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Geometry Optimization as Molecular Modeling on Activating Carbon with Polypirrole

Published online by Cambridge University Press:  05 July 2016

Y.C. Esquivel Aguilar  and
J.H. Pacheco Sánchez
Y.C. Esquivel Aguilar
Affiliation:
División de Estudios de Posgrado e Investigación, Instituto Tecnológico de Toluca, Metepec 52149, México
J.H. Pacheco Sánchez
Affiliation:
División de Estudios de Posgrado e Investigación, Instituto Tecnológico de Toluca, Metepec 52149, México
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Abstract

Activation of carbon using polypyrrole as activating agent is searched through Molecular Modeling. The Geometry Optimizations carried out helped to observe carbon effect when is attacked by a polymer in order to give an estimation of the pore size diameter of carbon. In this first approximation pore size diameters is about 30 % with respect to BET (Brunauer, P. Emmett y E. Teller) isotherms experimental data.

Keywords

SimulationPolymerChemical reaction
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1819: Symposium 4D – New Trends in Polymer Chemistry and Characterization , 2016 , imrc2015s4d-p016
Copyright
Copyright © Materials Research Society 2016 

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