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Effect of strain on gas adsorption in tight gas carbonates: A DFT study

Version 2 2023-10-11, 09:17
Version 1 2023-09-28, 13:25
journal contribution
revised on 2023-10-11, 09:16 and posted on 2023-10-11, 09:17 authored by Elkhansa Elbashier, Ibnelwaleed Hussein, Giuliano Carchini, Ahmad Sakhaee Pour, Golibjon R. Berdiyorov

The geometrical properties of the reservoir rocks are usually affected by natural thermodynamics or environmental changes. These factors may modify the distribution and the amount of gas in place in the reservoir. To address these properties, we conduct density functional theory calculations to study the effect of strain on the adsorption of natural gas components, such as CH4, CO2, C2H6, and N2 in tight-gas carbonate reservoirs, which are represented by calcite (104). The simulation results show that, regardless of the strain value (-3% to 3%), all considered gas species are physiosorbed on the surface of a carbonate reservoir with the largest the adsorption energy, (Eads) for CO2 molecules. In addition to their weak interaction with the surface, CH4 molecules show no particular trend in terms of adsorption for the considered values of the applied strain. The effect of strain becomes more pronounced in the case of CO2 and C2H6 molecules. For example, depending on the concentration of the molecules, the Eads per molecule can be increased by more than 25% by applying tensile strain. These findings can be useful for determining the estimated ultimate recovery in carbonaceous tight gas reservoirs by quantifying the geomechanical effects on the adsorbed gas.

Other Information

Published in: Computational Materials Science
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Open Access funding provided by the Qatar National Library



  • English



Publication Year

  • 2021

License statement

This Item is licensed under the Creative Commons Attribution 4.0 International License

Institution affiliated with

  • Qatar University
  • College of Engineering - QU
  • Gas Processing Center - QU
  • Hamad Bin Khalifa University
  • Qatar Environment and Energy Research Institute - HBKU