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:
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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: [email protected].
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.
