In our previous work [1] was described a model of nanoporous carbon produced from SiC. However, that computational model did not produce a clear description of the structure of porous space that can be used later for sorption and other applications (for example, hydrogen storage or sorption and transport of certain molecules in the porous structure).
This work deals with computer modeling of porous space with a well-defined porous structure and with the density of the sample conforming to the experimental value (0.96 g/сm³) [3,4]. The objects of modeling are clusters of nanoporous carbon with characteristic dimensions less than 10 nm and the number of carbon atoms less 20 000, with different pore sizes, b: 0.2 - 2 nm and distances between pore channels d: 0.2- 1.5 nm. The porous space contains parallelepipedic corridors. Cross-sections of pores include square, circle, hexagon, and octagon. Resulted cluster structures were generated and computed by molecular dynamics methods [2] at different temperatures. Specific surface area (SSA) and various geometrical distributions of cluster structure were calculated. For all clusters, hydrogen capacity was computed using the developed geometrical model. Porous space with the optimal porosity fro hydrogen storage was built.
For experimental b and SSA [3,4], the obtained structures were stable at different temperatures. For example, for b = 0.8 nm and SSA = 2000 m²/g, the cluster density without pores was 2.44 g/сm³, with pores - 0.98 g/сm³, open pores share - 0.59. Inner structure of the cluster may be graphite-like with some additional carbon atoms or sp³-bonded clusters with closed pores.

    References

1. V. Kartuzov, O. Kryklia, Math. model. and comput. exp. in material science, 8: (69) (2006).

2. Molecular dynamics program - XMD, http://xmd.sf.net.

3. G. Yushin, Y. Gogotsi, A. Nikitin, in Nanomaterials Handbook, (Ed. Y. Gogotsi) (CRC Press: 2006), p. 237.

4. R. Dash, J. Chimola, G. Yushin et al., Carbon, 44: 2489 (2006).

• Legal notice:
  

  Copyright (c) Pielaszek Research, all rights reserved.
  The above materials, including auxiliary resources, are subject to Publisher's copyright and the Author(s) intellectual rights. Without limiting Author(s) rights under respective Copyright Transfer Agreement, no part of the above documents may be reproduced without the express written permission of Pielaszek Research, the Publisher. Express permission from the Author(s) is required to use the above materials for academic purposes, such as lectures or scientific presentations.
  In every case, proper references including Author(s) name(s) and URL of this webpage: https://science24.com/paper/15731 must be provided.

1. Structure and properties of ceramet composites Hf – HfB: experiment and theory
2. Computer modeling of nanocables structure like SiC@BN