1. Molecular simulation of self-diffusion of CH4, H2O and CO2 in coal macromolecule
- Author
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Jiang XU, Qian CHEN, and Juyun LI
- Subjects
recovery rate of coalbed methane ,ch4/co2/h2o ,coal macromolecule ,self-diffusion ,molecular structure energy ,activation energy ,Mining engineering. Metallurgy ,TN1-997 - Abstract
In this paper, the self-diffusion coefficients (SDC) of CH4/CO2/H2O in coal molecules under different ensemble conditions and the effects of temperature and pressure are calculated by grand canonical Monte Carlo and molecular dynamics (MD) methods. Results indicated that the self-diffusion coefficients of CH4 and CO2 gradually increase with the increasing temperature under the NPT ensemble. The SDC of H2O increases undulatory and it is higher than that of CH4 and CO2 at each temperature, where the diffusion activation energy followed the order of \begin{document}$E({{\mathrm{H}}_2{\mathrm{O}}})
- Published
- 2024
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