Three-dimensionally ordered mesoporous (3DOm) carbon is produced by negative templating of spherical silica nanoparticles . The final product represents a periodic nanostructure with spherical pores interconnected by openings. These materials are promising for application in separation and purification processes as adsorbents, and for natural gas storage of methane in the form of hydrates . However, the process of storing methane in the confined spaces and the influence of pore structure and morphology on hydrate formation are unclear. Moreover, it is not entirely transparent how the pore morphology affects the behavior of even simple fluids, such as nitrogen and argon, adsorbed in these pores.
For our simulations of argon adsorption in the model 3DOm structure, we employed the grand canonical ensemble Monte Carlo (GCMC) method. Initially, we applied the full spherical solid-fluid interaction potential . Then, for more precise modeling, we transformed our structure by removing two, four and six windows and applying periodic boundary conditions. Such representation aided us to build isotherms, which describe the experimental isotherms more rigorously than a spherically symmetric potential or a sphere with one opening . Therefore, the described model is valuable for interpretation of experimental data of argon adsorption and has a potential to serve as a kernel for pore size distribution calculations.
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