Application of Genetic Programming to Modeling and Prediction of Activity Coefficient Ratio of Electrolytes in Aqueous Electrolyte Solution Containing Amino Acids

Document Type : Research Article

Authors

1 Department of Chemistry, Amirkabir University of Technology, P.O. Box 15875-4413 Tehran, I.R. IRAN

2 Department of Chemical Engineering, Amirkabir University of Technology, P.O. Box 15875-4413 Tehran, I.R. IRAN

Abstract

Genetic programming (GP) is one of the computer algorithms in the family of evolutionary-computational methods, which have been shown to provide reliable solutions to complex optimization problems. The genetic programming under discussion in this work relies on tree-like building blocks, and thus supports process modeling with varying structure. In this paper the systems containing amino acids + water + one electrolyte (NaCl, KCl, NaBr, KBr) are modeled by GP that can predict the mean ionic activity coefficient ratio of electrolytes in presence and in absence of amino acid in different mixtures better than the common polynomial equations proposed for this kind of predictions. A set of 750 data points was used for model training and the remaining 105 data points were used for model validation. The root mean square deviation (RMSD) of the designed GP model in prediction of the mean ionic activity coefficient ratio of electrolytes is less than 0.0394 and proves the effectiveness of the GP in correlation and prediction of activity coefficients in the studied mixtures.

Keywords


[1] Cohn, E.J., Edsall, J.T., "Proteins Amino Acids and Peptides as Ions and Dipolar Ions”, Hanfer, New York (1965).
[2] Marcozzi, G., Correa, N., Luisi, P.L.,  Caselli, M., Biotechnol. Bioeng., 38, 1239 (1991).
[3] Kirkwood, J.G., Chem. Phys., 2, 351 (1934).
[4] Kirkwood, J.G., Chem. Rev., 24, 233 (1939).
[5] Merida, L.F., Raposo, R.R., Garcia, G.E.G., Esteso, M.A., J. Electroanal. Chem., 379, 63 (1994).
[6] Raposo, R., Merida, L., Esteso, M.A., J. Chem. Thermodyn., 26, 1121 (1994).
[7] Pitzer, K.S., “Activity Coefficients in Electrolyte Solutions”, 2nd Ed., CRC Press, Boca Raton, FL, (1991).
[8] Khoshkbarchi, M.K., Vera, J.H., Ind. Eng. Chem. Res., 35, 2735 (1996).
[9] Khoshkbarchi, M.K., Vera, J.H., AIChE J., 42, 2354 (1996).
[10] Renon, H., Prausnitz, J.M., AIChE J., 14, 135 (1968).
[11] Wilson, G.M., J. Am. Chem. Soc., 86, 124 (1964).
[12] Bromley, L.A., AIChE J. 19, 313 (1973).
[13] Khoshkbarchi,  M.K.,  Vera,  J.H.,  AIChE J., 42, 249 (1996).
[14] Pazuki,  G.R.,  Rohani,  A.A.,  Dashtizadeh, A., Fluid Phase Equilib., 231, 171 (2005).
[15] Khoshkbarchi, M.K., Vera, J.H., Ind. Eng. Chem. Res., 35, 4755 (1996).
[16] Haghtalab, A., Vera, J.H., AIChE J., 34, 803 (1988).
[17] Haghtalab, A., Sarkisian, E., Sci. Iran., 5, 67 (1998).
[18] Koza, J., “Genetic Programming: On the Program-ing of Computers by Means of Natural Selection”, The MIT Press, USA, (1992).
[19] Koza, J., “Genetic  Programming  II:  Automatic Discovery of Reusable Programs”, The MIT Press, USA, (1994).
[20] Bettenhausen,  K.D.,  Marenbach,  P.,  Freyer,  S., Renenmaier, H., Nieken, U., Proc. lEE Conf. on Genetic Algorithms in Engng. Systems: Inovations and Applications - GALESIA'95, Sheffield, UK, No 414, 481, (1995).
[21] McKay, B., Elsey, J. Willis, M.J., Barton, G.W.,  Prec. IFAC, 13th World Congress '96, San Francisco, USA, 277 (1996).
[22] Watson,  A.H.,  Parmee,  I.C.,  Prec.  Of  the  Second Online Workshop on Evolutionary Computation -WEC2, 45 (1996).
[23] McKay, B., Lennox, B.,  Willis, M.J., Montague, G., Barton, G.W.,  Prec. of the UKACC Int. Conf. on CONTROL-96, Exeter, UK, 2, 734 (1996).
[24] McKay, B., Willis, M.J., Barton, G.W., Computers and Chemical Engineering, 21, 981 (1997).
[25] Grosman, B., Lewin, D.R., Computers and Chemical Engineering, 26, 631 (2002).
[26] Grosman, B., Lewin, D.R., Computers and Chemical Engineering, 28, 2779 (2004).
[27] Dehghani, M.R., Modarress, H., Bakhshi, A., Fluid Phase Equilibria 244, 153 (2006).
[28]  Ardakani,   M.K.,   Modarress,  H.,   Taghikhani  V., Khoshkbarchi, M.K., J. Chem. Thermodyn., 33, 821 (2001).
[29] Chung, Y.M., Vera, J.H., BioPhys. Chem., 92, 77 (2001).
[30] Chung, Y.M., Vera, J.H., Fluid Phase Equilib., 203, 99 (2002).
[31] Cohn, E.J., Edsall, J.T., “Proteins Amino Acids and Peptides as Ions and Dipolar Ions”, Hanfer, New York (1965).
[32] Khavaninzadeh, A., Modarress, H., Taghikhani V., Khoshkbarchi, M.K., J. Chem. Thermodyn., 35, 1553 (2003).
[33] Khavaninzadeh, A., Modarress, H., Taghikhani V., Khoshkbarchi, M.K., J. Chem. Thermodyn., 34, 1297 (2002).
[34] Khoshkbarchi,  M. K.,  “Ph.D.  Thesis”,  McGillUniversity, (1996).
[35] Marenbach, P., Bettenhausen, K.D., Freyer,S., Prec. 1st Annual Conf. on Genetic Programming, Stanford University, USA, 327 (1996).
[36] Soto-Campos, A.M., Koshkbarchi, M.K., Vera, J.H., Fluid Phase Equilib., 142, 193 (1998).
[37] Soto-Campos, A.M., Koshkbarchi, M.K., Vera, J.H., Fluid Phase Equilib., 158, 893 (1999).