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

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...
 

Member Data Documentation

double Reaktoro::SpeciesThermoParamsPhreeqc::ReactionParams::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.

std::vector<double> Reaktoro::SpeciesThermoParamsPhreeqc::ReactionParams::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: