Plasma Chemistry File Format
The chemistry file is organized using blocks that define four important aspects of a plasma chemistry: species properties, reaction groups for electron impact reactions and heavy species reactions, and surface reactions. Each block starts with a keyword like SPECIES or REACTIONGROUP and must always end with an END.
In the file the following rules apply:
It is also possible to use any variable in the model using the scope plasma before the variable. As an example, if the variable plas.rho or plas2.rho is to be used, write plasma.rho. The correct physics interface scope will replace plasma. The instructions below show two equivalent ways to define the same ionization rate constant using TE and plasma.Te:
e+Ar=>2e+Ar+ ! Ionization 15.7 2.3e-14*TE^0.56*exp(-17.1/TE) 0 0
e+Ar=>2e+Ar+ ! Ionization 15.7 2.3e-14*plasma.Te^0.56*exp(-17.1/ plasma.Te) 0 0
Species Properties
The species properties can be defined in the species block that starts with the SPECIES keyword. It is possible to define species properties using preset data by using the keyword PRESETSPECIESDATA, or set the properties manually using the keyword USERDEFINED. Both options automatically set the species properties in the section General Parameters of a given Species feature. The block below shows how to use preset data to define species properties.
SPECIES
PRESETSPECIESDATA
Ar = Ar
Ars = Ar
Ar_1p = Ar
END
The PRESETSPECIESDATA keyword below SPECIES indicates that preset species data is used. On the left of = a tag of an existent species should be used and on the right of = a preset species data can be assigned to the existent data. The line Ars=Ar reads: the species with tag Ars is set with the preset species data of Ar (which is argon). Note that ions have a tag that is different than the species name. A positive ion with name Ar+ has the tag Ar_1p and the negative ion O- as the tag O_1m. To see a feature’s tag, go to Model Tree Node Text and select Tag.
The block below shows how to define the species properties manually:
SPECIES
USERDEFINED
O2 ! 0.032 3.458 107.4 0.000
O_1m ! 0.016 2.750 80.00 0.000
O2b1s ! 0.032 3.458 107.4 0.000
END
The USERDEFINED keyword below SPECIES indicates that species properties are defined manually. on the left of ! a tag of an existent species should be used and on the right of ! four numbers separated by spaces should be set. These numbers are, in order, the Molar mass, Potential characteristic length, Potential energy minimum, and Dipole moment.
It is also possible to set species thermodynamic parameters using the keyword THERMODYNAMICPARAMETERS as shown in the block below. Within a block the thermodynamic parameters for multiple species can be defined on after another. For a single species, the parameters are defined with four lines. The first line defines the species tag followed by the Additional enthalpy contribution. The second line is in order: Lower temperature limit, Middle temperature limit, and Upper temperature limit. The third and fourth lines are the Polynomial coefficients, low and the Polynomial coefficients, high, respectively.
SPECIES
THERMODYNAMICPARAMETERS
SF5_1p 11.2
200 1000 6000
-3.8 0.083 -1.3E-4 9.9E-8 -2.9E-11 -148233.0 37.2
15.5 0.003 -1.4E-6 2.4E-10 -1.5E-14 -152276.1 -56.6
 
SF5_1m 0
200 1000 6000
-3.8 0.083 -1.3E-4 9.9E-8 -2.9E-11 -148233.0 37.2
15.5 0.003 -1.4E-6 2.4E-10 -1.5E-14 -152276.1 -56.6
END
Reaction groups
The reaction group block allows to set a large set of reactions in a single feature. It can add both heavy species reactions and electron impact reactions. A reaction group block can be started using the keyword REACTIONGROUP. After the REACTIONGROUP keyword, the type of the reaction group block need to be defined using keywords HEAVYSPECIESREACTIONS or ELECTRONIMPACTREACTIONS for heavy species reactions or electron impact reactions, respectively. For electron impact reactions, there are two ways to supply the reaction rates data. Therefore, following the keyword of ELECTRONIMPACTREACTIONS, keywords of either CROSSSECTIONDATA or ARRHENIUSPARAMETERS need to be attached, for defining the reaction rates using cross sections data or Arrhenius parameters respectively.
