A New Model for Prediction of Surface Tension of Pure Fluids

Abstract

Abstract: A new model based on the theoretical work of Boudh-Hir and Mansoori was developed for
prediction of surface tension of pure fluids. The new model has the advantage of not
requiring densities in the calculation, and the input parameters are critical temperature
and connectivity indices. A total of 209 compounds covering a wide variety of substances
were used to develop the model, and the overall correlative AAD is 4.21%. To test its
predictive ability, the model is further used to predict the surface tension of 25 more
compounds that were not included in the model development. The overall predictive AAD is
4.07%, which illustrates that the model is reliable. The model proposed is simple and easy
to apply, with good predictive accuracy.

Key words: connectivity index, critical temperature, Gibbs free energy, surface tension, pure fluid

摘要： A new model based on the theoretical work of Boudh-Hir and Mansoori was developed for
prediction of surface tension of pure fluids. The new model has the advantage of not
requiring densities in the calculation, and the input parameters are critical temperature
and connectivity indices. A total of 209 compounds covering a wide variety of substances
were used to develop the model, and the overall correlative AAD is 4.21%. To test its
predictive ability, the model is further used to predict the surface tension of 25 more
compounds that were not included in the model development. The overall predictive AAD is
4.07%, which illustrates that the model is reliable. The model proposed is simple and easy
to apply, with good predictive accuracy.

关键词: connectivity index;critical temperature;Gibbs free energy;surface tension;pure fluid

YANG Chunsheng, ZHONG Chongli. A New Model for Prediction of Surface Tension of Pure Fluids[J]. .

杨春生, 仲崇立. 预测纯流体表面张力的一个新模型[J]. CIESC Journal.

References

[1] Macleod, D.B., "Relation between surface tension and density’, Trans. Faraday Soc., 19,
38 (1923).
[2] Sugden, S.J., "The Variation of surface tension with temperature and some related
functions", J. Chem. Soc., 125,32 (1924).
[3] Tripathi, R.C., "Relation between index of refraction andsurface tension", J. Indian
Chem. Soc., 18, 411 (1941).
[4] Brock, J.R., Bird, R.B., "Surface tension and the principle of corresponding states",
AIChE J., 1, 174 (1955).
[5] Sanchez, I.C., "Liquids: Surface tension, compressibility,and invariants", J. Chem.
Phys., 79, 405 (1983).
[6] Kavun, S.M., Chalykh, A.E., Palyulin, V.A., "Prediction of surface tension of organic
liquids", Colloid J., 57, 767(1995).
[7] Cumber, P., "Surface tension prediction for hydrocarbons and its application to level
swell modelling", J. Hazard.Mater., A89, 127(2002).
[8] Plesner, I.W., Platz, O., "Statistical-mechanical calculation of surface properties of
simple liquids and liquid mixtures.I. Pure liquids", J. Chem. Phys., 48, 5361 (1968).
[9] Winkelmann, J., Brodrecht, U., Kreft, I., "Density functional theory: Modeling of
surface tensions for molecular fluids", Ber. Bunsen. Phys. Chem., 98, 912 (1994).
[10] Fu, D., Lu, J.F., Liu, J.C., Li, Y.G., "Prediction of surface tension for pure non-
polar fluids based on density functional theory", Chem. Eng. Sci., 56, 6989 (2001).
[11] Quayle, O.R., "The Parachors of organic compounds",Chem. Rev., 53, 439 (1953).
[12] Knotts, T.A., Wilding, W.V., Oscarson, J.L., Rowley, R.L.,"Use of the DIPPR database
for development of QSPR correlations: Surface tension", J. Chem. Eng. Data, 46, 1007(2001).
[13] Boudh-Hir, M.E., Mansoori, G.A., "Statistical mechanics basis of macleod’s formula",
J. Phys. Chem., 94, 8362(1990).
[14] Escobedo, J., Mansoori, G.A., "Surface tension prediction for pure fluids", AIChE J.,
42, 1425 (1996).
[15] Rowlinson, J.S., Widom, B., Molecular Theory of Capillarity, Clarendon Press, Oxford
(1982).
[16] Jasper, J.J., "The surface tension of pure liquid compounds", J. Phys. Chem. Ref.
Data, 1, 841 (1972).
[17] Kier, L.B., Hall, L.H., Molecular Connectivity in Chemistry and Drug Research,
Academic Press, New York (1976).
[18] Kier, L.B., Hall, L.H., Molecular Connectivity in StructureActivity Analysis, John
Wiley & Sons, New York (1986).