This is a major new release with the following features:
- C++ code modifications to improve speed by up to 15 times with no loss of accuracy
- User can specify initial or fixed conditions on the composition of the electrolyte solution or the gas phase
- Thermodynamic databases have been extended to include more minerals, silica fume, and fly ash glass phase analogs
- Affinity of one phase with respect to another is now specified in terms of thermodynamic contact angles
- New models for dissolution kinetics now include
- Original Parrot & Killoh model for cement clinker phases
- Standard classical dissolution kinetic model for minerals as a function of saturation index
- Dissolution kinetics for pozzolanic components, which has additional dependence on pH
- Better handling of GEM convergence problems using modified timesteps; avoids mass balance errors
- Modified xml input format to put most important parts of microstructure phase definition near the top of the definition
- Default phase colors now hard-coded so you only need to define them in xml file if you want them customized or if you are adding a new phase that THAMES doesn't know
In addition, a new 3D visualization tool is included to convert THAMES output snapshots to an xyz file that can be rendered with Ovito.
The Qt-based user interface (UI) from Release 2.0.0 will not work with this version. We have not yet produced a UI that is compatible with this release.
Full Changelog: v2.6.2...v3.0.0