APro, a modularized process-based total system performance assessment framework, was developed at the Korea Atomic Energy Research Institute (KAERI) to simulate radionuclide transport considering coupled thermal-hydraulic-mechanicalchemical processes occurring in a geological disposal system. For reactive transport simulation considering geochemical reactions, COMSOL and PHREEQC are coupled with MATLAB in APro using an operator splitting scheme. Conventionally, coupling is performed within a MATLAB interface so that COMSOL stops the calculation to deliver the solution to PHREEQC and restarts to continue the simulation after receiving the solution from PHREEQC at every time step. This is inefficient when the solution is frequently interchanged because restarting the simulation in COMSOL requires an unnecessary setup process. To overcome this issue, a coupling scheme that calls PHREEQC inside COMSOL was developed. In this technique, PHREEQC is called through the “MATLAB function” feature, and PHREEQC results are updated using the COMSOL “Pointwise Constraint” feature. For the one-dimensional advection-reaction-dispersion problem, the proposed coupling technique was verified by comparison with the conventional coupling technique, and it improved the computation time for all test cases. Specifically, the more frequent the link between COMSOL and PHREEQC, the more pronounced was the performance improvement using the proposed technique.

The analysis of uranium migration is crucial for the accurate safety assessment of high-level radioactive waste (HLW) repository. Previous studies showed that the migration of the uranium can be affected by various physical and chemical processes, such as groundwater flow, heat transfer, sorption/ desorption and, precipitation/dissolution. Therefore, a coupled Thermal-Hydrological-Chemical (THC) model is required to accurately simulate the uranium migration near the HLW repository. In this study, COMSOL-PHREEQC coupled model was used to simulate the uranium migration. In the model, groundwater flow, heat transfer, and non-reactive solute transport were calculated by COMSOL, and geo-chemical reaction was calculated by PHREEQC. Sorption was primarily considered as geo-chemical reaction in the model, using the concept of two-site protolysis nonelctrostatic surface complexation and cation exchange (2 SP NE SC/CE). A modified operator splitting method was used to couple the results of COMSOL and PHREEQC. Three benchmarks were done to assess the accuracy of the model: 1) 1D transport and cation exchange model, 2) cesium transport in the column experiment done by Steefel et al. (2002), and 3) the batch sorption experiment done by Fernandes et al. (2012), and Bradbury and Baeyens (2009). Three benchmark results showed reliable matching with results from the previous studies. After the validation, uranium 1D transport simulation on arbitrary porewater condition was conducted. From the results, the evolution of the uranium front with sequentially saturating sites was observed. Due to the limitation of operator splitting method, time step effect was observed, which caused the uranium to sorbed at further sites then it should. For further study, 3 main tasks were proposed. First, precipitation/ dissolution will be added to the reaction part. Second, multiphase flow will be considered instead of single phase Darcy flow. Last, the effect of redox potential will be considered.