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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

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.


*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.


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

© 2015, Carl Hanser Publisher, Munich