Licensed Unlicensed Requires Authentication Published by De Gruyter January 7, 2016

Influence Prediction of Alkylamines Upon Electrical Percolation of AOT-based Microemulsions Using Artificial Neural Networks

Vorhersage des Einflusses von Alkylaminen auf die elektrische Perkolation AOT-basierter Mikroemulsionen mittels künstlicher neuronaler Netzwerke
Iago Antonio Montoya, Oscar Adrían Moldes, Antonio Cid, Gonzalo Astray, Juan Francisco Gálvez and Juan Carlos Mejuto
From the journal Tenside Surfactants Detergents
https://doi.org/10.3139/113.110399

Abstract

Simulations for the electrical percolation of AOT/iC8/H2O w/o microemulsions added with alkylamines have been carried out by means of multilayer perceptron. Five variables have been elected as inputs: amine concentration, molecular weight, log P, hydrocarbon chain length (as number of carbons), and pKa. As a result, a neural model consisting in five input neurons, two middle layers (with fifteen and ten neurons respectively) and one output neuron was chosen because of its better performance, with a RMSE of 0.54 °C for the prediction set, with R2 = 0.9976.

Kurzfassung

Es wurde die elektrische Perkolation von AOT/iC8/H2O w/o-Mikroemulsionen mit Alkyaminen, mittels eines Mehrlagenperzeptrons simuliert. Fünf Größen wurden als Inputvariablen ausgewählt: Aminkonzentration, Molekulargewicht, log P, Länge der Kohlenwasserstoffkette (= Anzahl der Kohlenstoffatome) und pKa. Die Simulation lieferte ein neuronales Netz mit einer besseren Leistung, das aus fünf Eingangsneuronen, zwei Mittellagen mit fünfzehn bzw. zehn Neuronen und einem Ausgangsneuron besteht. Die RMSE des Vorhersage-Sets beträgt 0,54 °C und R2 = 0,9976.

Key words: Microemulsions; AOT; isooctane; Percolation; Conductivity; Additive; Alkylamine; Simulation; Prediction; Artificial Neural Networks; multilayer perceptron
Stichwörter: Mikroemulsionen; AOT; Isooctan; Perkolation; Leitfähigkeit; Additive; Alkylamine; Simulation; Vorhersage; künstliche neuronale Netze; Mehrlagenperzeptron
*Correspondence address, Prof. Dr. Juan C. Mejuto, Department of Physical Chemistry, Faculty of Sciences, University of Vigo, Ourense, Spain. E-Mail:

Juan Carlos Mejuto actually is Full Professor in the Physical Chemistry Department of University of Vigo at Ourense Campus. He is the head of the Colloids group at Ourense Campus. His research interest comprises (i) physical organic and physical inorganic chemistry, (ii) reactivity mechanisms in homogeneous and micro heterogeneous media, (iii) stability of self-assembly aggregates and (iv) supramolecular chemistry.

Oscar Adrian Moldes take his PhD at University of Vigo. His research interest is focused in properties of self-assembly colloid aggregates and its applications in biotechnology and biomedicine.

Antonio Cid take his PhD at University of Vigo, actually he has got a Post-Doctoral Position at New University of Lisbon. His research interest is focused in properties of self-assembly colloid aggregates and its applications in biotechnology.

Gonzalo Astray take his PhD at University of Vigo, actually he has got a Post-Doctor- al Position at Ohio University (USA). His research interest is focused in the applications of Artificial Neural Networks to chemical and biological problems.

Iago Antonio Montoya is a PhD student in the Faculty of Science at Ourense (University of Vigo)

Juan Francisco Galvez is Professor in the Informatics Engineering School at Ourense (University of Vigo). His research interest is focused in big data.

References

1. Moulik, S. P. and Paul, B. K.: Structure, dynamics and transport properties of microemulsions, Advances in Colloid and Interface Science78 (1998)) 99–195. 10.1016/S0001-8686(98)00063-3Search in Google Scholar

2. Chatterjee, S., Mitra, R. K., Paul, B. K. and Bhattacharya, S. C.: Interface of AOT/Brij mixed reverse micellar systems: Conductometric and spectrophotometric investigations, Journal of Colloid and Interface Science298 (2006)) 935–941. 10.1016/j.jcis.2005.12.061Search in Google Scholar

3. Naouli, N., Rosano, H. L. and Kanouni, M.: A Model of microemulsion formation and percolation: Experimental validation, Journal of Dispersion Science and Technology32 (2011)) 359–364. 10.1080/01932691003662365Search in Google Scholar

4. Cid, A., Gómez-Díaz, D., Mejuto, J. C. and Navaza, J. M.: Viscosity and percolative phenomena in AOT based microemulsions, Tenside, Surfactants, Detergents48 (2011)) 165–169. 10.3139/113.110119Search in Google Scholar

