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

ABSTRACT: This article contains data 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.

SUBMITTER: Muniz J

PROVIDER: S-EPMC6454095 | biostudies-literature | 2019 Jun

REPOSITORIES: biostudies-literature

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

Muñiz Jesús J Espinosa-Torres Néstor David ND Guillén-López Alfredo A Longoria Adriana A Cuentas-Gallegos Ana Karina AK Robles Miguel M

Data in brief 20190328

This article contains data 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 <i>in silico</i> 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. ...[more]

PMID: 31008160

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