Abstract
Different artificial neural networks architectures have been assayed to predict percolation temperature of AOT/iC8/H2O microemulsions in the presence of n-alkyl acids with a chain length between 0 and 24 carbons, using a multilayer perceptron with five easy-acquired entrance variables (number of carbons, log P, length of the hydrocarbon chain, pKa and acid concentration). The evaluation of the neural networks was carried out by means of RMSE and IDP, resulting that the architecture with better results consists in five input neurons, two middle layers (with five and ten neuron respectively) and one output neuron. Results prove that Artificial Neural Networks are a useful tool elaborating models to predict percolation temperature of microemulsion systems in the presence of additives.
Kurzfassung
Verschiedene künstliche Netzwerkstrukturen wurden untersucht, um die Percolationstemperatur von AOT/iC8/H2O-Mikroemulsionen in Gegenwart von n-Alkylsäuren, deren Kettenlänge zwischen 0 und 24 Kohlenstoffatomen lag, untersucht. Es wurde ein Mehrschichtpreceptron mit fünf einfach zugänglichen Eingangsvariablen (Anzahl der Kohlenstoffatome, Log P, Länge der Kohlenstoffatomkette, pKa und die Säurekonzentration) verwendet. Die Evaluation der neutralen Netzwerke wurde mit Hilfe von RMSE und IDP durchgeführt, was darin resultierte, dass die Strukturen bessere Ergebnisse in den fünf Eingangsvariablen, den zwei Mittelschichten (mit fünf bzw. zehn Neuronen) und einem Ausgangsneuron lieferten. Die Ergebnisse belegen, dass künstliche neurale Netzwerke (ANN) nützlich für die Erarbeitung von Modellen zur Vorhersage der Perkolationstemperatur von Mikroemulsionen in Anwesenheit von Additiven sind.
References
1. Moulik, S. P. and Paul, B. K.: Advances in Colloid and Interface Science78 (1998) 99. 10.1016/S0001-8686(98)00063-3Search in Google Scholar
2. Fendler, J. H.: Chemical and Engineering News62 (1984) 25. 10.1021/cen-v062n001.p025Search in Google Scholar
3. Yui, H., Ikezoe, Y. and Sawada, T.: Analytical Sciences20 (2004) 1501. 10.2116/analsci.20.1501Search in Google Scholar PubMed
4. Moyano, F., Falcone, R. F., Mejuto, J. C., Silber, J. J. and Correa, M. N.: Chemistry – A European Journal16 (2010) 8887. 10.1002/chem.201000437Search in Google Scholar PubMed
5. García-Río, L., Hervés, P., Mejuto, J. C., Pérez-Juste, J. and Rodríguez-Dafonte, P.: New Journal of Chemistry27 (2003) 372. 10.1039/b209539dSearch in Google Scholar
6. García-Río, L., Mejuto, J. C. and Pérez-Lorenzo, M.: New Journal of Chemistry28 (2004) 988. 10.1039/b401226gSearch in Google Scholar
7. García-Río, L., Mejuto, J. C. and Pérez-Lorenzo, M.: Chemistry – A European Journal11 (2005) 4361. 10.1002/chem.200401067Search in Google Scholar PubMed
8. Ruasse, M. F., Blagoeva, I. B., Ciri, R., García Río, L., Leis, J. R., Marques, A., Mejuto, J. C. and Monier, E.: Pure and Applied Chemistry69 (1997) 1923. 10.1351/pac199769091923Search in Google Scholar
9. García-Río, L., Leis, J. R., Mejuto, J. C. and Pérez-Lorenzo, M.: Pure and Applied Chemistry79 (2007) 1111. 10.1351/pac200779061111Search in Google Scholar
10. García-Río, L., Mejuto, J. C. and Pérez-Lorenzo, M.: Journal of Physical Chemistry B110 (2006) 812. 10.1021/jp055270oSearch in Google Scholar PubMed
11. García-Río, L., Hervés, P., Mejuto, J. C. and Rodríguez-Dafonte, P.: Industrial and Engineering Chemistry Research45 (2006) 600. 10.1021/ie050925tSearch in Google Scholar
12. Capek, I.: Advances in Colloid and Interface Science110 (2004) 49. 10.1016/j.cis.2004.02.003Search in Google Scholar
13. Margulis-Goshen, K. and Magdassi, S.: Current Opinion in Colloid and Interface Science17 (2012) 290. 10.1016/j.cocis.2012.06.005Search in Google Scholar
