Citation: WANG Qing, LI Chu-an, PAN Shuo, JIANG Jia-qi. A molecular simulation study on the adsorption of CH₄ and CO₂ on the mineral substances in oil shale[J]. Journal of Fuel Chemistry and Technology, ;2017, 45(11): 1310-1316. shu

A molecular simulation study on the adsorption of CH₄ and CO₂ on the mineral substances in oil shale

Engineering Research Centre of Ministry of Education for Comprehensive Utilization of Oil Shale, Northeast Dianli University, Jilin 132012, China

Corresponding author: WANG Qing, rlx888@126.com
Received Date: 7 June 2017
Revised Date: 2 August 2017

Fund Project: the National Natural Science Foundation of China 51276034the National Natural Science Foundation of China 51676032the Program for Changjiang Scholars and Innovative Research Team in University IRF17R19The project was supported by the National Natural Science Foundation of China (51676032, 51276034) and the Program for Changjiang Scholars and Innovative Research Team in University(IRF17R19)

Figures(4)

The models of montmorillonite, kaolinite, calcite and gypsum as the mineral substances in oil shale were built by using Materials Studio 2017 software; the adsorption of CH₄ and CO₂ on these mineral substances was then simulated by the GCMC and MD method. The results illustrated that the adsorption capacity of CH₄ and CO₂ on four mineral substances under the same temperature and pressure follows the order of montmorillonite > kaolinite > gypsum > calcite. The adsorption of single component CH₄ and CO₂ is in accordance with the Langmuir isotherm and the adsorption heats for both CH₄ and CO₂ on four mineral models all are less than 42 kJ/mol, suggesting that the adsorption belongs to physical category. With the increase of temperature, both the adsorption capacity and adsorption heat are reduced; there is a positive correlation between the adsorption heat and adsorption capacity for the CH₄ and CO₂ molecules.
- oil shale,
- mineral,
- molecular simulation,
- adsorption,
- CH₄,
- CO₂
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A molecular simulation study on the adsorption of CH₄ and CO₂ on the mineral substances in oil shale