You're reading the documentation for a development version. For the latest stable documentation, please have a look at v5.1.X.

Continuous stirred tank reactor model

Group /input/model/unit_XXX - UNIT_TYPE = CSTR

For information on model equations, refer to Continuous stirred tank reactor model (CSTR).

UNIT_TYPE

Specifies the type of unit operation model

Type: string

Range: \(\texttt{CSTR}\)

Length: 1

NCOMP

Number of chemical components in the chromatographic medium

Type: int

Range: \(\geq 1\)

Length: 1

NPARTYPE

Number of particle types (optional, defaults to 0). Each particle type is configured in its own group particle_type_XXX, see below.

Type: int

Range: \(\geq 0\)

Length: 1

USE_ANALYTIC_JACOBIAN

Determines whether analytically computed Jacobian matrix (faster) is used (value is 1) instead of Jacobians generated by algorithmic differentiation (slower, value is 0)

Type: int

Range: \(\{0, 1\}\)

Length: 1

INIT_C

Initial concentrations for each component in the mobile phase

Unit: \(\mathrm{mol}\,\mathrm{m}_{\mathrm{IV}}^{-3}\)

Type: double

Range: \(\geq 0\)

Length: \(\texttt{NCOMP}\)

INIT_LIQUID_VOLUME

Initial liquid volume

Unit: \(\mathrm{m}^{3}\)

Type: double

Range: \(\geq 0\)

Length: 1

INIT_STATE

Full state vector for initialization (optional, \(\texttt{INIT_C}\), \(\texttt{INIT_CS}\), and \(\texttt{INIT_LIQUID_VOLUME}\) will be ignored; if length is \(2\texttt{NDOF}\), then the second half is used for time derivatives). The ordering of the state vector is defined in Unit Operation state vector ordering.

Unit: \(various\)

Type: double

Range: \(\mathbb{R}\)

Length: \(\texttt{NDOF} / 2\texttt{NDOF}\)

CONST_SOLID_VOLUME

Volume of solid phase

Unit: \(\mathrm{m}^{3}\) (defaults to 0)

Type: double

Range: \(\geq 0\)

Length: 1

FLOWRATE_FILTER

Flow rate of pure liquid without components (optional, defaults to \(\mathrm{m}^{3}\,\mathrm{s}^{-1}\))

Unit: \(\mathrm{m}^{3}\,\mathrm{s}^{-1}\)

Type: double

Range: \(\geq 0\)

Length: \(1 / \texttt{NSEC}\)

PAR_TYPE_VOLFRAC

Volume fractions of the particle types, have to sum to 1

Type: double

Range: \([0,1]\)

Length: \(\texttt{NPARTYPE}\)

NREAC_LIQUID

Number of liquid phase reaction models (optional, only if liquid reactions are present).

Type: int

Range: \(\geq 0\)

Length: 1

Group /input/model/unit_XXX/particle_type_XXX

One group per particle type, i.e. \(\texttt{NPARTYPE}\) groups numbered particle_type_000, particle_type_001, and so on.

The particles of a CSTR are in rapid equilibrium with the bulk liquid, that is, they have no pores and no film diffusion resistance. Accordingly, a particle type only contributes bound states to the state vector and the particle transport fields of Particle Model do not apply. Specifying \(\texttt{HAS_FILM_DIFFUSION} = 1\) is an error.

ADSORPTION_MODEL

Specifies the type of binding model of this particle type

Type: string

Range: See Section Binding models

Length: 1

NBOUND

Number of bound states for each component of this particle type

Type: int

Range: \(\geq 0\)

Length: \(\texttt{NCOMP}\)

INIT_CS

Initial concentrations for each bound state of each component in the solid phase of this particle type in component-major ordering. This field is optional and defaults to all 0.

Unit: \(\mathrm{mol}\,\mathrm{m}_{\mathrm{SP}}^{-3}\)

Type: double

Range: \(\geq 0\)

Length: \(\texttt{NBOUND}\)

NREAC_SOLID

Number of solid phase reaction models of this particle type (optional, only if solid phase reactions are present).

Type: int

Range: \(\geq 0\)

Length: 1

NREAC_CROSS_PHASE

Number of cross-phase reaction models of this particle type (optional, only if cross-phase reactions are present).

Type: int

Range: \(\geq 0\)

Length: 1

Group /input/model/unit_XXX/particle_type_XXX/adsorption

Contains the parameters of the binding model given in \(\texttt{ADSORPTION_MODEL}\), see Binding models.

Group /input/model/unit_XXX/phase_reaction_YYY

Each reaction is specified in another subgroup phase_reaction_YYY, see Reaction models. Liquid phase reactions of the tank are placed in the unit operation group, solid phase and cross-phase reactions in the group of the respective particle type.