14. Bansal, V. K., Shah, D. O. and O'Connell, J. P.: Journal of Colloid and Interface Science75 (1980) 462. 10.1016/0021-9797(80)90471-3Search in Google Scholar
15. FanunM.: Current Opinion in Colloid and Interface Science17 (2012) 306. 10.1016/j.cocis.2012.06.001Search in Google Scholar
16. Chhabra, V., Free, M. L., Kang, P. K., Truesdail, S. E. and Shah, D. O.: Tenside Surfactants, Detergents34 (1997) 156.Search in Google Scholar
17. Gómez Díaz, D., Mejuto, J. C. and Navaza, J. M.: Chemical Engineering Science61 (2006) 2330. 10.1016/j.ces.2005.10.055Search in Google Scholar
18. Ray, S., Bisal, R. B. and Moulik, S. P.: Journal of the Chemical Society, Faraday Transactions89 (1993) 3277. 10.1039/ft9938903277Search in Google Scholar
19. García-Río, L., Leis, J. R., Mejuto, J. C. and Peña, M. E.: Langmuir10 (1994) 1676. 10.1021/la00018a013Search in Google Scholar
20. Álvarez, E., García-Río, L., Leis, J. R., Mejuto, J. C. and Navaza, J. M.: Journal of Chemical and Engineering Data43 (1998) 123. 10.1021/je970104ySearch in Google Scholar
21. García-Río, L., Mejuto, J. C., Pérez-Lorenzo, M., Rodríguez-Álvarez, A. and Rodríguez-Dafonte, P.: Langmuir21 (2005) 6259. 10.1021/la0501987Search in Google Scholar PubMed
22. Dasilva-Carvalhal, J., García-Río, L., Gómez-Díaz, D., Mejuto, J. C. and Rodríguez-Dafonte, P.: Langmuir19 (2003) 5975. 10.1021/la026857mSearch in Google Scholar
23. García-Río, L., Hervés, P., Leis, J. R. and Mejuto, J. C.: Langmuir13 (1997) 6083. 10.1021/la970297nSearch in Google Scholar
24. L.García-Río, L., Hervés, P., Mejuto, J. C., Pérez-Juste, J. and Rodríguez-Dafonte, J.: Journal of Colloid and Interface Science225 (2000) 259. 10.1006/jcis.2000.6771Search in Google Scholar
25. Rakshit, A. K., Livingstone, N. C. S. and Palepu, R. M.: Journal of Molecular Liquids107 (2003) 235. 10.1016/S0167-7322(03)00152-1Search in Google Scholar
26. Mehta, S. K. and Sharma, S.: Journal of Colloid and Interface Science296 (2006) 690. 10.1016/j.jcis.2005.09.035Search in Google Scholar PubMed
27. Maiti, K., Chakraborty, I., Bhattacharya, S. C., Panda, A. K. and Moulik, S. P.: Journal of Physical Chemistry B111 (2007) 14175. 10.1021/jp074748gSearch in Google Scholar PubMed
28. Mehta, S. K., Kaur, K., Sharma, S. and Bhasin, K. K.: Colloids and Surfaces A: Physicochemical and Engineering Aspects298 (2007) 252. 10.1016/j.colsurfa.2006.11.004Search in Google Scholar
29. Chakraborty, I. and Moulik, S. P.: Journal of Colloid and Interface Science289 (2005) 530. 10.1016/j.jcis.2005.03.080Search in Google Scholar PubMed
30. Ray, S., Paul, S. and Moulik, S. P.: Journal of Colloid Interface Science183 (1996) 6. 10.1006/jcis.1996.0512Search in Google Scholar
31. Chatterjee, S., Mitra, R. K., Paul, B. K. and Bhattacharya, S. C.: Journal of Colloid and Interface Science298 (2006) 935. 10.1016/j.jcis.2005.12.061Search in Google Scholar PubMed
32. Paul, B. K. and Mitra, R. K.: Journal of Colloid and Interface Science295 (2006) 230. 10.1016/j.jcis.2005.07.072Search in Google Scholar
33. Paul, B. K. and Mitra, R. K.: Journal of Colloid and Interface Science288 (2005) 261. 10.1016/j.jcis.2005.02.088Search in Google Scholar
34. Cid, A., Astray, G., Manso, J. A., Mejuto, J. C. and Moldes, O. A.: Tenside, Surfactants, Detergents48 (2011) 477.Search in Google Scholar
35. Montoya, I., Astray, G., Cid, A., Manso, J., Moldes, O. and Mejuto, J. C.: Tenside, Surfactants, Detergents49 (2012) 316.Search in Google Scholar
36. Astray, G., Moldes, O. A., Montoya, I. A. and Mejuto, J. C.: Mediterranean Journal of Chemistry5 (2012) 221. 10.13171/mjc.1.5.2012.08.03.13Search in Google Scholar
37. Astray, G., Caderno, P. V., Ferreiro-Lage, J. A., Galvez, J. F. and Mejuto, J. C.: Journal of Chemical and Engineering Data55 (2010) 3542. 10.1021/je1001973Search in Google Scholar
