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Experimental and QSPR Studies on the Effect of Ionic Surfactants on n-Decane–Water Interfacial Tension

  • Original Article
  • Published:
Journal of Surfactants and Detergents

Abstract

A quantitative structure property relationship approach was performed to find the relation between the surfactant structure and its effect on water–oil interfacial tension. As a result, a new database has been developed measuring the interfacial tension between n-decane as the model oil and different aqueous solutions of some ionic compounds. In spite of other reports we selected surfactants by a scientific method that covers all structural information. Twenty four different compounds were selected by the principle component analysis method and their interfacial tensions were measured at their critical micelle concentrations. The geometrical optimization of surfactants was performed at the B3LYP/6-311G** level and quantum chemical and structural descriptors were calculated using relevant computer software programs. The best fitted descriptors were selected using the variable selection of the genetic algorithm (GA-MLR). The predictive test was performed for an external prediction set of 6 compounds, chosen out of 24 compounds. The resulted GA-MLR model can reasonably predict the interfacial tension using only three selected descriptors. The deviation between predicted and measured values was found to be <7%.

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Abbreviations

QSPR:

Quantitative structure property relationship

PCA:

Principal component analysis

GA:

Genetic algorithm

MLR:

Multiple linear regression

CMC:

Critical micelle concentration

PC:

Principle component

SVD:

Singular value decomposition

DFT:

Density functional theory

Jhetv:

Van der Waals’ weighted distance matrix

RDF:

Radial distribution function

ASDA:

Axisymmetric drop shape analysis

ME:

Mean effect

LMO:

Leave many out

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Authors and Affiliations

  1. School of Chemical Engineering, College of Engineering, University of Tehran, Tehran, Iran

    Mojtaba Fallah Fini & Siavash Riahi

  2. Institute of Petroleum Engineering, College of Engineering, University of Tehran, Tehran, Iran

    Siavash Riahi & Alireza Bahramian

Authors
  1. Mojtaba Fallah Fini
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  2. Siavash Riahi
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  3. Alireza Bahramian
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Correspondence to Siavash Riahi.

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Fallah Fini, M., Riahi, S. & Bahramian, A. Experimental and QSPR Studies on the Effect of Ionic Surfactants on n-Decane–Water Interfacial Tension. J Surfact Deterg 15, 477–484 (2012). https://doi.org/10.1007/s11743-012-1330-7

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  • DOI: https://doi.org/10.1007/s11743-012-1330-7

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