Swapping species in and out of the basis occurs frequently in geochemical simulations. At the start of the simulation, the modeller swaps things in and out in order to define appropriate initial conditions and constraints. During simulation, the program swaps things in and out in order to let mineral precipitate, remove minerals with zero saturation, and for other numerical reasons. Hence, we need something that can perform these basis swaps.
Design
Take a MinimalGeochmicalDatabase (see #14948) and perform the swap. Bethke describes how to do this. Basically, the inverse of a certain square matrix is applied to the stoichiometries and equilibrium constants and bulk masses.
Impact
Enable basis swaps in geochemistry simulations. I've actually already done this and am just waiting for #14948 and #14911 to be done. Tagging @cpgr
WilkAndy
commented
3 years ago
Reason
Swapping species in and out of the basis occurs frequently in geochemical simulations. At the start of the simulation, the modeller swaps things in and out in order to define appropriate initial conditions and constraints. During simulation, the program swaps things in and out in order to let mineral precipitate, remove minerals with zero saturation, and for other numerical reasons. Hence, we need something that can perform these basis swaps.
Design
Take a MinimalGeochmicalDatabase (see #14948) and perform the swap. Bethke describes how to do this. Basically, the inverse of a certain square matrix is applied to the stoichiometries and equilibrium constants and bulk masses.
Impact
Enable basis swaps in geochemistry simulations. I've actually already done this and am just waiting for #14948 and #14911 to be done. Tagging @cpgr