Paper Title:
Molecular Simulation of Ion-Transport inside Chitosan Membranes
  Abstract

We have presented general ideas to develop a theoretical methodology, based on Molecular simulation and Einstein equation aimed to describe the mechanism and behavior of chitosan-membrane ion conductivity and to obtain its magnitude for different ionic species. Atomistic molecular modelling has been utilized to construct an ionic-conducting polymer electrolyte system consisting of poly(chitosan), H O 2 molecules, and + H O 3 , − OH , 2− 4 SO ions, inside of the simulation cell. The COMPASS force field was used. The simulation allows describing the mechanism of ionic conductivity along the polymer matrix. The theoretical results obtained are compared with previously-reported experimental data for chitosan membranes. The present methodology can be considered as a first step towards understanding these complex problems of technological interest.

  Info
Periodical
Edited by
P. VINCENZINI and V. BUSCAGLIA
Pages
188-198
DOI
10.4028/www.scientific.net/AST.46.188
Citation
E. López-Chàvez, M. Solorza-Guzmàn, F. de Landa Castillo-Alvarado, "Molecular Simulation of Ion-Transport inside Chitosan Membranes", Advances in Science and Technology, Vol. 46, pp. 188-198, 2006
Online since
October 2006
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