Introduction
Bimonthly, started in 1957
Administrator
Shanxi Provincial Education Department
Sponsor
Taiyuan University of Technology
Publisher
Ed. Office of Journal of TYUT
Editor-in-Chief
SUN Hongbin
ISSN: 1007-9432
CN: 14-1220/N
Administrator
Shanxi Provincial Education Department
Sponsor
Taiyuan University of Technology
Publisher
Ed. Office of Journal of TYUT
Editor-in-Chief
SUN Hongbin
ISSN: 1007-9432
CN: 14-1220/N
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Molecular Simulation of C2H6 ,CH4 Competitive Adsorption on Kaolinite Surface
DOI:
10.16355/j.cnki.issn1007-9432tyut.2019.03.006
Received:
Accepted:
| Corresponding author | Institute | |
| KANG Tianhe | Key Laboratory of Insitu Property lmproving Mining of Ministry of Education， Taiyuan University of Technology |
abstract:
In order to elucidate the competitive adsorption mechanism of CH 4 and C 2H 6 in kaolinite, the adsorption capacity, adsorption heat and interaction energy of C 2H 6/CH 4 single-component gas and mixed gas on kaolinite surface were calculated by Monte-Carlo method, and the distribution of adsorption density was also analyzed. The simulation results show that the adsorption quantity of C 2H 6/CH 4 single component gas in kaolinite first increased and then tended to balance, in accordance with the Langmuir model. The adsorption heat of both C 2H 6 and CH 4 was less than 42 kJ/mol, indicating that the adsorption of C 2H 6 and CH 4 in kaolinite belonged to physical adsorption. The interaction between kaolinite and C 2H 6 was greater than that between kaolinite and CH 4, indicating that kaolinite and C 2H 6 have stronger interactions. The results reveal the adsorption characteristics of kaolinite for CH 4/C 2H 6 mixed gas and provides a theoretical basis for clarifying the occurance mechanism of C 2H 6 and CH 4 in clay minerals.
Keywords:
kaolinite;C2H6;CH4;competitive adsorption;molecular simulation