Since each reaction group feature can already read the data file by itself, the main responsibility of the Plasma Chemistry Import feature is to identify different types of the REACTIONGROUP blocks, create and set up the corresponding Reaction Group features, and tell these features to only read the corresponding blocks from the same data file. To enable the Reaction Group feature to only read certain blocks, label is introduced.
Naming blocks using labels
Each REACTIONGROUP data block can optionally have a customized label, defined using the annotation @label(AAA) right above the block keyword, where AAA is the label itself. This label will be used when reading data blocks By label.
The following rules apply when creating Reaction Group features with labels:
The data format for defining reactions within reaction group blocks can be found in Reaction Group.
Surface reactions
Surface reactions can be defined using a block starting with SURFACEREACTIONS as shown in the block below. The formula is defined on the left of ! and on the right of ! the Forward sticking coefficient, Secondary emission coefficient, and the Mean energy of secondary electron are defined.
SURFACEREACTIONS
Ar+=>Ar ! 1 0.07 4.5
Ars=>Ar !1 0.0 3.0
END
Surface reaction groups
The surface reaction group block allows to set a large set of surface reactions in a single feature on the same boundary. Surface reactions with different Boundary Selection should be separated into different surface reaction group blocks. A surface reaction group block can be started using the keyword SURFACEREACTIONGROUP.
The way Plasma Chemistry Import feature collaborates with Surface Reaction Group features is the same as with Reaction Group features. Therefore the same labeling rules also apply here, see Naming blocks using labels for more details.
The data format for defining surface reactions within surface reaction group blocks can be found in Surface Reaction Group.
Generic reactions
When specifying reactions within reaction group and surface reaction group blocks, it is common to see that many reactions are essentially the same reaction with the same reaction rates, except that the reactants and products involved in the reaction formula are different. For example, the heavy species reactions for SF6 plasma can be specified as
REACTIONGROUP
HEAVYSPECIESREACTIONS
SF6-+SF5+=>SF6+SF5 ! N_A_const*1.00E-8[cm^3/s] 0 0
SF6-+SF4+=>SF6+SF4 ! N_A_const*1.00E-8[cm^3/s] 0 0
SF5-+SF5+=>SF5+SF5 ! N_A_const*1.00E-8[cm^3/s] 0 0
SF5-+SF4+=>SF5+SF4 ! N_A_const*1.00E-8[cm^3/s] 0 0
END
where these are all charge exchange reactions with the same reaction rates. In order to conveniently specify a large set of alike reactions, the idea of generic reactions is introduced.
There are two types of generic reactions with keywords GenericCombination and GenericPair. A regular reaction line can be turned into a generic reaction line by appending these keywords to the end of the line, separated by delimiter “!”. For example, the reactions shown above can be re-written using GenericCombination as
REACTIONGROUP
HEAVYSPECIESREACTIONS
$X-+$Y+=>$X+$Y ! N_A_const*1.00E-8[cm^3/s] 0 0 ! GenericCombination
$X = SF6 SF5
$Y = SF5 SF4
END
, or using GenericPair as
REACTIONGROUP
HEAVYSPECIESREACTIONS
$X-+$Y+=>$X+$Y ! N_A_const*$R*1.00E-8[cm^3/s] 0 0 ! GenericPair
$X = SF6 SF6 SF5 SF5
$Y = SF5 SF4 SF5 SF4
$R = 1 1 1 1
END
All three representations are equivalent and will be the same after imported by Reaction Group or Surface Reaction Group features.
The following rules apply when using generic reactions:
A regular reaction line can be turned into a generic reaction line by appending keywords GenericCombination or GenericPair to the end of the line, separated by delimiter “!”.
GenericCombination is like permutation, all possible combinations of all the wild card variables are generated. Therefore a GenericCombination reaction with “$X = SF6 SF5 SF4” and “$Y = SF3 SF2” will generate 3*2=6 regular reactions.
GenericPair is straightforward, where the pairs are generated column-based and the number of actual values for all the wild card variables need to be equal. Therefore a GenericPair reaction with “$X = SF6 SF5 SF4” and “$Y = SF3 SF2 SF” will generate 3 regular reactions.