An updated thermophysicalModels libary of OpenFOAM 6.0. with real-fluid models for reacting flow simulations at high pressure. Readers are referred to documentations provided in documentations directory for the detail implementation and extension guide. They are written for the development in OpenFOAM-6 but they can be referred for the development in other versions.

• Modified Soave-Redlich-Kwong (SRK) model for equation of state [1, 2].
• Peng-Robinson (PR) model for equation of state [3]
• JANAF-based model for real-fluid thermodynamic properties.
• Chung's model (1988) for dynamic viscosity and thermal conductivity [4].
• Mixture averaged model for mass diffusivity of individual species in a mixture in which the binary diffusion coefficients are based on Fuller's model and Takahashi correction at high pressure [5].
• Mixture averaged model for mass diffusivity of individual species in a mixture in which the binary diffusion coefficients are based on Standard Kinetic Theory [6].

The runtime names of thermophysical models need to be specified correctly in the thermoType dictionary and chemistryType dictionary based on the combinations of implemented models available in the libary. For example:

In the constant/thermophysicalProperties file:

thermoType
{
	type            hePsiThermo;                   //(1)
	mixture         SRKchungTakaReactingMixture;   //(2)
	transport       chungTaka;                     //(3)
	thermo          rfJanaf;                       //(4)
	energy          sensibleEnthalpy;              //(7)
	equationOfState soaveRedlichKwong;             //(5)
	specie          rfSpecie;                      //(6)
}

In the constant/chemistryProperties file:

chemistryType
{
	solver   ode;                                  // either ode/EulerImplicit/none;
	method   SRKchungTakaStandard;                 //(8)
}

There are 20 options (combinations) are available for reacting flow simulations in the library as follows:

where abbreviations of model names are:

(1) Psi: hePsiThermo; Rho: heRhoThermo. (2) SRK-C-Ta: SRKchungTakaReactingMixture; SRK-C-Ki: SRKchungKineticReactingMixture; PR-C-Ta: PRchungTakaReactingMixture; PR-C-Ki: PRchungKineticReactingMixture; id-Ki: idKineticReactingMixture. (3) C-Ta: chungTaka; C-Ki: chungKinetic; su-Ki: sutherlandKinetic. (4) rfJ: rfJanaf; J: janaf. (5) SRK: soaveRedlichKwong; PR: Peng; per: perfectGas. (6) rfSp: rfSpecie; sp: specie. (7) sens: sensibleEnthalpy; Int: sensibleInternalEnergy. (8) SRK-C-Ta-Stand: SRKchungTakaStandard; SRK-C-Ki-Stand: SRKchungKineticStandard; PR-C-Ta-Stand: PRchungTakaStandard; PR-C-Ki-Stand: PRchungKineticStandard; id-Ki-Stand: idKineticStandard.

• Since the new library is developed based on OpenFOAM 6.0 in Linux operating systems, the complete installation of OpenFOAM 6.0 framework is required.

• Prepare a directory on your system, e.g., yourDirectory:

    mkdir ~/OpenFOAM/yourDirectory/
    cd ~/OpenFOAM/yourDirectory/	
  

• Download source files using git:

    git clone https://github.com/danhnam11/realFluidThermophysicalModels-6.git
  

• Specify the path of your src directory to an environment variable, LIB_REALFLUID_SRC. For example:

    echo "export LIB_REALFLUID_SRC=~/OpenFOAM/yourDirectory/realFluidThermophysicalModels-6/src/" >> ~/.bashrc
    source ~/.bashrc
  

• To compile the library and applications, go to realFluidThermophysicalModels directory and run the Allwmake script:

    cd ~/OpenFOAM/yourDirectory/realFluidThermophysicalModels-6/
    ./Allwmake
  

• Now the real-fluid based thermophysicalModels library and realFluidReactingFoam solver are ready to use. The library and solver are stored at $FOAM_USER_LIBBIN and $FOAM_USER_APPBIN directory.

• See implementationGuide.pdf file in documentations.
• Applications of interest that adopt thermophysicalModels, combustionModels, compressibleTurbulenceModels libraries should be recompiled with a proper path linking to the new ones to avoid a segmentation fault error since new created object files of those libraries have been replaced to the original ones in OpenFOAM.
• A function returing mass diffusivity has not been implemented yet for rho-based system.
• Readers are referred to our paper for the validation of the new library.

Tutorials for generating thermodynamic and transport properties of a pure species, mixture and for laminar non-premixed counterflow flames of CH4 versus O2/CO2 are available in tutorial directory.

cd ~/OpenFOAM/yourDirectory/realFluidThermophysicalModels-6/tutorials/

Should you find bugs or have suggestions on how to make the code better, please post on cfd-online using following thread: https://www.cfd-online.com/Forums/openfoam-community-contributions/241110-real-gas-model-implementation-thermophysicalmodels-library.html

This package was developed at Clean Combustion and Energy Research Lab., Dept. of Mech. Engineering, Ulsan National Institute of Science and Technology (UNIST), Korea (Prof. C.S. Yoo: https://csyoo.unist.ac.kr/). If you publish results that are obtained using this package, please cite our paper as follows:

• D. N. Nguyen, K. S. Jung, J. W. Shim, C. S. Yoo, Real-fluid thermophysicalModels: An OpenFOAM-based library for reacting flow simulations at high pressure, Computer Physics Communications 273 (2022) 108264. https://doi.org/10.1016/j.cpc.2021.108264

• [1] G. Soave, Equilibrium constants from a modified Redlich-Kwong equation of state, Chem. Eng. Sci. 27 (1972) 1197-1203.
• [2] D. Peng, D. Robinson, New two-equation of state, Ind. Eng. Chem. Fundam. 15(1976) 59-64.
• [3] M. S. Graboski, T. E. Daubert, A modified Soave equation of state for phase equilibrium calculations. 1. Hydrocarbon systems, Ind. Eng. Chem. Process. Des. Dev. 17 (1978) 443-448.
• [4] T. C. Horng, M. Ajlan, L. L. Lee, K. E. Starling, M. Ajlan, Generalized multiparameter correlation for nonpolar and polar fluid transport properties, Ind. Eng. Chem. Res. 27 (1988) 671-679.
• [5] S. Takahashi, S. Takahashi, Preparation of a generalized chart for the diffusion coefficients of gases at high pressures, J. Chem. Eng. Japan 7 (1975) 417-420.
• [6] R. J. Kee, F. M. Rupley, E. Meeks, J. A. Miller, CHEMKIN-III: a fortran chemical kinetics package for the analysis of gas-phase chemical and plasma kinetics, SAND96-8216 (1996).