v3.0.0

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

2.0.0

This is a bundled release with the THAMES source code and a Qt-based user interface that can be used to create some of the input files and launch the simulation. This version was used in Summer 2023 at the SUBlime graduate short course held at the Delft University of Technology.

Two installers are provided here:

• thames-2.0.0-macos.dmg for Mac OS
• thames-2.0.0-windows-32bit.exe for Windows 10 or Windows 11