Correlation between structure and dynamics of CO2 confined in Mg-MOF-74 and the role of inter-crystalline space: A molecular dynamics simulation study

Diffusivity of CO2 in H2O: A Review of Experimental Studies and Molecular Simulations in the Bulk and in Confinement

“…Via MD simulations, the diffusion of confined CO 2 has been investigated as part of various mixtures, such as shale gas, CH 4 , − n -C 4 H 10 , n -C 7 H 16 , n -C 8 H 18 , and ionic liquids. , The diffusivity of pure CO 2 has also been investigated under confinement by different materials, such as MOF, − graphene sheets, zeolites, calcites, , silicalites , and clays . In this review, we focus only on the results related to diffusion of the confined mixture of CO 2 and H 2 O.…”

Structural and Nuclear Magnetic Resonance Relaxation Properties of Shale Condensate within Organic Nanopores via Molecular Dynamics Simulations

“…The characterization of structural, diffusion, and nuclear magnetic resonance (NMR) relaxation properties of unconventional reservoirs has been of great interest to researchers. − However, such characterization is proved to be challenging due to their low porosity and permeability, complex fluid composition, and presence of kerogen. In recent years, computational simulations have become an effective method to investigate the molecular mechanisms that play a central role in the description of the petrophysical properties of fluids confined in nanoporous media. − In particular, molecular simulations have been used to explore the absorption and diffusion of water, methane, hydrocarbons, and binary mixtures in kerogen nanopores. − Sun et al studied the flow of methane through organic nanopores as a function of size of the pore and type of kerogen. Similarly, Cao et al and Tesson and Firoozabadi used molecular dynamics (MD) to describe the adsorption and diffusion behavior of methane within kerogen nanopores.…”