5. Jada, A., Lang, J. and Zana, R.: J. Phys. Chem.93 (1989)) 10–12. 10.1021/j100338a004Search in Google Scholar

6. Jada, A., Lang, J., Zana, R., Makhloufi, R., Hirech, E. and Candau, S. J.: J Phys. Chem.94 (1990)) 387–395. 10.1021/j100364a066Search in Google Scholar

7. Lang, J., Mascolo, G., Zana, R. and Luisi, P. L.: J. Phys. Chem.94 (1990)) 3069–3074. 10.1021/j100370a060Search in Google Scholar

8. Mathew, C., Patanjali, P. K., Nabi, A. and Maitra, A.: Colloids Surf.30 (1988)) 253–263. 10.1016/0166-6622(88)80210-5Search in Google Scholar

9. Mitra, R. K. and Paul, B. K.: Effect of Temperature and Salt on the Phase Behavior of Nonionic-Ionic Microemulsions with Fish-Tail Diagram, J. Colloid Interface Science291 (2005)) 550–229. 10.1016/j.jcis.2005.05.048Search in Google Scholar

10. Paul, B. K. and Mitra, R. K.: Percolation Phenomenon in Mixed Reverse Micelles: The Effect of Additives, J. Colloid Interface Science295 (2006)) 230–242. 10.1016/j.jcis.2005.07.072Search in Google Scholar

11. De, M., Bhattacharya, S. C., Panda, A. K. and Moulik, S. P.: Physicochemistry of Mixed Systems of Water/AOT (Surfactant)/Alkanol (Cosurfactant)/Cycloalkanone (Oil): A Detailed Study of Phase Behavior, Salt Effect and Conductance Properties, Mrinmoy, J. Dispersion Sci. Tech.30 (2009)) 277–288. 10.1080/01932690802537323Search in Google Scholar

12. Fanun, M.: Formulation and characterization of microemulsions based on mixed nonionic surfactants and peppermint oil, Journal of Colloid and Interface Science343 (2010)) 496–503. 10.1016/j.jcis.2009.12.008Search in Google Scholar

13. García-Río, L., Leis, J. R., Mejuto, J. C. and Pena, M. E.: Effects of Additives on the Internal Dynamics and Properties of Water/AOT/Isooctane Microemulsions, Langmuir10 (1994)) 1676–1683. 10.1021/la00018a013Search in Google Scholar

14. García-Río, L., Hervés, P., Leis, J. R. and Mejuto, J. C.: Influence of crown-ethers and macrocyclic kryptands upon the percolation phenomena in AOT Isooctane/H2O microemulsions, Langmuir13 (1997)) 6083–6088. 10.1021/la970297nSearch in Google Scholar

15. Dasilva-Carvalhal, J., García-Río, L., Gómez-Díaz, D., Mejuto, J. C. and Rodríguez-Dafonte, P.: Influence of Crown Ethers on the Electric Percolation of AOT/Isooctane/Water (w/o) Microemulsions, Langmuir19 (2003)) 5975–5983. 10.1021/la026857mSearch in Google Scholar

16. Dasilva-Carbalhal, J., Garcia-Rio, L., Gomez-Diaz, D., Mejuto, J. C. and Perez-Lorenzo, M.: Influence of glymes upon percolative phenomena in AOT-based microemulsions, J. Colloid Interface Sci.292 (2005)) 591–594. 10.1016/j.jcis.2005.06.003Search in Google Scholar

17. García-Río, L., Mejuto, J. C., Pérez-Lorenzo, M., Rodríguez-Álvarez, A. and Rodríguez-Dafonte, P.: Influence of Anionic Surfactants on the Electric Percolation of AOT/Isooctane/Water Microemulsions, Langmuir21 (2005)) 6259–6264. 10.1021/la0501987Search in Google Scholar

18. Arias-Barros, S. I., Cid, A., García-Río, L., Mejuto, J. C. and Morales, J.: Colloid and Polymer Science288 (2010)) 217–221. 10.1007/s00396-009-2122-0. 10.1007/s00396-009-2122-0Search in Google Scholar

19. Eicke, H. F., Bercovec, M. and Das-Gupta, B.: Conductivity of water-in-oil microemulsions: a quantitative charge fluctuation model, J. Phys. Chem.93 (1989)) 314–317. 10.1021/j100338a062Search in Google Scholar

20. Paul, S., Bisal, S. and Moulik, S. P.: Physicochemical studies on microemulsions: test of the theories of percolation, J. Phy. Chem-US.96 (1992)) 896–901. 10.1021/j100181a067Search in Google Scholar

21. Hattori, Y., Ushiki, H., Engl, W., Courbin, L. and Panizza, P.: Electrical percolation in the presence of attractive interactions: an effective medium lattice approach applied to microemulsion systems, Physica A353 (2005)) 29–27. 10.1016/j.physa.2005.01.040Search in Google Scholar

