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Thermopack

Thermopack

Thermopack is a flexible workbench for thermodynamic properties of fluids. It provides an interface to a range of different equations of state, mixing rules, and utilities for computing dependent thermodynamic properties.

Knowledge of thermodynamic properties of fluids is essential in order to optimize design and operation of processing equipment used in the energy sector. Thermopack provides robust and accurate modeling of equilibrium and non-equilibrium properties of fluids, as well as mixtures of fluids, electrolytes, solids and hydrates. Advanced and accurate laboratory measurements are used to support model development. Numerical solvers are available for the most common thermodynamic operations (e.g., flashes, saturation lines, and critical points). The main applications of Thermopack has been for CCS, natural gas, refrigeration agents and hydrogen purposes.

Phase diagram
Phase diagram for CO2-rich composition of CO2, N2, H2 and H2O using the Soave-Redlich-Kwong (SRK) equation of state. The component fraction of H2O is varied, while the relative compositions of the remaining components are 0.98, 0.01 and 0.01 for CO2, N2 and H2, respectively. (Ice and hydrates are not considered for this plot.)

Current usage of Thermopack:

  • Thermodynamic model development: (a) SAFT EOS model development supported by NVT and Gibbs Ensemble Monte Carlo methods, as well as molecular dynamics (MD) simulations; (b) Implementation, testing and benchmarking of existing models
  • CFD simulations: Multi-phase energy-volume flashes have been developed to enable direct calculation of thermodynamic properties during simulation (see the CO2 Dynamics software)
  • Thermodynamic model regression and comparison to experimental data (an example is given in the figure below)
  • Steady-state simulations and optimization. In particular, modelling and design optimization of complex heat exchangers
  • Experimental planning
  • Visualization of thermodynamic spaces and processes

For further reading, see Thermodynamics.

Example of phase equilibrium in the H2O-CO2 system for the 288K isotherm. The plot shows the phase compositions of the water-rich phase, and the CO2 rich phases at different pressures. The best experimental fit for the SRK (Soave-Redlich-Kwong) and CPA (Cubic-Plus-Association) model are plotted.
Example of phase equilibrium in the H2O-CO2 system for the 288K isotherm. The plot shows the phase compositions of the water-rich phase, and the CO2 rich phases at different pressures. The best experimental fit for the SRK (Soave-Redlich-Kwong) and CPA (Cubic-Plus-Association) model are plotted.
Research Scientist