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Transport properties of methane, ethane, propane, iso-butane and neo-pentane from ab initio potential energy surfaces

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Abstract

In this work, the potential energy surfaces for methane, ethane, propane, iso-butane and neo-pentane, obtained from the ab initio calculations via different levels of electron-correlation, were used in the framework of the kinetic theory to calculate the transport collision integrals and their corresponding low-density transport coefficients. The theoretical results are compared with the available experimental data and the effective scaling potential parameters of methane, ethane, propane, iso-butane and neo-pentane along with the kinetic theory collision integrals and higher order correction factors were obtained. Relation between different potentials and kinetic theory collision integrals are discussed and it was shown that the Mason–Monchick approach is a reliable approximation in the calculation of diffusion coefficients and shear viscosities of chain alkanes, whereas the full predictive Boltzmann weighting method is successful only for lighter alkanes, such as methane and ethane.

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Authors and Affiliations

  1. Department of Physical Chemistry, School of Chemistry, University College of Science, University of Tehran, Tehran, Iran

    Ebrahim Nemati-Kande & Ali Maghari

Authors
  1. Ebrahim Nemati-Kande
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  2. Ali Maghari
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Correspondence to Ali Maghari.

Electronic supplementary material

Below is the link to the electronic supplementary material. Online Resource 1 is a pdf file which contains some discussions about the potentials corresponding to Figs. 1 and 2 of this article.

Supplementary material 1 (PDF 551 kb)

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Nemati-Kande, E., Maghari, A. Transport properties of methane, ethane, propane, iso-butane and neo-pentane from ab initio potential energy surfaces. J IRAN CHEM SOC 13, 1225–1233 (2016). https://doi.org/10.1007/s13738-016-0837-7

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  • DOI: https://doi.org/10.1007/s13738-016-0837-7

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