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Implementation of Peng-Robinson EoS (Revised) #1047

Merged
merged 66 commits into from
Jul 21, 2021
Merged

Implementation of Peng-Robinson EoS (Revised) #1047

merged 66 commits into from
Jul 21, 2021

Commits on Jul 21, 2021

  1. Implementation of Peng-Robinson equation of state 

    Co-authored-by: Steven DeCaluwe <[email protected]>
Co-authored-by: Ray Speth <[email protected]>
    @decaluwe @speth @gkogekar
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  2. Abstracting thermo calcs from PengRobinson and RedlichKwong up to Mix… 

    …tureFugacityTP

Co-authored-by: Ray Speth <[email protected]>
Co-authored-by: Gandhali Kogekar <[email protected]>
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  3. Abstracting cubic solver to MixtureFugacityTP thermo class. 

    Co-authored-by: Gandhali Kogekar <[email protected]>
    @decaluwe @gkogekar
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  4. Fixing location of critProperties.xml referenced in thermo/PengRobins… 

    …on.h
    @decaluwe @gkogekar
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  5. Adding ThermoFromYAML:PengRobinson_CO2 test 

    - Creates CO2-PR phase in test/data/thermo-models.yaml
- Creates `PengRobinson_CO2` test in test/thermo/thermoFromYAML.cpp
- Fixes minor capitalization typo in PengRobinson:calculateAlpha
    @decaluwe @gkogekar
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  6. Remove unnecessary overrides in MixtureFugacityTP and children

    @speth @gkogekar
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  7. Testing critical property lookup for PengRobinson. 

    Deletes CO2 interaction parameters from co2_PR_example.yaml, such that
phase construction in PengRobinson_Test.cpp covers the cirtical property
lookup capabilities in PengRobinson::getCoeff. Note that this required
changing some of the regression test expected values, as the critical
properties don't correspond perfectly with the interaction parameters
previously stored in co2_PR_exmple.yaml.
    @decaluwe @gkogekar
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  8. Adding cubic solver test

    @decaluwe @gkogekar
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  9. Make Peng-Robinson constructible by ThermoFactory

    @speth @gkogekar
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  10. Changing 'bad' to 'poorly' in MixtureFugacity TP error message

    @decaluwe @gkogekar
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  11. Adding following tests to PengRobinson_Test.cpp to verify that 

    1. g = h- T*s
2. cp = dH/dT at constant pressure using Finite difference method
3. molar enthalpy = \sum x_k h_k
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  12. Fixing indexing error in PengRobinson:d2aAlpha_dT2

    @decaluwe @gkogekar
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  13. Cleaning up thermo/PengRobinson 

    -Temperature input not needed in PengRobinson:calculateAB
-Unused variable RT in PengRobinson_Test/totalEnthalpy
-Replacing duplicative code with call to calcualteAB
    @decaluwe @gkogekar
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  14. Rename Nichols cubic solve methods as 'solveCubic'

    @decaluwe @gkogekar
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  15. Removing dependancy of EoS specific omega_a, omega_b parameters from … 

    …solveCubic

function in MixtureFugacityTP class.
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  16. Cleaning up the redundant code, correcting indentations and tabs

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  17. Removed redundant calculations using a 2D array aAlpha_coeff_vec

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  18. Redefined species specific internal functions as protected instead of… 

    … public.
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  19. Removing a_coeff_vec to avoid duplication and using m_a_vec_Curr inst… 

    …ead everywhere.
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  20. Update documentation of PengRobinson/MixtureFugacityTP 

    Co-authored-by: Ray Speth <[email protected]>
    @speth @gkogekar
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  21. Modifying comments and correcting typos

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  22. Modified Peng-Robinson to test file to read phase from 

    thermo-models.yaml
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  23. Modifying the explaination for solveCubic function to be more clear and 

    explicit.
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  24. Changed the function name 'pressureDerivatives' to 

    'calculatePressureDerivatives'
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  25. Moved 'calculateAlpha' inside the 'setSpeciesCoeff' function

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  26. Implementation of partial internal energies

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  27. Cleaning up functions to calculate critical properties in Redlich-Kwo… 

    …ng and Peng-Robinson classes

1. Declared calcCriticalConditions() as virtual in MixtureFugacityTP class.
2. Moved all functions to calculate critical properties to the parent
   (MixtureFugacityTP) class.

