Research

We are dedicated to research in applied thermodynamics and physical properties for industrial applications

Advanced association models

Hydrogen bonds are responsible for a wide range of fascinating behaviour of many polar fluids, especially water. Succesful engineering equations of state such as SAFT and CPA have been developed based on accounting for this concept through the Wertheim TPT1 theory. The models from Hafnium Labs go beyond the simplifying assumptions and account for e.g. rings, dimers, steric hindrance and bond cooperativity.

Electrolyte thermodynamics

What is missing from our current models for electrolyte solutions? Most thermodynamic models are correlative rather than predictive and fail when applied to e.g. other solvents than water or liquid-liquid extraction processes. We are looking into improving the models for electrostatics by accounting for ion hydration, complex formation and ion pairing.

Reliable flash algorithms

The reliability of results from complex thermodynamic models not only depend on the validity of the model itself, but also the robustness of the numerical algorithms employed to solve the equations of equilibrium and the stability analysis scheme employed to identify the phases present at equilibrium. Hafnium Labs is developing new robust flash algorithms for combined chemical and physical equilibrium.

Insights from data science

We use recent advances in data science to develop customizable equations of state that not only reduce modeling errors but provide estimates of uncertainties, which can be used to understand the reliability of a process simulation and e.g. used to plan experiments that could reduce risk.