Published September 16, 2021 | Version v1
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Nanoporous carbon structures of different densities generated through GAP molecular dynamics

  • 1. Aalto University

Description

These nanoporous (NP) carbon atomic structures, in extendend XYZ format, have been generated using a melt-graphitization-quench molecular dynamics (MD) protocol using a Gaussian interatomic potential (GAP) for amorphous carbon [1]. Simulation details and characterization of structural and mechanical properties will follow shortly in a scientific paper.

References

[1] M.A. Caro. GAP interatomic potential for amorphous carbon (2.0) [Data set]. Zenodo, 10.5281/zenodo.5243184 (2021).

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Additional details

Funding

Next-generation interatomic potentials to simulate new cellulose-based materials (NEXTCELL) 330488
Academy of Finland
Towards accurate computational experimentation (COMPEX): machine-learning-driven simulation of nanocarbon synthesis 321713
Academy of Finland