ENKI business: Progress in integrating Computational Thermodynamics and Geodynamics

The consistent integration of computational thermodynamics and geodynamics is essential for exploring and understanding a wide range of processes from high-PT magma dynamics in the convecting mantle to low-PT reactive alteration of the brittle crust. Nevertheless, considerable challenges remain for coupling thermodynamics and fluid-solid mechanics within computationally tractable and insightful models. Here we report on recent efforts of the ENKI project to develop a flexible computational framework for generating efficient and reproducible thermodynamic models that can be used for a range of workflows that include development and calibration of new thermodynamic models from experimental data (with uncertainties), Equilibrium calculations for phase diagrams and integration into large scale geodynamic models of reactive transport

Key components of this framework include: a hierarchical options system for describing and storing custom thermodynamic models and parameters; the use of symbolic python for the construction of thermodynamic potentials and all relevant derivatives and automatic code-generation of optimized C and C++ libraries (plus python bindings) from these description files. Once generated, these core libraries can be incorporated in higher level software for a range of thermodynamic and geodynamic modeling activities. Here we will emphasize integration of these libraries into a consistent disequilibrium reactive flow formulation for magma dynamics using the open-source modeling software TerraFERMA .