Subgrid Particle Intercalation Model Reference

The Subgrid Particle Intercalation model in Simcenter STAR-CCM+ assumes that the vacant space within the active electrode material is comprised of spherical particles. The vacancies within the active electrode material are defined by using the Porous Media model and the electrochemical reactions are defined by the Electrochemical Reactions model. Ions are then transported into the particle by diffusion.

The Subgrid Particle Intercalation model is available as an optional model for individual porous solid phases when the Concentrated Electrolyte model is activated in the physics continuum. Additionally, the Electrochemistry model must be activated for the porous solid phase. This model is available for unsteady simulations only.

表 1. Subgrid Particle Intercalation Model Reference
Theory	See Subgrid Particle Intercalation and Electrochemical Surface Reactions (Heterogeneous).
Provided By	[porous phase] > Models > Electrochemistry
Example Node Path	Continua > [physics continuum] > Models > Porous Media > Porous Phases > [Porous Phase] > Models > Electrochemistry > Subgrid Particle Intercalation Model
Requires	Physics continuum selections: Space: Three Dimensional Time: Implicit Unsteady Optional Models: Electrochemistry Electrochemistry: Concentrated Electrolyte Porous Phase selections: Material: Solid Equation of State: any Optional Models: Electrochemistry
Properties	Number of cells, Residual Monitor. See Subgrid Particle Intercalation Model Properties.
Activates	Model Controls (child nodes)	Vacancy Rate Exponent. See Reaction [n] Reference.
	Materials	Elemental Composition, Maximum Concentration, Molecular Diffusivity, Particle Radius. See Material Properties .
	Initial Conditions	See Initial Conditions.
	Field Functions	See Field Functions.
	Other	Provides the ability to register multi-component liquid species as part of the electrochemical reaction mechanism for corresponding Reacting Surface models in liquid physics continua.

Subgrid Particle Intercalation Model Properties

Number of cells: Specifies the number of control volumes for each surface particle in the sub-grid electrode. The default is 10.
Residual Monitor: When activated, it monitors the residual of the sub-grid particle diffusion equation Eqn. (4147).

Material Properties

The following material properties are activate for [porous phase] > Models > [solid].

Elemental Composition

Specifies the numbers and types of atoms which form the porous phase composition.

Method	Corresponding Method Node
Elemental Composition	Elemental Composition Method Allows you to specify more than one type of atom in an porous phase. Atoms To add an atom, right-click the Atoms node and select New Atom. The Add atom to elemental composition dialog allows you to select the type and quantity of atoms in the composition. An [Atom] sub-node is created for each type of atom that is selected and the Molecular Weight property displays the combined atomic masses of the atoms within the species component. See Using the Elemental Composition Method.

Method

Corresponding Method Node

Elemental Composition

Elemental Composition Method

Allows you to specify more than one type of atom in an porous phase.

Atoms: To add an atom, right-click the Atoms node and select New Atom.; The Add atom to elemental composition dialog allows you to select the type and quantity of atoms in the composition. An [Atom] sub-node is created for each type of atom that is selected and the Molecular Weight property displays the combined atomic masses of the atoms within the species component. See Using the Elemental Composition Method.

Maximum Concentration

Specifies the maximum intercalated species concentration in the electrode particles.

Method	Corresponding Method Node
Constant	Specify the value for $c_{\max, i}$ in Eqn. (4142).

Molecular Diffusivity

Specifies the molecular diffusivity, $D$ in Eqn. (4147).

Method	Corresponding Method Node
Constant	Specify $D$ as a constant value.
Table (T,c)	Specify the $D (c, T)$ molecular diffusivity for each component as a function of temperature and concentration by providing a table of $D, T, c$ values, from which Simcenter STAR-CCM+ determines the profile of $D (c, T)$ . See Using Table(T,c).

Method

Corresponding Method Node

Constant

Specify $D$ as a constant value.

Table (T,c)

Specify the $D (c, T)$ molecular diffusivity for each component as a function of temperature and concentration by providing a table of $D, T, c$ values, from which Simcenter STAR-CCM+ determines the profile of $D (c, T)$ .

See Using Table(T,c).

Particle Radius: Specifies a scalar profile for the radius of the unresolved electrode spherical particle in Eqn. (4147).

Initial Conditions

Molar Concentration: Specifies the value for the molar concentration.

Field Functions

Average Molar Concentration of [porous phase]: The volume-weighted average molar concentration of the species of the particle, $c_{a v g, i}$ .

Surface Molar Concentration of [porous phase]: $c_{s u r f, i}$ in Eqn. (4142).

Bulk Substance Electrochemical Reaction Flux of [porous phase]: $N$ in Eqn. (4149).

Normalized Average Molar Concentration of [porous phase]: The average molar concentration $c_{a v g, i}$ that is normalized by the maximum intercalated species concentration $c_{\max, i}$ . The values range from 0 to 1.

Normalized Surface Molar Concentration of [porous phase]: The surface molar concentration $c_{s u r f, i}$ that is normalized by the maximum intercalated species concentration $c_{\max, i}$ . The values range from 0 to 1.