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Computer Simulation of Carbonization and Graphitization of Coal

Autor: Ugwumadu, C., Olson III, R., Smith, N. L., Nepal, K., Al-Majali, Y., Trembly, J., Drabold, D. A.

This study describes computer simulations of carbonization and graphite formation, including the effects of hydrogen, nitrogen, oxygen, and sulfur. We introduce a novel technique to simulate carbonization, "Simulation of Thermal Emission of Atoms and

Externí odkaz: http://arxiv.org/abs/2308.16091

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Formation of amorphous carbon multi-walled nanotubes from random initial configurations

Autor: Ugwumadu, C., Thapa, R., Al-Majali, Y., Trembly, J., Drabold, D. A.

Amorphous carbon nanotubes (a-CNT) with up to four walls and sizes ranging from 200 to 3200 atoms have been simulated, starting from initial random configurations and using the Gaussian Approximation Potential [Phys. Rev. B 95, 094203 (2017)]. The im

Externí odkaz: http://arxiv.org/abs/2210.05045

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Simulation of multi-shell fullerenes using Machine-Learning Gaussian Approximation Potential

Autor: Ugwumadu, C., Nepal, K., Thapa, R., Lee, Y. G., Majali, Y. Al, Trembly, J., Drabold, D. A.

Multi-shell fullerenes "buckyonions" were simulated, starting from initially random configurations, using a density-functional-theory (DFT)-trained machine-learning carbon potential within the Gaussian Approximation Potential (ML-GAP) Framework [Volk

Externí odkaz: http://arxiv.org/abs/2208.06462

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