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Diffusion coefficients of CO 2 –SO 2 –water and CO 2 –N 2 –water systems and their impact on the CO 2 sequestration process: Molecular dynamics and dissolution process simulations
Author(s) -
Omrani Sina,
Mahmoodpour Saeed,
Rostami Behzad,
Salehi Sedeh Mehdi,
Sass Ingo
Publication year - 2021
Publication title -
greenhouse gases: science and technology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.45
H-Index - 32
ISSN - 2152-3878
DOI - 10.1002/ghg.2078
Subject(s) - dissolution , diffusion , impurity , thermodynamics , flue gas , effective diffusion coefficient , aquifer , flux (metallurgy) , carbon sequestration , materials science , environmental science , chemistry , groundwater , carbon dioxide , geology , physics , geotechnical engineering , medicine , organic chemistry , radiology , magnetic resonance imaging , metallurgy
The high cost of the CO 2 sequestration in saline aquifers is a barrier to the implementation of them. However, a large portion of the cost is invested to purify and transport the CO 2 from the flue gas stream of the emission sources. Therefore, the possibility of injecting impure CO 2 will reduce the costs strongly. The diffusion coefficient is an important factor that plays a significant role in different aspects of the process. In spite of its importance, it is got less attention due to complex experimental procedures and low range of temperature and pressure applicability in the experimental conditions. To shed light on the effects of the impurity on the diffusion coefficient of CO 2 ‐water systems, two types of impurities (SO 2 and N 2 ) in two levels are considered in this study through the molecular dynamics simulation approach. Simulations are done on a wide range of pressure and temperature conditions to cover a wide range of operational conditions for CO 2 sequestration projects. The outcomes of these simulations were used in the direct numerical simulations to analyze the effect of the diffusion coefficient matrix changes on the CO 2 dissolution process such as dissolution flux, the motion and shape of convective fingers, and their patterns. Results indicate that impurity has a great impact on the diffusion coefficient, and consequently on the CO 2 dissolution behavior. We hope that reported results will pave the way for future studies regarding impure CO 2 sequestration in saline aquifers. © 2021 Society of Chemical Industry and John Wiley & Sons, Ltd.