Molecular simulation study on CO<sub>2</sub> sequestration and shale gas displacement in the quartz-calcite composite system.

Moreover, as the water level increases, the diffusion coefficients of CO 2 , CH 4 and C 2 H 6 all show a decreasing trend, because more and more water molecules occupy the nanopores, resulting in a reduction of the diffusion space of CO 2 , CH 4 and C 2 H 6 , and the diffusion trend is blocked, and the diffusion coefficient decreases. 3.4 Adsorption of CO 2 , CH 4 , C 2 H 6 , and H 2 O by the DFT viewpoint In order to deeply explore the microscopic mechanism of the influence of H 2 O on the adsorption of CO 2 , CH 4 and C 2 H 6 in quartz–calcite nanopores, the E ads values of H 2 O, CO 2 , CH 4 and C 2 H 6 on the surfaces of quartz and calcite are respectively calculated.

also in 47,180 other papers