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.

Domain decomposition method (DDM) has been widely employed for the numerical analysis of large-scale problems due to its applicability to parallel computing. DDM divides the modeling domain into a set of subdomains and obtains the entire solution iteratively until the values of each subdomain which are shared with other subdomains, such as boundary values, are converged. Therefore, in general, DDM is a memory-efficient iterative algorithm with inherent parallelism on the geometric level. APro, the process-based total system performance assessment model, aims for simulating the radionuclide transport considering coupled multi-physics phenomena occurring in large-scale geological disposal system, which are inevitably accompanied by huge memory burden. Therefore, DDM is applicable for the large-scale problem of APro and its performance in parallel computing needs to be examined. The DDM solvers provided by COMSOL which constitute APro can be classified into two methods. One is the overlapping Schwarz method that each subdomain overlaps its neighboring domains and the other is the Schur complement method that subdomains are non-overlapping and separated by boundary domains. For the Schwarz method, the additive, hybrid, multiplicative and symmetric methods can be selected according to the solution update scheme. And for the Schur method, the additive and multiplicative ordering options can be chosen for solving Schur complement system. In this study, the calculation efficiency of the DDM solvers in COMSOL and the applicability to the cluster environment were examined. In aspect of efficiency, the memory requirements with different number of subdomains and calculation schemes were compared in a single node. Then, the memory requirements with increasing number of disposal tunnels and deposition holes were investigated in multiple nodes. As a result, on the cluster environment, with the help of distributed memory architecture which enables efficient memory usage, the applicability of DDM solvers to the large-scale problem of APro was confirmed.

FEM 수치해석을 위한 사면체격자 생성을 위해서는 물체의 볼륨정보를 표현할 수 있는 Boundary Representation (B-Rep) 모델이 필요하다. 공학분야에서는 파라메트릭 솔리드 모델링(Parametric Solid Modeling) 방법을 사용하여 BRep 모델을 정의한다. 반면 지질모델링은 메쉬 기반의 불연속(discrete) 모델링 방법을 사용하는데 이를 지질솔리드모델 (Sealed Geological Model)이라 부르며 지층, 단층, 관입암, 모델 경계면과 같은 지질학적 인터페이스들을 이용해 지질 도메인을 정의한다. 공학분야의 파라메트릭 모델링과 불연속 모델링 방식의 자료구조의 차이로 인해 불연속 B-Rep 모 델은 공학분야에서 사용하는 다양한 오픈소스, 상용 메쉬제작 소프트웨어와 쉽게 호환되지 않는다. 이 논문에서는 공학 용 메쉬 제작 소프트웨어와의 호환성을 가지도록 지질솔리드모델을 대표적인 오픈소스인 Gmsh와 상용 FEM 해석 소 프트웨어인 COMSOL로 변환하는 프로그램을 제작하였다. 지질모델링 소프트웨어를 통해 제작한 복잡한 지질구조모델 을 사용자 편의성을 갖춘 다수의 상용 소프트웨어서 쉽게 활용할 수 있어 지열, 암석역학 등 다양한 지구과학 시뮬레 이션 연구에 도움이 될 것으로 생각된다.

COMSOL 소프트웨어 프로그램을 이용하여 중공사형 분리막 모듈 내 용액의 속도 및 압력 분포를 포함한 유동현상을 규명하였으며 투과유속에 따른 농도분극을 수치해석하였다. 모듈의 길이, 충전율, 회수율 및 투과 유속 그리고 입구의 위치를 하단부 혹은 측면부로 변화시키면서 계산하였다. 이상의 운전변수 중 모듈의 길이가 압력 강하에 가장 큰 영향을 미침을 확인하였으며 중공사형 모듈 내의 농도분극은 입출구의 위치에 따라서 변화함을 알 수 있었다.