聚吡咯活性炭的几何优化分子模拟

MRS Proceedings Pub Date : 2016-01-01 DOI:10.1557/OPL.2016.72

Y. Aguilar, J. Sánchez

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引用次数: 0

摘要

通过分子模拟研究了以聚吡咯为活化剂活化碳的方法。几何优化有助于观察聚合物对碳的影响，从而估计碳的孔径。在第一个近似中，孔径相对于BET (Brunauer, P. Emmett y . E. Teller)等温线实验数据约为30%。

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Geometry Optimization as Molecular Modeling on Activating Carbon with Polypirrole

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.

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MRS Proceedings

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