Calculation of the Surface Tension of Ordinary Organic and Ionic Liquids by Means of a Generally Applicable Computer Algorithm Based on the Group-Additivity Method

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This article presents the calculation of the surface tension of ordinary organic and ionic liquids, based on a computer algorithm applying a refined group-additivity method.

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17 p.

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Naef, Rudolf May 20, 2018.

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This article presents the calculation of the surface tension of ordinary organic and ionic liquids, based on a computer algorithm applying a refined group-additivity method.

Physical Description

17 p.

Notes

Abstract: The calculation of the surface tension of ordinary organic and ionic liquids, based on a
computer algorithm applying a refined group-additivity method, is presented. The refinement
consists of the complete breakdown of the molecules into their constituting atoms, further
distinguishing them by their immediate neighbour atoms and bond constitution. The evaluation
of the atom-groups’ contributions was carried out by means of a fast Gauss-Seidel fitting method,
founded upon the experimental data of 1893 compounds from literature. The result has been tested
for plausibility using a 10-fold cross-validation (cv) procedure. The direct calculation and the cv
test proved the applicability of the present method by the close similarity and excellent goodness of
fit R2 and Q2 of 0.9039 and 0.8823, respectively. The respective standard deviations are 1.99 and
2.16 dyn/cm. Some correlation peculiarities have been observed in a series of ordinary and ionic
liquids with homologous alkyl chains, as well as with di- and trihydroxy-groups-containing liquids,
which have been discussed in detail, exhibiting the limit of the present method.

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  • Molecules, 23(5), MDPI, May 20, 2018, pp. 1-17

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  • Publication Title: Molecules
  • Volume: 23
  • Issue: 5
  • Peer Reviewed: Yes

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UNT Scholarly Works

Materials from the UNT community's research, creative, and scholarly activities and UNT's Open Access Repository. Access to some items in this collection may be restricted.

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  • April 16, 2018

Accepted Date

  • May 17, 2018

Creation Date

  • May 20, 2018

Added to The UNT Digital Library

  • June 15, 2018, 10:41 p.m.

Description Last Updated

  • Dec. 12, 2023, 2:57 p.m.

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Naef, Rudolf. Calculation of the Surface Tension of Ordinary Organic and Ionic Liquids by Means of a Generally Applicable Computer Algorithm Based on the Group-Additivity Method, article, May 20, 2018; Basel, Switzerland. (https://digital.library.unt.edu/ark:/67531/metadc1164519/: accessed May 26, 2024), University of North Texas Libraries, UNT Digital Library, https://digital.library.unt.edu; crediting UNT College of Science.

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