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Licensed Unlicensed Requires Authentication Published by De Gruyter April 5, 2013

Influence Prediction of Small Organic Molecules (Ureas and Thioureas) Upon Electrical Percolation of AOT-Based Microemulsions Using Artificial Neural Networks

Vorhersage des Einflusses von kleinen organischen Molekülen (Harnstoff und Thioharnstoff) auf die elektrische Percolation von Mikroemulsionen auf AOT-Basis mittels künstlicher neuronaler Netzwerke
Iago Antonio Montoya, Gonzalo Astray, Antonio Cid, José Antonio Manso, Oscar Adrían Moldes and Juan Carlos Mejuto

Abstract

In order to predict percolation temperature of AOT-Based microemulsions (AOT/iC8/H2O w/o microemulsions) in the presence of small organic molecules (ureas and thioureas), different Artificial Neural Network architectures (ANN) have been carried out using a Perceptron Multilayer Artificial Neural Network with three entrance variables (W = value of the microemulsion, additive concentration, logP value). Best ANN architecture consists in three input neurons, one middle layer (with two neurons) and one output neuron. Correlation values were R = 0.9251 for the training set and R = 0.9719 for the prediction set.

Kurzfassung

Um die Percolationstemperatur von Mikroemulsionen ((AOT/iC8/H2O w/o-Mikroemulsionen) auf AOT-Basis in Gegenwart kleiner organischer Moleküle (Harnstoff- und Thioharnstoffmoleküle) vorhersagen zu können, wurden verschiedene künstliche neuronale Netzwerkarchitekturen (ANN) ausgeführt. Es wurde ein künstliches Perzeptron-Mehrschicht-Netzwerk mit drei Eintrittsvariablen (W = Wert für die Mikroemulsion, Konzentration der Additive, logP-Wert) eingesetzt. Das beste ANN besteht aus drei Eintrittsneutronen, einer Mittellage (mit zwei Neuronen) und einem Austrittsneuron. Die Korrelationswerte waren R = 0,9251 für das Trainingsset und R = 0,9719 für das Vorhersage (Prediciton)-set.


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 microheterogeneous media, (iii) stability of self-assembly aggregates and (iv) supramolecular chemistry.

Antonio Cid take his PhD at University of Vigo, actually he has got a Post-Doctoral Position at Vigo University. His research interest comprises (i) stability of self-assembly aggregates and (ii) supramolecular chemistry.

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

José Antonio Manso take his PhD at University of Salamanca, actually he has got a Post-Doctoral Position at Vigo University. His research interest comprises (i) physical organic and physical inorganic chemistry and (ii) reactivity mechanisms in homogenoeus and microheterogeneous media.

Oscar Adrían Moldes is a PhD student at Colloid Chemistry Group at the Faculty of Sciences at Ourense (University of Vigo)

Iago Antonio Montoya is a PhD student at Colloid Chemistry Group at the Faculty of Sciences at Ourense (University of Vigo)


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Received: 2012-01-30
Revised: 2012-03-30
Published Online: 2013-04-05
Published in Print: 2012-07-01

© 2012, Carl Hanser Publisher, Munich

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