38. Astray, G., Gálvez, J. F., Mejuto, J. C., Moldes, O. A. and Montoya, I.: Journal of Computational Chemistry34 (2013) 355. 10.1002/jcc.23139Search in Google Scholar
39. Araujo, P., Astray, G., Ferrerio-Lage, J. A., Mejuto, J. C., Rodríguez-Suarez, J. A. and Soto, B.: Journal of Environmental Monitoring13 (2011) 35. 10.1039/c0em00478bSearch in Google Scholar
40. Rodriíguez-Rajo, F. J., Astray, G., Ferreiro-Lage, J. A., Aira, M. J., Jato-Rodriguez, M. V. and Mejuto, J. C.: Neural Networks23 (2010) 419. 10.1016/j.neunet.2009.06.006Search in Google Scholar
41. Astray, G., Castillo, J. X., Ferreiro-Lage, J. A., Gálvez, J. F. and Mejuto, J. C.: CyTA-Journal of Food8 (2010) 79. 10.1080/19476330903335277Search in Google Scholar
42. Astray, G., Rodríguez-Rajo, F. J., Ferreiro-Lage, J. A., Fernández-González, M., Jato, V. and Mejuto, J. C.: Journal of Environmental Monitoring12 (2010) 2145. 10.1039/c0em00248hSearch in Google Scholar
43. Acioli, P. H., Magela, E. and Silva, G.: Journal of Computational Chemistry20 (1999) 1060. 10.1002/(SICI)1096-987X(19990730)20:10<1060::AID-JCC8>3.0.CO;2-ISearch in Google Scholar
44. Meena, K., Subramaniam, K. and Gomathy, M.: International Arab Journal of Information Technology10 (2013).Search in Google Scholar
45. Asimakopoulou, F. E., Tsekouras, G. J., Gonos, I. F. and Stathopulos, I. A.: Electric Power Systems Research94 (2013) 113. 10.1016/j.epsr.2012.07.018Search in Google Scholar
46. Valdés, J. J., Romero, E. and Barton, A. J.: Expert Systems with Applications39 (2012) 13193. 10.1016/j.eswa.2012.05.082Search in Google Scholar
47. Rashidi, A. M., Hayati, M. and Rezaei, A.: Materials and Design42 (2012) 308. 10.1016/j.matdes.2012.06.011Search in Google Scholar
48. Hait, S. K., Moulik, S. P. and Palepu, R.: Langmuir18 (2002) 2471. 10.1021/la0110794Search in Google Scholar
49. Dasilva-Carvalhal, J., Fernández-Gándara, D., García-Río, L. and Mejuto, J. C.: Journal of Colloid and Interface Science301 (2006) 637. 10.1016/j.jcis.2006.05.050Search in Google Scholar
50. Allinger, N. L.: Molecular Mechanics. American Chemical Society, Washington DC (1982).Search in Google Scholar
51. Funahashi, K.-I.: Neural Networks2 (1989) 183. 10.1016/0893-6080(89)90003-8Search in Google Scholar
52. Hornik, K., Stinchcombe, M. and White, H.: Neural Networks2 (1989) 359. 10.1016/0893-6080(89)90020-8Search in Google Scholar
53. Solaimani, K. and Darvari, Z.: Journal of Applied Sciences8 (2008) 2949. 10.3923/jas.2008.2949.2957Search in Google Scholar
54. Freeman, J. A. and Skapura, D. M.: Neural Networks. Algorithms, Applications, and Programming Techniques. Addison-Wesley Publishing Company, Massachusetts (1991).Search in Google Scholar
55. A.Cid-Samamed, A., García-Río, L., Fernández-Gándara, D., Mejuto, J. C., Morales, J. and Perez-Lorenzo, M.: Journal of Colloid and Interface Science318 (2008) 525. 10.1016/j.jcis.2007.11.001Search in Google Scholar PubMed
56. Álvarez, E., García-Río, L., Mejuto, J. C., Navaza, J. M. and Pérez-Juste, J.: Journal of Chemical and Engineering Data44 (1999) 846. 10.1021/je990026+Search in Google Scholar
57. Blagoeva, I. B., Gray, P. and Ruasse, M.-F.: Journal of Physical Chemistry100 (1996) 12638. 10.1021/jp960772aSearch in Google Scholar
58. Astray, G., Cid, A., Manso, J. A., Mejuto, J. C., O.Moldes and Morales, J.: International Journal of Chemical Kinetics43 (2011) 402. 10.1002/kin.20563Search in Google Scholar
59. Zilman, A. G. and Safran, S. A.: Physical Review E – Statistical, Nonlinear, and Soft Matter Physics66 (2002) 051107/1 – 051107/28.Search in Google Scholar
60. Hattori, Y., Ushiki, H., Wngl, W., Courbin, L. and Panizza, P.: Physica A: Statistical Mechanics and its Applications353 (2005) 29. 10.1016/j.physa.2005.01.040Search in Google Scholar
© 2013, Carl Hanser Publisher, Munich