Components

The components block defines all species in the model.

Basic Form

components {
  A   {phase=gas, init=1.0, role=reactant},
  AB  {phase=gas, init=0.0, role=product, tags=[key]},
  A*  {phase=surface, init=0.0},
  *   {phase=surface, init=1.0, tags=[emptysite]}
}

Labels

Each component has a label such as A, CO2, A*, or *.

These labels are used throughout the input file, especially in the reactions block and in analysis definitions.

Attributes

phase

The phase attribute describes the type of species.

• gas
• surface

init

The init attribute defines the initial value of the species.

role

The role attribute is mainly used for gas-phase interpretation.

• reactant
• product

tags

Tags mark special behavior or meaning.

Common tags include:

• key
• emptysite
• tdrc

Notes

• Every species used in a reaction must be defined in components.
• Surface site balances should be represented explicitly through species such as *.