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Pyrolysis-of-Coal
PublicThis repository contains the paper "Molecular insights into bituminous coals pyrolysis: A combined study using spectroscopyic techniques, thermogravimetric-mass spectrometry and ReaxFF molecular dynamics simulations" using ReaxFF MD simulations to study coal pyrolysis products and chemical bond breakage documents and codes.- This repository contains the thermodynamic equilibrium calculation scripts and raw data used in the paper "Thermodynamic Insights and Equilibrium Phase Diagrams of Carbon Deposition and Carburization on Iron Surfaces in the C-H-O System".