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Licensed Unlicensed Requires Authentication Published by De Gruyter April 11, 2013

Artificial Intelligence for Electrical Percolation of AOT-based Microemulsions Prediction

Künstliche Intelligenz für die Vorhersage der elektrischen Perkolation von AOT-basierten Mikroemulsionen
A. Cid, G. Astray, J. A. Manso, J. C. Mejuto and O. A. Moldes

Abstract

Different Artificial Neural Network architectures have been assayed to predict percolation temperature of AOT/i-C8/H2O microemulsions. A Perceptron Multilayer Artificial Neural Network with five entrance variables (W value of the microemulsions, additive concentration, molecular weight of the additive, atomic radii and ionic radii of the salt components) was used. Best ANN architecture was formed by five input neurons, two middle layers (with eleven and seven neurons respectively) and one output neuron. Root Mean Square Errors (RMSEs) are 0.18°C (R = 0.9994) for the training set and 0.64°C (R = 0.9789) for the prediction set.

Kurzfassung

Verschiedene künstliche neuronale Netzwerke (ANN) wurden geprüft, um die Percolationstemperatur von AOT/i-C8/H2O-Mikroemulsionen vorherzusagen. Ein mehrschichtiges Perceptron-ANN mit fünf Eingangsvariablen (der W-Wert der Mikroemulsionen, die Konzentration und das Molekulargewicht des Additivs, die Atomradien und die Ionenradien der Salzkomponenten) wurde eingesetzt. Das beste ANN wurde gebildet aus fünf Eingangsneuronen, drei Zwischenlagen (mit elf bzw. sieben Neuronen) und einem Ausgangsneuron. Die mittleren quadratischen Fehler (RMSEs) sind 0,018°C (R = 0,9994) für den Trainingstest und 0,64°C (R = 0,9789) für den Vorhersagetest.


Prof. Dr. Juan C. Mejuto, CITI, Tecnopole, University of Vigo, San Cibrao das Viñas, 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 Vigo University in 2010, actually he has got a Post-doctoral position at Vigo University. His research interest comprises (i) stabylity of self.assembly aggregates and (ii) supramolecular chemistry.

Gonzalo Astray take his PhD at Vigo University in 2011, actually he has got a Post-doctoral position at Vigo University. His research interest is focused in the application of artificial neural networks to chemical problems.

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

Oscar Adrian Moldes is a PhD student at Colloid Chemistry in the Faculty of Sciences at Ourense (University of Vigo).


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Received: 2011-05-05
Published Online: 2013-04-11
Published in Print: 2011-11-01

© 2011, Carl Hanser Publisher, Munich

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