Reaktoro A unified framework for modeling chemically reactive systems
SpeciesThermoParamsPhreeqc::ReactionParams Struct Reference
Collaboration diagram for SpeciesThermoParamsPhreeqc::ReactionParams:
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Public Attributes

ReactionEquation equation
The reaction equation defining the Phreeqc species in terms of master species.

double log_k
The equilibrium constant of the product species at 25 °C.

double delta_h
The standard enthalpy of the reaction at 25 °C (in units of kJ/mol). More...

std::vector< double > analytic
The coefficients of the analytical expression of the equilibrium constant of the reaction. More...

◆ delta_h

 double delta_h

The standard enthalpy of the reaction at 25 °C (in units of kJ/mol).

This parameter is used in the Van't Hoff equation to calculate the equilibrium constant of the reaction at temperature $$T$$:

$\ln K=\ln K^{298.15\mathrm{K}}-\frac{\Delta H^{\circ}}{R}\left(\frac{1}{T}-\frac{1}{298.15}\right)$

, where $$R$$ is the universal gas constant. This equation requires the standard enthalpy of reaction and its equilibrium constant at 25 °C.

◆ analytic

 std::vector analytic

The coefficients of the analytical expression of the equilibrium constant of the reaction.

The analytical expression is:

$\log_{10}K=A_{1}+A_{2}T+\frac{A_{3}}{T}+A_{4}\log_{10}T+\frac{A_{5}}{T^{2}}+A_{6}T^{2}$

, where $$T$$ is temperature in Kelvin, and $$A_i$$ are the coefficients.

The documentation for this struct was generated from the following file: