Modification of the molecular-mechanics method for realizing the interaction of carbon structures with potassium atoms

A. S. Kolesnikova; K. A. Prihodchenko

doi:10.1117/12.2543695

21 February 2020 Modification of the molecular-mechanics method for realizing the interaction of carbon structures with potassium atoms

A. S. Kolesnikova, K. A. Prihodchenko

Author Affiliations +

Proceedings Volume 11256, Reporters, Markers, Dyes, Nanoparticles, and Molecular Probes for Biomedical Applications XII; 112560L (2020) https://doi.org/10.1117/12.2543695
Event: SPIE BiOS, 2020, San Francisco, California, United States

Abstract

The theoretical molecular-mechanical method using the AIREBO energy potential was modernized to study the mechanical properties of porous carbon nanostructures doped with potassium atoms. The selection of coefficients was carried out by solving a minimax problem based on experimental data of the distances between the potassium and carbon atoms. The choice of this particular method for modifying and studying the mechanical properties of nanostructures is due to the necessity of calculating a large number of atoms with minimal time expenditures and with no loss of calculation accuracy. The study of mechanical properties was carried out depending on the size of the nanopores of the porous carbon nanostructure. The modernization consisted in the selection of weighting coefficients to describe the interaction between potassium and carbon atoms. Physical interaction is described by the Lennard-Jones potential. This modernization was performed to study the mechanical properties of carbon nanostructures of doped potassium atoms.

Citation Download Citation

A. S. Kolesnikova and K. A. Prihodchenko "Modification of the molecular-mechanics method for realizing the interaction of carbon structures with potassium atoms", Proc. SPIE 11256, Reporters, Markers, Dyes, Nanoparticles, and Molecular Probes for Biomedical Applications XII, 112560L (21 February 2020); https://doi.org/10.1117/12.2543695

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