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AuthorCarchini, Giuliano
AuthorAl-Marri, Mohammed J.
AuthorHussein, Ibnelwaleed
AuthorShawabkeh, Reyad
AuthorMahmoud, Mohamed
AuthorAparicio, Santiago
Available date2023-02-02T04:34:11Z
Publication Date2022
Publication NameCanadian Journal of Chemical Engineering
AbstractThe effect of temperature and pressure on the adsorption of CO2 and CH4 gases on calcite (104) has been studied by means of classical molecular dynamics. The results show that carbon dioxide greatly improves methane desorption in the 323-373 K range, even at low CO2 concentrations. However, this effect is less pronounced for very high temperatures (423 K), where most of the methane is desorbed and CO2 tends to desorb in large quantities. Radial distribution function (RDF) analysis reveals two distinct peaks for CO2 (0.36 and 0.47 nm) and two for methane (0.87 and 0.57 nm) and the intensities of these peaks tend to decrease with increasing temperature. Such peaks are always clearly visible for CO2, while the methane profile gets very broad already for mild conditions of temperature and CO2 concentration. These results highlight how the CO2 geometry of adsorption is well defined and characterized by strong interaction, while methane adsorption is quite loose and depicts a very dynamic picture. Focusing on the effect of pressure, RDF peaks intensities increase, although this effect is limited to the 1-5 MPa range. Moreover, the high CO2 presence further decreases the effect of pressure on methane adsorption. In fact, from pure methane to 20/80 CO2/CH4, methane adsorption increases linearly with pressure. For gas mixtures with a CO2 concentration higher than 40%, higher pressure has less impact on methane adsorption. Overall, the results obtained yield important details to tune the gas composition and conditions for efficient and enhanced natural gas recovery and sequestration of CO2. 2021 Canadian Society for Chemical Engineering.
SponsorThe authors would like to acknowledge the support of the Qatar National Research Fund (a member of Qatar Foundation) through Grant # NPRP10-0125-170235. The findings achieved herein are solely the responsibility of the authors. The authors would like to thank Texas A&M University in Qatar for the use of their computational resources.
PublisherJohn Wiley and Sons Inc
carbon dioxide
molecular dynamics
TitleMolecular dynamics of CH4/CO2 on calcite for enhancing gas recovery
Issue Number11
Volume Number100

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