Geometrical structure data of nanoporous carbon systems obtained from computer simulated pyrolysis

Published: 7 March 2019| Version 1 | DOI: 10.17632/s6vs45j7st.1
Contributors:
Jesús Muñiz,
Néstor Espinosa,
Alfredo Guillén-López,
Adriana Longoria,
Ana Karina Cuentas-Gallegos,
Miguel Robles

Description

This is a data set on nanoporous carbon materials coming from lignocellulosic components. Such data is directly related to the research paper “Insights into the design of carbon electrodes coming from lignocellulosic components pyrolysis with potential application in energy storage devices: A combined in silico and experimental study” [1]. In this work, the geometrical parameters of nanoporous carbon systems were found with Molecular Dynamics (MD) simulations at the ReaxFF level. The tridimensional structures of such carbon systems are given in Cartesian coordinates. They were computed at different heating rates, simulating the conditions observed in pyrolysis processes of Agave angustifolia leaves, which were carried out in a solar furnace. Nanoporous carbon systems are characterized with radial distribution functions (RDF) and ring distribution profiles. [1] J. Muñiz, N.D. Espinosa-Torres, A. Guillén-López, A. Longoria, A.K. Cuentas-Gallegos, M. Robles, Insights into the design of carbon electrodes coming from lignocellulosic components pyrolysis with potential application in energy storage devices: A combined in silico and experimental study, J. Anal. App. Pyr. (2018) in press (https://doi.org/10.1016/j.jaap.2019.01.018.

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Steps to reproduce

Use the given script to generate the corresponding graphs by using GNUPLOT software