Molecular simulation study of CO 2 adsorption in carbon slit pores at high temperature and pressure conditions
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Ó Indian Academy of Sciences Sadhana(0123456789().,-volV)F T3](0123456789().,-volV)
Molecular simulation study of CO2 adsorption in carbon slit pores at high temperature and pressure conditions NITHIN B KUMMAMURU1, ANGAN SENGUPTA2,* and SRIKANTA DINDA1 1
Department of Chemical Engineering, Birla Institute of Technology and Science Pilani, Hyderabad Campus, Secunderabad 500 078, India 2 Department of Chemical Engineering, Indian Institute of Technology, Jodhpur 342 037, India *Author for correspondence ([email protected]) MS received 3 April 2020; accepted 22 June 2020 Abstract. This work contributes to the estimation of new and complementary density data for carbon dioxide (CO2) confined in carbon slit pores at different conditions. Grand canonical Monte Carlo (GCMC) simulations were employed to ˚ at 673.15 and 873.15 predict the CO2 adsorption capacities in carbon slit pores of height 20, 31.6, 63.2, 94.85 and 126.5 A K over a pressure range of 500–4000 kPa, which corresponds to steam reforming of methane process. The bulk densities of CO2 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 CO2 in all the aforementioned pores at 673.15 and 873.15 K over the pressure range of 500–4000 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 CO2 in the presence of wall–fluid interactions showed the existence of vapour–liquid equilibria at high temperature and pressure conditions. Keywords.
1.
Carbon dioxide adsorption; slit pores; GCMC simulations; high temperatures; structural property.
Introduction
Global climatic change is an important issue for the environment nowadays. Carbon dioxide (CO2), a significant anthropogenic greenhouse gas, is considered to be a substantial contributor to global warming because of its emission levels via the burning of fossil fuels [1]. Although the accumulation of CO2 in the atmosphere can be gradually cut down by using other energy storage media like hydrogen, there is a growing realization that the petroleum economy will continue for the next few decades, which will ultimately ascend the CO2 levels in the atmosphere. Carbon capture and storage (CCS) technology, which is aimed to mitigate CO2 emissions from the atmosphere, have been developed and tested intensely since 1970s [2]. Several new and state-of-the-art technologies are being developed to capture CO2 from stationary point sources; such as steel plants, natural gas-fired and coal-fired power plants, and oil refineries [3]. CCS has projected various promising methods and technologies such as absorption, adsorption, membrane separation and cryogenic distillation to capture CO2 from flue gases [4]. The chemical absorption process using aqueous alkanol-amine solutions is the most pertinent
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