Geometry Optimization as Molecular Modeling on Activating Carbon with Polypirrole. (5th July 2016)

• Record Type: Journal Article
• Authors: Esquivel Aguilar, Y.C.; Pacheco Sánchez, J.H.
• Editors: Lecona, José Alberto Olivares; Valverde, Gerardo Cedillo; Castro, María del Pilar Carreón; Bremser, Wolfgang
• Is Part Of: MRS proceedings. Volume 1819(2016)
• Publication Date: 2016-07-05
• Subjects: Simulation, -- Polymer, -- Chemical reaction; Electrical engineering -- Congresses; Physics -- Congresses; Materials -- Research -- Congresses; Materials science -- Congresses; 620.11
• DOI: 10.1557/opl.2016.72
• Languages: English
• ISSNs: 0272-9172

Abstract

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.