Models

The module in Reaktoro in which various thermodynamic and reaction models are implemented. More...

Collaboration diagram for Models:

Modules
	Activity Models
	The module in Reaktoro in which activity models for phases are implemented.
	Reaction ReactionRate Models
	The module in Reaktoro in which kinetic rate models for reactions are implemented.
	Standard Thermodynamic Models
	The module in Reaktoro in which standard thermodynamic models for species and reactions are implemented.
	Surface Area Models
	The module in Reaktoro in which surface area models are implemented.

Functions
auto	SurfaceAreaModelConstant (real const &A0) -> SurfaceAreaModel
	Return a constant surface area model. More...
auto	SurfaceAreaModelConstant (real const &A0, Chars unitA0) -> SurfaceAreaModel
	Return a constant surface area model. More...
auto	SurfaceAreaModelLinear (String const &phase, real Abar, Chars unitAbar) -> SurfaceAreaModel
	Return a surface area model based on linear variation from a given normalized surface area. More...
auto	SurfaceAreaModelPowerMolar (String const &phase, real const &A0, real const &q0, real const &p) -> SurfaceAreaModel
	Return a surface area model for a phase based on power law that depends on a given initial surface area and phase amount. More...
auto	SurfaceAreaModelPowerSpecific (String const &phase, real const &A0, real const &q0, real const &p) -> SurfaceAreaModel
	Return a surface area model for a phase based on power law that depends on a given initial surface area and phase mass. More...
auto	SurfaceAreaModelPowerVolumetric (String const &phase, real const &A0, real const &q0, real const &p) -> SurfaceAreaModel
	Return a surface area model for a phase based on power law that depends on a given initial surface area and phase volume. More...
auto	SurfaceAreaModelPower (String const &mineral, real A0, Chars unitA0, real m0, Chars unitm0, real const &q) -> SurfaceAreaModel
	Return a surface area model for a phase based on power law that depends on a given initial surface area and phase amount, mass or volume. More...

Detailed Description

The module in Reaktoro in which various thermodynamic and reaction models are implemented.

Function Documentation

SurfaceAreaModelConstant() [1/2]

auto Reaktoro::SurfaceAreaModelConstant

(

real const &

A0

)

-> SurfaceAreaModel

Return a constant surface area model.

Parameters

A0	The value of the constant surface area (in m2).

SurfaceAreaModelConstant() [2/2]

auto Reaktoro::SurfaceAreaModelConstant	(	real const &	A0,
		Chars	unitA0
	)		-> SurfaceAreaModel

Return a constant surface area model.

Parameters

A0	The value of the constant surface area.
unitA0	The unit of the surface area value (must be convertible to m2).

SurfaceAreaModelLinear()

auto Reaktoro::SurfaceAreaModelLinear	(	String const &	phase,
		real	Abar,
		Chars	unitAbar
	)		-> SurfaceAreaModel

Return a surface area model based on linear variation from a given normalized surface area.

This surface area model computes the surface area \(A\) of a phase using the equation:

\[A=q\bar{A},\]

where \(q\) is defined as:

\[q=\begin{cases}\text{phase amount} & \text{if \ensuremath{\hat{A}} normalized by amount}\\\text{phase mass} & \text{if \ensuremath{\hat{A}} normalized by mass}\\\text{phase volume} & \text{if \ensuremath{\hat{A}} normalized by volume}\end{cases}.\]

Parameters

phase	The name of the phase (as present in the chemical system) that forms the surface.
Abar	The normalized area of the surface.
unitAbar	The unit of the normalized area of the surface (must be convertible to m2/mol, m2/kg, or m2/m3).

SurfaceAreaModelPowerMolar()

auto Reaktoro::SurfaceAreaModelPowerMolar	(	String const &	phase,
		real const &	A0,
		real const &	q0,
		real const &	p
	)		-> SurfaceAreaModel

Return a surface area model for a phase based on power law that depends on a given initial surface area and phase amount.

This method is commonly used for solids and minerals (pure or solid solutions). It computes the surface area \(A\) of a phase with amount \(q\) using the equation:

\[A(q)=A_{0}\left(\dfrac{q}{q_{0}}\right)^{p},\]

where \(A_0\) and \(q_0\) are the initial surface area and amount of the phase, and \(p\) is a parameter. For uniformly dissolving spheres and cubes, \(p = 2/3\) (see

SurfaceAreaModelPowerSpecific()

auto Reaktoro::SurfaceAreaModelPowerSpecific	(	String const &	phase,
		real const &	A0,
		real const &	q0,
		real const &	p
	)		-> SurfaceAreaModel

Return a surface area model for a phase based on power law that depends on a given initial surface area and phase mass.

This method is commonly used for solids and minerals (pure or solid solutions). It computes the surface area \(A\) of a phase with mass \(q\) using the equation:

\[A(q)=A_{0}\left(\dfrac{q}{q_{0}}\right)^{p},\]

where \(A_0\) and \(q_0\) are the initial surface area and mass of the phase, and \(p\) is a parameter. For uniformly dissolving spheres and cubes, \(p = 2/3\) (see

SurfaceAreaModelPowerVolumetric()

auto Reaktoro::SurfaceAreaModelPowerVolumetric	(	String const &	phase,
		real const &	A0,
		real const &	q0,
		real const &	p
	)		-> SurfaceAreaModel

Return a surface area model for a phase based on power law that depends on a given initial surface area and phase volume.

This method is commonly used for solids and minerals (pure or solid solutions). It computes the surface area \(A\) of a phase with volume \(q\) using the equation:

\[A(q)=A_{0}\left(\dfrac{q}{q_{0}}\right)^{p},\]

where \(A_0\) and \(q_0\) are the initial surface area and volume of the phase, and \(p\) is a parameter. For uniformly dissolving spheres and cubes, \(p = 2/3\) (see

SurfaceAreaModelPower()

auto Reaktoro::SurfaceAreaModelPower	(	String const &	mineral,
		real	A0,
		Chars	unitA0,
		real	m0,
		Chars	unitm0,
		real const &	q
	)		-> SurfaceAreaModel

Return a surface area model for a phase based on power law that depends on a given initial surface area and phase amount, mass or volume.

This method is identical to either one of below:

• SurfaceAreaModelPowerMolar (when unitq0 is convertible to mol)
• SurfaceAreaModelPowerSpecific (when unitq0 is convertible to kg)
• SurfaceAreaModelPowerVolumetric (when unitq0 is convertible to m3)

  Parameters

  phase	The name of the phase (as present in the chemical system) that forms the surface.
  A0	The initial surface area of the phase.
  unitA0	The unit of the initial surface area (must be convertible to m2).
  q0	The initial quantity of the phase.
  unitq0	The unit of the initial quantity (must be convertible to mol, kg, or m3).
  p	The power parameter in the model.