Materials Seminar: Computational thermodynamics using the DWPM mixture model


Seminar on the computational thermodynamics software developed at the IAM and it’s applications.


“Materials Seminar: Computational thermodynamics using the DWPM mixture model”


Computational thermodynamics using Python allows for quick model evaluation and implementation for use in simulation, control and design of chemical processes. In this talk we briefly overview the state of the DWPM simulation software library as well as provide a usage tutorial using the recommended APIs. In particular, we will review (i) the current features of the software and a brief comparison to available commercial packages, (ii) the current gaps and general issues and finally (iii) the envisioned future and maintainability of the software. The tutorial will discuss how to do (a) data handling and adding new chemical systems, (b) the parameter optimisation and simulation of these systems, and (c) how to seamlessly add new thermodynamic models to the software.


The presentation slides can be downloaded here.