ReactMiCP, a new reactive transport simulator was developed based on the semismooth speciation solver SpecMiCP. Its main feature is a sequential iterative operator splitting algorithm where macroscopic model parameters are explicitly included in the formulation. Its correctness, robustness, and efficiency are tested against the MoMaS benchmark and two sets of cement paste lab experiments. We show that a robust speciation solver is a key requirement for good performance of the reactive transport simulator. We also demonstrate that a sequential iterative solver should be preferred over non-iterative solvers when using operator splitting. The flexibility and the speed of the simulator are used to test the influence of the database, the initial condition, and the diffusion coefficient model for the cement paste simulations.
All Science Journal Classification (ASJC) codes
- Computer Science Applications
- Computers in Earth Sciences
- Computational Mathematics
- Computational Theory and Mathematics
- Reactive transport