Articles written in Bulletin of Materials Science

    • Molecular simulation study of CO$_2$ adsorption in carbon slit pores at high temperature and pressure conditions


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      This work contributes to the estimation of new and complementary density data for carbon dioxide (CO$_2$) confined in carbon slit pores at different conditions. Grand canonical Monte Carlo (GCMC) simulations were employed topredict the CO$_2$ adsorption capacities in carbon slit pores of height 20, 31.6, 63.2, 94.85 and 126.5 Å at 673.15 and 873.15 K over a pressure range of 500–4000 kPa, which corresponds to steam reforming of methane process. The bulk densities of CO$_2$ at these temperature and pressure conditions have been estimated via isothermal–isobaric ensemble MC simulations using the Elementary Physical Model. The predicted density shows an excellent agreement with the experimental data. The adsorption capacities of CO$_2$ in all the aforementioned pores at 673.15 and 873.15 K over the pressure range of500–4000 kPa have also been estimated in the presence of wall–fluid interactions, in addition to the fluid–fluid interactions. The study on the thermodynamic phase behaviour of confined CO$_2$ in the presence of wall–fluid interactions showed the existence of vapour–liquid equilibria at high temperature and pressure conditions.

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