| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 4720990 | Physics and Chemistry of the Earth, Parts A/B/C | 2014 | 12 Pages |
•New coupled code for reactive transport utilizing a GEM chemical solver.•Newly implemented flux correction scheme to suppress oscillations.•Application example for geochemical evolution of interfaces in partially saturated media.
Reactive transport codes that use a Gibbs Energy Minimization (GEM) to solve chemical equilibria are uncommon. We present a new coupling of the Richards flow module of the Finite Element (FE) based OpenGeoSys code with the GEM based chemical solver GEMS3K. The coupled code is highly parallelized using an overlapping domain decomposition approach in combination with execution of multiple threads that solve chemical equilibria in parallel. FE reactive transport schemes are often affected by spurious concentration oscillations. We effectively suppress these oscillations with a linearized algebraic flux corrected transport (FCT) algorithm. An application example is presented which investigates the evolution of material interfaces in a deep geological repository for nuclear waste. The example uses all features of the new coupled code: flow and multi-component transport in variably saturated media, and a very complex chemical setup which makes extensive use of (non-linear) solid solution formulations for mineral phases.
