TY - JOUR
T1 - Comparison of various reactive transport simulators for geological carbon sequestration
AU - Addassi, Mouadh
AU - Omar, Abdirizak
AU - Ghorayeb, Kassem
AU - Hoteit, Hussein
N1 - KAUST Repository Item: Exported on 2021-08-10
Acknowledgements: The authors thank King Abdullah University of Science and Technology (KAUST) for supporting this work. Thanks to USGS, LBNL and CMG for providing the simulators PHREEQC, TOUGHREACT and GEM respectively. Thanks to David Parkhurst and Eric Sonnenthal for their support with PHREEQC and TOUGHREACT respectively.
PY - 2021/8/5
Y1 - 2021/8/5
N2 - The capabilities of reactive transport modeling codes for geological carbon sequestration have improved significantly in the past decade. Comparing different geochemical modeling codes is crucial to identify modeling discrepancies, especially when experimental validation is not feasible. However, it is challenging to consistently get comparable results, as shown in previous studies where batch reaction of CO2 storage using different simulators sometimes resulted in significant discrepancies in their outputs. In this study, we introduce and demonstrate an approach to consistently produce comparable batch-reaction modeling of kinetically controlled CO2-water-rock interactions in PHREEQC, TOUGHREACT, and GEM, which are amongst the most widely used simulators for CO2 sequestration studies. The primary step is to assemble a thermodynamic database in PHREEQC format, with representative fluid properties for CO2-water interaction, and carefully convert it to the format of the other simulators. We use two case studies from the literature to demonstrate our method where good matches between the outputs of all three simulators were achieved, which was not previously attained. Furthermore, limiting the discrepancies in batch-reaction models provides a consistent baseline to study the coupled mechanisms of transport and chemical reaction, which was also successfully demonstrated with a one-dimensional reactive transport model in PHREEQC, GEM and TOUGHREACT.
AB - The capabilities of reactive transport modeling codes for geological carbon sequestration have improved significantly in the past decade. Comparing different geochemical modeling codes is crucial to identify modeling discrepancies, especially when experimental validation is not feasible. However, it is challenging to consistently get comparable results, as shown in previous studies where batch reaction of CO2 storage using different simulators sometimes resulted in significant discrepancies in their outputs. In this study, we introduce and demonstrate an approach to consistently produce comparable batch-reaction modeling of kinetically controlled CO2-water-rock interactions in PHREEQC, TOUGHREACT, and GEM, which are amongst the most widely used simulators for CO2 sequestration studies. The primary step is to assemble a thermodynamic database in PHREEQC format, with representative fluid properties for CO2-water interaction, and carefully convert it to the format of the other simulators. We use two case studies from the literature to demonstrate our method where good matches between the outputs of all three simulators were achieved, which was not previously attained. Furthermore, limiting the discrepancies in batch-reaction models provides a consistent baseline to study the coupled mechanisms of transport and chemical reaction, which was also successfully demonstrated with a one-dimensional reactive transport model in PHREEQC, GEM and TOUGHREACT.
UR - http://hdl.handle.net/10754/670491
UR - https://linkinghub.elsevier.com/retrieve/pii/S1750583621001717
U2 - 10.1016/j.ijggc.2021.103419
DO - 10.1016/j.ijggc.2021.103419
M3 - Article
SN - 1750-5836
VL - 110
SP - 103419
JO - International Journal of Greenhouse Gas Control
JF - International Journal of Greenhouse Gas Control
ER -