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On the Calculation of Surface Tensions of n-Alkanes Using the Modified SAFT-BACK-DFT Approach

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Abstract

Density functional theory is combined with the modified SAFT-BACK EOS to investigate liquid–vapor interfaces of n-alkanes. We evaluate the temperature dependence of the interfacial width and the surface tension. Differences in chain length of the alkanes lead to differences in the thermodynamic properties of the fluids. A single curve for the reduced width of the interface as a function of reduced temperature serves to correlate interfacial properties of a wide variety of linear chain fluids (excluding methane and ethane) with sufficient accuracy for our purposes.

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Authors and Affiliations

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

    Ali Maghari

  2. Department of Chemistry, Faculty of Science, Tarbiat Modares University, Tehran, Iran

    Mohsen Najafi

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  1. Ali Maghari
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  2. Mohsen Najafi
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Correspondence to Ali Maghari.

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Maghari, A., Najafi, M. On the Calculation of Surface Tensions of n-Alkanes Using the Modified SAFT-BACK-DFT Approach. J Solution Chem 39, 31–41 (2010). https://doi.org/10.1007/s10953-009-9480-6

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  • DOI: https://doi.org/10.1007/s10953-009-9480-6

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