Computer simulation of carbonization and graphitization of coal

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

doi:10.1088/1361-6528/ad1058

Title: Computer simulation of carbonization and graphitization of coal

Journal Article · 14 December 2023 · Nanotechnology

DOI: https://doi.org/10.1088/1361-6528/ad1058 · OSTI ID:2242568

; Olson III, R.; Smith, N. L.;

; Al-Majali, Y.; Trembly, J.;

Abstract 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 Molecules (STEAM)’, designed to elucidate volatile outgassing and density variations in the intermediate material during carbonization. The investigation analyzes the functional groups that endure through high-temperature carbonization and examines the graphitization processes in carbon-rich materials containing non-carbon impurity elements. The physical, vibrational, and electronic attributes of impure amorphous graphite are analyzed, and the impact of nitrogen on electronic conduction is investigated.

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Sponsoring Organization:: USDOE

Grant/Contract Number:: NONE; FE0032143

OSTI ID:: 2242568

Alternate ID(s):: OSTI ID: 2222998

Journal Information:: Nanotechnology, Journal Name: Nanotechnology Journal Issue: 9 Vol. 35; ISSN 0957-4484

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United Kingdom

Language:: English

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