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Issue title: III Congress of Theoretical and Computational Physical Chemistry, 2–4 December 2010, Altos de Pipe, Caracas, Venezuela
Guest editors: Humberto Soscunxy, Fernando Ruettez and Anibal Sierraltaz
Article type: Research Article
Authors: Villegas-Febres, Juan C.; * | Rousse-Romero, Roberto
Affiliations: Grupo de Quimicofísica de Fluidos y Fenómenos Interfaciales (QUIFFIS), Departamento de Química, Facultad de Ciencias, Universidad de Los Andes, Mérida, Venezuela | [x] Centro Tecnológico, Instituto Venezolano de Investigaciones Científicas, IVIC, Caracas, Venezuela | [y] Departamento de Química, Facultad Experimental de Ciencias, La Universidad del Zulia LUZ, Maracaibo, Venezuela | [z] Centro de Química, Instituto Venezolano de Investigaciones Científicas, IVIC, Caracas, Venezuela
Correspondence: [*] Corresponding author: Juan C. Villegas-Febres, Grupo de Quimicofísica de Fluidos y Fenómenos Interfaciales (QUIFFIS), Departamento de Química, Facultad de Ciencias, Universidad de Los Andes, Mérida 5101, Venezuela. Tel.: +58 274 2402110; Fax: +58 274 2401388; E-mail: juancv@ula.ve.
Abstract: A cellular automata model of polyelectrolytes is studied using NetLogo, a multi-agent modelling environment based on the Java virtual machine. NetLogo allows easy construction of cellular automata models, is free to use and has a detailed documentation and examples library. In order to illustrate the working principles of NetLogo, we study polyelectrolyte conformations in a liquid salt solution using the so called cluster entropy (SC) as an order parameter. Our results predict the correct evolution of polyelectrolyte conformations, from collapsed clustered structures, at low charge/high salt concentration conditions, to elongated chains, at high charge/low salt concentration, as had been reported in the literature. In both of these situations the cluster entropy is approximately zero (SC≈0). In intermediate charge and salt concentration conditions the well-known pearl necklace structure is observed, in this case the values of SC reach a maximum. The use of NetLogo modelling environment along the cluster entropy concept, permits quick and objective descriptions of the spatial properties of polyelectrolytes.
Keywords: Cellular automata, polyelectrolytes, NetLogo, multi-agent systems, entropy
DOI: 10.3233/JCM-2012-0415
Journal: Journal of Computational Methods in Sciences and Engineering, vol. 12, no. 4-6, pp. 283-292, 2012
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