The molecular simulations that are used to identify energetically favorable adsorption regions, thereby testing the molecular exchange of CH4 by CO4 has been demonstrated. Both CH4 and CO2 are predominantly stored in the micropores of the coal matrix, which appear as 'isolated' locations. Molecular dynamics (integration of the equations of motion) was performed using Hyperchem to simulate coal interactions with CO2 and/or CH4 within a periodic box. The most favorable adsorption regions on the coal were determined using simulations with a single guest molecule interrogating 11 200 grid cells within the periodic simulation cell. The heat of adsorption can be computed from simulations with one molecule and the host in theory. The preferential CO2 adsorption over CH4 in certain coals can be explained by adsorption in pores on atomic scales.
All Science Journal Classification (ASJC) codes
- Chemical Engineering(all)
- Fuel Technology
- Energy Engineering and Power Technology