Research on pyrolysis mechanisms has attracted significant attention as they can efficiently
assist in coal resource utilization. Although experimental techniques have significant …

Between 1942 and 2010 there were> 134 proposed molecular level representations
(models) of coal. While they spanned the rank range, bituminous representations are the …

The chemical–structural properties of four South African bituminous coals were investigated
using wide angle X-ray diffraction–carbon fraction analysis (WAXRD–CFA), attenuated total …

Spontaneous combustion of the lone-term water soaked coal has been frequently taken
place during air drying after water discharge, however the reason for the easier …

Organic chemical reactions cause the temperature rising during coal oxidation; however,
because of the complex structure of coal, it is difficult to analyze and characterize the …

Coal or biomass chars are complex carbonaceous materials that are important energy
sources for electricity production. Reactive molecular dynamics simulations are a useful tool …

Molecular simulations based on reactive force-fields (ReaxFF) have been applied as a
powerful tool for exploring the dynamics evolution of complex carbonaceous materials. A …

A quantitative understanding of methane (CH 4) adsorption on dry and moist coal and the
mechanism of coal swelling is vital for successful coal bed methane (CBM) projects. CH 4 …

Exploitation of coalbed methane (CBM) has dual advantages of not only providing
alternative clean-energy but also effectively reducing the proneness for gas outbursts. CBM …

In this study, the first GPU-enabled ReaxFF MD program with significantly improved
performance, surpassing CPU implementations, was employed to explore the initial …