| Full text | |
| Author(s): |
Polat, H. Mert
;
Coelho, Felipe M.
;
Vlugt, Thijs J. H.
;
Franco, Luis Fernando Mercier
;
Tsimpanogiannis, Ioannis N.
;
Moultos, Othonas A.
Total Authors: 6
|
| Document type: | Journal article |
| Source: | JOURNAL OF CHEMICAL AND ENGINEERING DATA; v. 69, n. 10, p. 34-pg., 2024-03-20. |
| Abstract | |
An in-depth review of the available experimental and molecular simulation studies of CO2 diffusion in H2O, which is a central property in important industrial and environmental processes, such as carbon capture and storage, enhanced oil recovery, and in the food industry is presented. The cases of both bulk and confined systems are covered. The experimental and molecular simulation data gathered are analyzed, and simple and computationally efficient correlations are devised. These correlations are applicable to conditions from 273 K and 0.1 MPa up to 473 K and 45 MPa. The available experimental data for diffusion coefficients of CO2 in brines are also collected, and their dependency on temperature, pressure, and salinity is examined in detail. Other engineering models and correlations reported in literature are also presented. The review of the simulation studies focuses on the force field combinations, the data for diffusivities at low and high pressures, finite-size effects, and the correlations developed based on the Molecular Dynamics data. Regarding the confined systems, we review the main methods to measure and compute the diffusivity of confined CO2 and discuss the main natural and artificial confining media (i.e., smectites, calcites, silica, MOFs, and carbon materials). Detailed discussion is provided regarding the driving force for diffusion of CO2 and H2O under confinement, and on the role of effects such as H2O adsorption on hydrophilic confining media on the diffusivity of CO2. Finally, an outlook of future research paths for advancing the field of CO2 diffusivity in H2O at the bulk phase and in confinement is laid out. (AU) | |
| FAPESP's process: | 20/13300-6 - Molecular dynamics simulations for studying equilibrium properties of confined mixtures |
| Grantee: | Felipe Mourão Coelho |
| Support Opportunities: | Scholarships in Brazil - Doctorate (Direct) |
| FAPESP's process: | 18/02713-8 - Molecular dynamics of confined fluids: equilibrium and transport properties |
| Grantee: | Luís Fernando Mercier Franco |
| Support Opportunities: | Research Grants - Young Investigators Grants |