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

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.

本数据集收录了源自木质纤维素成分的纳米多孔碳材料。此类数据与科研论文《基于木质纤维素成分热解设计的碳电极研究：结合计算机模拟与实验研究之见解》（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]直接相关。在该研究中，通过在ReaxFF水平下的分子动力学（MD）模拟，确定了纳米多孔碳系统的几何参数。这些碳系统的三维结构以笛卡尔坐标系给出。它们在不同的加热速率下进行计算，以模拟在太阳能炉中进行的龙舌兰叶热解过程中的条件。纳米多孔碳系统通过径向分布函数（RDF）和环分布轮廓进行表征。'}