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Nanoporous carbon structures of different densities generated through GAP molecular dynamics

Research datakeyboard_double_arrow_right Dataset 16 Sep 2021Publisher:ZenodoFunded by:AKA | Next-generation interatom..., AKA | Towards accurate computat...

Authors: Wang, Yanzhou; Caro, Miguel A.;

doi: 10.5281/zenodo.5512594 , 10.5281/zenodo.5512595

Nanoporous carbon structures of different densities generated through GAP molecular dynamics

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Abstract

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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Aalto University
Finland

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AKA| Next-generation interatomic potentials to simulate new cellulose-based materials (NEXTCELL), AKA| Towards accurate computational experimentation (COMPEX): machine-learning-driven simulation of nanocarbon synthesis