/Chemical

Modelica Library of Chemical and Electrochemical Processes

Primary LanguageModelica

Chemical

Modelica Library of Chemical processes

  • Chemical Solution

    • full thermodynamical state support: amount of substances, pressure, volume, temperature, electric potential, enthalpy, entropy
    • thermal, electric and mechanic connectors from Modelica Standard Library 3.2

  • Chemical Substance

    • ideal gas substance model
      • with 6-parameters record as definition of gaseous chemical substance (all parameters of the substance are well described tabulated values)
    • incompressible substance model
      • with 7-parameters record as definition of liquid or solid chemical substance (all parameters of the substance are well described tabulated values)
    • example of more than 30 fully defined chemical substances
    • template for user substance models

  • Chemical Reaction

    • any number of reactants and products
    • dissociation coefficient from free Gibbs energies (from substances definitions)
    • temperature dependences and heat flows from free enthalpies (from substances definitions)
    • new epoch making kinetics based with better fit with data

  • Electro-chemical cell (batteries)

    • reduction-oxidation reactions with electron transfer to electic circuits
    • electrodes as solid chemical solutions
    • realistic disscharging curve without any lookup data

  • Gas Dissolution

    • Henry's, Raoult's and Sieverts' in one component
    • dissolution coefficients from definition of substances

  • Membrane

    • semipermeable membrane with selective transport of each substance
    • different substances can cross the membrane in both directions at the same time
    • osmotic transport for uncharges substances to reach osmotic equilibrium
    • reach Donnan's equilibrium of electorlytes
    • generate Nernst (Goldman-Hodgkin) electric potential on membrane

  • Chemical Speciation of macromolecules

    • can rapidly simplify the equilibrium on macromolecule
    • allosteric effects
    • example of hemoglobin oxygen binding

  • Diffusion

  • Substance flow in stream of the solution

  • Degradation

  • Clearance

  • ...

  • Based on equilibration of the electro-chemical potentials.

License

Copyright © 2015 Marek Matejak, Charles University in Prague, Czech Republic

This Modelica package is free software and the use is completely at your own risk; it can be redistributed and/or modified under the terms of the Modelica License 2.

Development and contribution

Release manager: Marek Matejak