**Penetration and Displacement Behavior of N-2 in Porous Interlayer
Structures Containing Water/Salt Component by Molecular Dynamics
Simulation**

ZB Jiang and LQ Sima and LS Qi and XG Wang and J Wang and ZP Leng and TP Zhao, MOLECULES, 26, 5168 (2021).

DOI: 10.3390/molecules26175168

The penetration and displacement behavior of N-2 molecules in porous interlayer structures containing a water/salt component with porosities of 4.29%, 4.73%, 5.17%, 7.22%, and 11.38% were explored using molecular dynamics simulations. The results demonstrated that the large porosity of the interlayer structures effectively enhanced the permeation and diffusion characteristics of N-2. The water and salt in the interlayer structures were displaced during the injection of N-2 in the porosity sequence of 4.29% < 4.73% < 5.17% < 7.22% < 11.38%. The high permeance of 7.12 x 10(-6) indicated that the interlayer structures with a porosity of 11.38% have better movability. The strong interaction of approximately 15 kcal/mol between N-2 and H2O had a positive effect on the diffusion of N-2 and the displacement of H2O before it reached a stable equilibrium state. The distribution of N-2 in porous interlayer structures and the relationship between the logarithm of permeability and breakthrough pressure were presented. This work highlighted the effects of porosity on the permeability and diffusion of N-2/H2O in the interlayer, thus providing theoretical guidance for the development of petroleum resources.

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