Computer Simulation of Carbonization and Graphitization of Coal

TL;DR

This paper presents computer simulations of coal carbonization and graphitization, introducing a new STEAM technique to analyze volatile removal, impurity effects, and electronic properties of impure graphite.

Contribution

It introduces the STEAM simulation method and provides detailed analysis of impurity effects and electronic properties in carbonization and graphitization processes.

Findings

STEAM effectively simulates volatile removal during carbonization

Nitrogen substitution enhances electronic conduction in impure graphite

Impurities influence the structural and electronic properties of graphite

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 the removal of volatiles and density variations in carbonization residue. The investigation extensively 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, revealing its substitutional integration into the sp$^2$ layered network.