22. Jeirani, Z., Jan, B. M., Ali, B. S., Noor, I. M., Hwa, S. C. and Sphanuchart, W.: Ind. Eng. Chem. Res.51 (2012)) 10147–10155. 10.1021/ie300107jSearch in Google Scholar

23. Cid, A., Astray, G., Manso, J. A., Mejuto, J. C. and Moldes, O. A.: Tenside Surfactants Detergents48 (2011)) 477–483. 10.3139/113.110155Search in Google Scholar

24. Motoya, I. A., Astray, G., Cid, A., Manso, J. A., Moldes, O. A. and Mejuto, J. C.: Tenside Surfactants Detergents49 (2012)) 316–320. 10.3139/113.110197Search in Google Scholar

25. Moldes, O. A., Astray, G., Cid, A., Iglesias-Otero, M. A., Morales, J. and Mejuto, J.C.: Tenside Surfactants Detergents50 (2013)) 360–368. 10.3139/113.110268Search in Google Scholar

26. Moldes, O. A., Cid, A., Astray, G. and Mejuto, J. C.: Tenside Surf. Det.51 (2014)) 533–540. 10.3139/113.110340Search in Google Scholar

27. Moldes, O. A., Cid, A., Montoya, I. A. and Mejuto, J. C.: Tenside Surfactants and Detergents52 (2015)) in press. 10.3139/113.110374Search in Google Scholar

28. Dasilva-Carvalhal, J., Fernández-Gándara, D., García-Río, L. and Mejuto, J. C.: Influence of aza crown ethers on the electric percolation of AOT/isooctane/water (w/o) microemulsions, J. Colloid Interface Sci.301 (2006)) 637–643. 10.1016/j.jcis.2006.05.050Search in Google Scholar

29. Cid-Samamed, A., García-Río, L., Fernández-Gandara, D., Mejuto, J. C., Morales, J. and Pérez-Lorenzo, M.: J, Influence of n-alkyl acids on the percolative phenomena in AOT-based microemulsions, Journal of colloid and interface science318 (2008)) 525–529. 10.1016/j.jcis.2007.11.001Search in Google Scholar

30. Hait, S. K., Moulik, S. P. and Palepu, R.: Refined Method of Assessment of Parameters of Micellization of Surfactants and Percolation of W/O Microemulsions, Langmuir18 (2002)) 2471–2476. 10.1021/la0110794Search in Google Scholar

31. García-Río, L., Hervés, P., Mejuto, J. C., Pérez-Juste, J. and Rodríguez-Dafonte, P.: Journal of Colloid and Interface Science225 (2000)) 259–264. 10.1006/jcis.2000.6771Search in Google Scholar

32. Álvarez, E., García-Río, L., Mejuto, J. C. and Navaza, J. M.: J. Chem. Eng. Data43 (1998)) 433–435. 10.1021/je970232mSearch in Google Scholar

33. Álvarez, E., García-Río, L., Mejuto, J. C., Navaza, J. M., Pérez-Juste, J. and Rodríguez-Dafonte, P.: J. Chem. Eng. Data44 (1999)) 1286–1290. 10.1021/je990108ySearch in Google Scholar

34. Álvarez, E., García-Río, L., Mejuto, J. C. and Navaza, J. M.: J. Chem. Eng. Data44 (1999)) 484–487. 10.1021/je980129cSearch in Google Scholar

35. Junquera, E., Ortega, F. and Aicart, E.: Langmuir19 (2003)) 4923–4932. 10.1021/la034214gSearch in Google Scholar

36. García-Río, L., Hervés, P., Leis, J. R., Mejuto, J. C. and Rodríguez-Dafonte, P.: J. Phys. Org. Chem.17 (2004)) 1067–1072. 10.1002/poc.827Search in Google Scholar

37. García-Río, L., Mejuto, J. C., Pérez-Lorenzo, M. and Rodríguez-Dafonte, P.: Prog. React. Kin. Mechan.31 (2006)) 129–138. 10.3184/146867806X197115Search in Google Scholar

38. Astray, G., Cid, A., Manso, J. A., Mejuto, J. C., Moldes, O. A., Morales, J. and QuintásJ.: J. Solution Chem. Journal of Solution Chemistry40 (2011)) 2072–2081. 10.1007/s10953-011-9775-2Search in Google Scholar

39. Cid-Samamed, A., García-Río, L., Fernández-Gándara, D., Mejuto, J. C., Morales, J. and Pérez-Lorenzo, M.: Journal of Colloid and Interface Science318 (2008)) 525–529. 10.1016/j.jcis.2007.11.001Search in Google Scholar

Received: 2015-06-22
Accepted: 2015-08-14
Published Online: 2016-01-07
Published in Print: 2015-11-16

© 2015, Carl Hanser Publisher, Munich

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Tenside Surfactants Detergents
Tenside Surfactants Detergents
Volume 52 Issue 6

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