description of Benzene and Five-Membered and Six-Membered Heterocyclic Aromatic Compounds

Neeraj Rai and J. Ilja Siepmann*
Department of Chemistry and the Department of Chemical Engineering and Materials Science, University of Minnesota, 207 Pleasant Street SE, Minneapolis, Minnesota 55455
J. Phys. Chem. B, 2007, 111 (36), pp 10790–10799
DOI: 10.1021/jp073586l
Publication Date (Web): August 22, 2007
Copyright © 2007 American Chemical Society
*

 Corresponding author. Email:  siepmann@chem.umn.edu

Abstract

The explicit hydrogen version of the transferable potentials for phase equilibria (TraPPE-EH) force field is extended to benzene, pyridine, pyrimidine, pyrazine, pyridazine, thiophene, furan, pyrrole, thiazole, oxazole, isoxazole, imidazole, and pyrazole. While the Lennard-Jones parameters for carbon, hydrogen (two types), nitrogen (two types), oxygen, and sulfur are transferable for all 13 compounds, the partial charges are specific for each compound. The benzene dimer energies for sandwich, T-shape, and parallel-displaced configurations obtained for the TraPPE-EH force field compare favorably with high-level electronic structure calculations. Gibbs ensemble Monte Carlo simulations were carried out to compute the single-component vapor−liquid equilibria for benzene, pyridine, three diazenes, and eight five-membered heterocycles. The agreement with experimental data is excellent with the liquid densities and vapor pressures reproduced within 1 and 5%, respectively. The critical temperatures and normal boiling points are predicted with mean deviations of 0.8 and 1.6%, respectively.

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History

  • Published In Issue September 13, 2007
  • Received May 10, 2007
    Revised June 26, 2007

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