Formation mechanism of methane during coal evolution:A density functional theory study

The formation mechanism of methane （CH4） during coal evolution has been investigated by density functional theory （DFT） of quantum chemistry. Thermogenic gas, which is generated during the thermal evolution of medium rank coal, is the main source of coalbed methane （CBM）. Ethylbenzene （A） and 6,7-dimethyl-5,6,7,8-tetrahydro-1-hydroxynaphthalene （B） have been used as model compounds to study the pyrolysis mechanism of highly volatile bituminous coal （R）, according to the similarity of bond orders and bond lengths. All possible paths are designed for each model. It can be concluded that the activation energies for H-assisted paths are lower than others in the process of methane formation; an H radical attacking on β-C to yield CH4 is the dominant path for the formation of CH4 from highly volatile bituminous coal. In addition, the calculated results also reveal that the positions on which H radical attacks and to which intramolecular H migrates have effects on methyl cleavage.

Pore size distribution of high volatile bituminous coal of the southern Junggar Basin: a full-scale characterization applying multiple methods

Studying on the pore size distribution of coal is vital for determining reasonable coalbed methane development strategies.The coalbed methane project is in progress in the southern Junggar Basin of northwestern China,where high volatile bituminous coal is reserved.In this study,with the purpose of accurately characterizing the full-scale pore size distribution of the high volatile bituminous coal of the southern Junggar Basin,two grouped coal samples were applied for mercury intrusion porosimetry,low-temperature nitrogen adsorption,low-field nuclear magnetic resonance,rate-controlled mercury penetration,scanning electron microscopy,and nano-CT measurements.A comprehensive pore size distribution was proposed by combining the corrected mercury intrusion porosimetry data and low-temperature nitrogen adsorption data.The relationship between transverse relaxation time(T2,ms)and the pore diameter was determined by comparing the T2 spectrum with the comprehensive pore size distribution.The macro-pore and throat size distributions derived from nano-CT and rate-controlled mercury penetration were distinguishingly analyzed.The results showed that:1)comprehensive pore size distribution analysis can be regarded as an accurate method to characterize the pore size distribution of high volatile bituminous coal;2)for the high volatile bituminous coal of the southern Junggar Basin,the meso-pore volume was the greatest,followed by the transition pore volume or macro-pore volume,and the micro-pore volume was the lowest;3)the relationship between T2 and the pore diameter varied for different samples,even for samples with close maturities;4)the throat size distribution derived from nano-CT was close to that derived from rate-controlled mercury penetration,while the macro-pore size distributions derived from those two methods were very different.This work can deepen the knowledge of the pore size distribution characterization techniques of coal and provide new insight for accurate pore size distribution characterization of high volatile bituminous coal.