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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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References

Rouquerol, , J. Chem., vol. 66, No.8, p.1742–1756, (1994).Google Scholar
Mandelkern, L. An introduction to Macromolecules.2 nd. ed. (Springer-Verlang. N.Y. 1972) p. 234–237.Google Scholar
Shi, Chao. Master Thesis. Materials Science and Engineering, p. 13–16. (2010).Google Scholar
Pacheco Sánchez, J.H., Zaragoza Rivera, I. P., Bravo Ortega, A.. Morphology toward activating carbon using as activator on six-carbon chains. DFT study of PES. To be published.Google Scholar
Parr., Robert. G. And Yang, Weitao. Density-Funtional Theory of Atoms and Molecules.1 st ed. (Oxford University Press 1989) p. 381–402.Google Scholar
Delley, B., J. Chem. Phys. 92, 508 (1990); J. Chem. Phys. 113, 7756(2000).CrossRefGoogle Scholar
Perdew, J.P., Burke, K., and Ernzerhof, M., Phys. Rev. Lett. 77, 3865 (1996); Phys. Rev. Lett. 78 , 1396(1997).CrossRefGoogle Scholar
Perdew, J.P. and Wang, Y. Phys. Rev. B 45, 13244 (1992),CrossRefGoogle Scholar
Bin Md Noor, Ahmad Allwar and Bin Mohd Nawi, Mohd Asri. J. Physical Science, Vol. 19(2), p. 93–104, (2008).Google Scholar