Co-authored-by: Ray Speth <[email protected]>
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  28. Defined m_a_vec_curr as the array2D type to simplify index calculations

    @gkogekar
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  29. Adding missing P-R coefficients for CO2 in co2_PR_example.yaml file

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  30. Reading w_ac (acentric factor) with a more useful message that will 

    point to the source of the error accurately
    @gkogekar
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  31. Removing redundant _updateStateThermo() call from thermodynamic 

    calculations and also rebasing with cantera/main
    @gkogekar
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  32. Updating PengRobinson test from thermoFromYaml.cpp

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  33. Cleaning up whitespaces, typos and redundant variables

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  34. Wrapping up some error messages to keep the line length below 80 

    characters

Co-authored-by: Bryan W. Weber <[email protected]>
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  35. Cleaning up whitespaces and some comments

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  36. Cleaning up some more indentations errors, typos and comments

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  37. Adding documentation for certain functions

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  38. Declaring omega_a, omega_b values as private

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  39. Merging 'calculateAlpha' function in 'setSpeciesCoeffs'.

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  40. Renaming _curr vector variables 

    Co-authored-by: Bryan W. Weber <[email protected]>
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  41. Removing the unused function 'pressureCalc()'

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  42. Fixing indentations and removing redundant statements

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  43. Modifying 'getPressure' test to cover a wider range of temperatures

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  44. Adding a test to validate P-R EoS with CoopProp

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  45. Modifying the cubic solver test

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  46. Adding a function to calculate partial molar specific heats

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  47. Fixing an error in 'setBinaryCoeffs()'

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  48. [Doc] Remove incorrect description from PengRobinson::setBinaryCoeffs

    @speth @gkogekar
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  49. [Thermo] Fix argument passed to MixtureFugacityTP::solveCubic

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  50. Renaming YAML field w_ac to acentric-factor

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  51. Add P-R tests for partial molar properties 

    Test that mole-fraction weighted sum of partial molar properties
equals the total, and that the identites h_k = u_k - P * v_k and
g_k = h_k - T * s_k are satisfied.
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  52. Make Peng-Robinson cp validation test more robust 

    Test using a mixture with multiple components, and at a pressure where
some non-ideal effects will be present.
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  53. Add Peng-Robinson test for partial molar cp

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  54. Pick more challenging conditions for P-R tests

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  55. Add tests for Peng-Robinson species lookup

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  56. Fixing error in tests 'activityCoeffs' and 'chempotentials_RT' 

    The temperatures used to calculate RT were inconsistent with the input
temperature values.
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  57. Adding an error condition in 'getCoeff' function when the given species 

    is not present in the database.
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  58. Fixing error in d2aAlphadT2() function

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  59. Fixing PengRobinson_CO2 test with correct values

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  60. Simplifying the partial molar entropy calculation. The partial 

    molar entropies are now evaluated using the equation: hk - t*sk = gk.
Also fixed an error in d2aAlpha_DT2 calculation
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  61. Simplifying d(aAlpha)/dT equation 

    Co-authored-by: Steven C. DeCaluwe <[email protected]>

Simplifying d(aAlpha)/dT function for a multicomponent mixture

Co-authored-by: Steven C. DeCaluwe <[email protected]>

Using mixing coefficients a_ij instead of sqrt(a_ii*a_jj)

Co-authored-by: Steven C. DeCaluwe <[email protected]>

Simplifying d2(aAlpha)/dT2 function

Co-authored-by: Steven C. DeCaluwe <[email protected]>
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  62. Cleaning up redundant lines/variables, also renamed 'den' to 'denom' to 

    avoid confusion with density
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  63. Fixing an error in the partialMolarEnthalpies() function. Previously,… 

    … the

derivative term for aAlpha was missing in the calculation.
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  64. Removing incorrect partialCp calculation (Currently, throws 

    NotImplemented error)
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  65. Some formatting changes, also added a reference for the acentric factor 

    value for CO2 in 'critProperties.xml' file.
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  66. Adding the name in the Authors list

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