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Add: non-ideal Equations of State (EoS) #649

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AlbertoCuadra opened this issue Sep 21, 2022 · 1 comment
Open
12 of 15 tasks

Add: non-ideal Equations of State (EoS) #649

AlbertoCuadra opened this issue Sep 21, 2022 · 1 comment
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enhancement New feature or request

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@AlbertoCuadra
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AlbertoCuadra commented Sep 21, 2022

  • Elaborate a small database with the critical temperature, critical pressure and acentric factor for pure components (species).
  • Include automatically this data in the DB of the variable self
  • Compute atraction and repulsion parameters for pure components
  • Compute atraction and repulsion parameters for mixtures considering Van der Waals mixing rules and neglecting the Binary Interaction Parameter (BIP)
  • Obtain molar volume for Van der Waals EoS
  • Obtain molar volume for Peng-Robinson EoS
  • Solve cubic EoS using a Newton-Raphson method
  • Solve cubic EoS with the function roots
  • Compute compressibility factor, Z
  • Check results of Z for different pure components with the literature
  • Check results of Z for different mixtures with the literature
  • Compute dimensionless chemical potential excess, muRT_excess
  • Include muRT_excess in the the total dimensionless chemical potential of the system
  • Compute derivative of muRT_excess and include it in the matrix coefficients of the Newton-Raphson method
  • Include non-ideal contributions in the thermodynamic properties, i.e., enthalpy, internal energy, specific heat at constant pressure and at constant volume, entropy, adibatic index, sound velocity.
@AlbertoCuadra AlbertoCuadra added the enhancement New feature or request label Sep 21, 2022
@AlbertoCuadra AlbertoCuadra added this to To Do in v1.0.0 via automation Sep 21, 2022
@AlbertoCuadra AlbertoCuadra added this to 2022 Q3 – Jul-Sep in Roadmap Sep 21, 2022
@AlbertoCuadra AlbertoCuadra moved this from To Do to In Progress in v1.0.0 Sep 21, 2022
@AlbertoCuadra
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AlbertoCuadra commented Sep 21, 2022

deviation_Z_species

deviation_Z_temperature_N2

AlbertoCuadra added a commit that referenced this issue Sep 21, 2022
Add: non-ideal Equations of State (EoS) #649
@AlbertoCuadra AlbertoCuadra moved this from 2022 Q3 – Jul-Sep to 2022 Q4 – Oct-Dec in Roadmap Oct 7, 2022
@AlbertoCuadra AlbertoCuadra removed this from In Progress in v1.0.0 Mar 6, 2023
@AlbertoCuadra AlbertoCuadra added this to To do in v2.0.0 Apr 11, 2023
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Labels
enhancement New feature or request
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2022 Q4 – Oct-Dec
v2.0.0
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