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Document reasons for providing activity coefficient derivatives
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speth authored and ischoegl committed Mar 14, 2023
1 parent 125e150 commit ebf7cb6
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8 changes: 8 additions & 0 deletions include/cantera/thermo/ThermoPhase.h
Expand Up @@ -1688,6 +1688,11 @@ class ThermoPhase : public Phase

//! @}
//! @name Derivatives of Thermodynamic Variables needed for Applications
//!
//! Derivatives of the activity coefficients are needed to evaluate terms arising
//! in multicomponent transport models for non-ideal systems. While %Cantera does
//! not currently implement such models, these derivatives are provided by a few
//! phase models.
//! @{

//! Get the change in activity coefficients wrt changes in state (temp, mole
Expand Down Expand Up @@ -1765,6 +1770,9 @@ class ThermoPhase : public Phase
* \frac{d \ln(\gamma_m) }{d \ln( n_k ) }\Bigg|_{n_i}
* \f]
*
* When implemented, this method is used within the VCS equilibrium solver to
* calculate the Jacobian elements, which accelerates convergence of the algorithm.
*
* @param ld Number of rows in the matrix
* @param dlnActCoeffdlnN Output vector of derivatives of the
* log Activity Coefficients. length = m_kk * m_kk
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