CHEM_SPECIES

PLASMAKIN Manual
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Syntax

&CHEM_SPECIES name = 'Cvalue' [,] [constant = Lvalue] [,] [charge = Rvalue] [,]
[mass = Rvalue] [,] [g = Ivalue] [,] [energy = Rvalue [,'Cvalue']] [,] [heatC = Rvalue] [,]
[K_T = Rvalue] [,] [v = Ivalue(2)] [,] [omega = Rvalue [,'Cvalue']] [,]
[vib_T = Rvalue [,'Cvalue']] [,] [anharmonicity = Rvalue] [,] [rotational_cte = Rvalue] [,]
[mpolar = Rvalue [,'Cvalue']] [,] [initial_conc = Rvalue [,'Cvalue']] [,]
[num_scheme = Ivalue] [,] [cascade = Lvalue] [,] [data_file = 'Cvalue',Ivalue] /

Name	Description	Data type and attributes	Default value	Units or values supported
`name`	Name of species	CHARACTER(20)	`''`
`constant`	Is the species concentration constant?	LOGICAL	`.FALSE.`	`.F`, `F`, `.f`, `f`, `.T`, `T`, `.t`, `t`
`charge`	Electrical charge in elementary charge units	INTEGER	`0`
`mass`	Mass in a.m.u.	REAL(8)	`0`
`g`	Level multiplicity	INTEGER	`1`
`energy`	Level energy or standard molar enthalpy	PHYS_PROPERTY	`0,'eV'`	`''`, `'eV'`, `'kJ/mol'`, `'kJmol-1'`, `'kcal/mol'`, `'kcalmol-1'`
`heatC`	Heat capacity (c_p or c_v) in kJ/mol/K	REAL(8)	`0`
`K_T`	Thermal conductivity	REAL(8)	`0`
`v`	Range of quantum vibrational numbers	INTEGER	`0,0`
`omega`	Vibrational frequency	PHYS_PROPERTY	`0,'cm-1'`	`''`, `'cm-1'`, `'s-1'`
`vib_t`	Vibrational temperature	PHYS_PROPERTY	`0,'K'`	`'K'`, `'C'`
`anharmonicity`	Anharmonicity parameter	REAL(8)	`0`
`rotational_cte`	Rotational constant	REAL(8)	`0`
`mpolar`	Dipolar or quadrupolar momentum	PHYS_PROPERTY	`0,''`	`''`, `'ea_o'`, `'ea_o2'`
`initial_conc`	Species initial concentration	PHYS_PROPERTY	`0,''`	`''`, `'%'`
`num_scheme`	Index of an users' defined algorithm to evaluate species properties	INTEGER	0
`cascade`	Is species a cascade level?	LOGICAL	`.FALSE.`	`.F`, `F`, `.f`, `f`, `.T`, `T`, `.t`, `t`
`data_file`	Data file with further informations	DATA_COLUMN	`'',0`

Comments

The following rules must be obeyed:

All species must have a name. This name is used to identify the species in chemical reactions. Although nothing hinders the use of custom names, it is advisable to follow the chemical nomenclature with the limitation that under- or superscript numbers must be written in-line. Names are case sensitive. Brackets can be used in species names to write structural formulas.
Excited levels are indicated either using the base name of the species with one or more * characters in the end or using the base name with a suffix inside square brackets identifying the level. The use of parenthesis is reserved to write a structural formula in the base name.
Excited ions are indicated writing, from left to right, the base name, the charge and then the identification of the excited level.
If the species is an excited level or ion several properties can be omitted and, in this case, the values of these properties will be copied from the parent species. The properties that can be copied are: mass; charge; g; omega; vib_T; anharmonicity; rotational_cte; K_T and mpolar.
The name for electrons must be the letter 'e'.
The names of photons must contain the word 'photon'.
A vibrational series is identified by a value of v(2) > 0. The name of each species in the series is formed by replacing the last closing square bracket in the series name by suffix '=n]' where n is the corresponding vibrational number. The range of vibrational levels in the series is defined by the values of the array v. The values of v must follow the order v(1) ⩽ v(2). For a single vibrational level only the first value of v must be indicated.

Examples

Example E-22. CHEM_SPECIES: Example of CHEM_SPECIES NAMELIST syntax.

  &CHEM_SPECIES                                                           
  name = 'Ne', constant = T, mass = 20.18, initial_conc = 100,'%' /

  &CHEM_SPECIES                                                           
    name = 'Ne[3P2]', energy = 16.61, g = 5,
    data_file = 'NeTransp.txt',1
  /
  
  &CHEM_SPECIES name = 'Ar[3p]', cascade = T /                            

  &CHEM_SPECIES name = 'Ne+', charge = 1, num_scheme = 2 /                

  &CHEM_SPECIES name = 'photon 1' /                                       
  
  &CHEM_SPECIES name = 'e', data_file = 'eTransp.txt' /                   

  &CHEM_SPECIES                                                           
    name          = 'O2[X,v]'
    mass          = 32.
    v             = 0,15
    omega         = 1580.19,'cm-1'
    vib_T         = 2000
    anharmonicity = 7.58e-3
    initial_conc  = 5,'%'
  /

: Dominant species. The value of constant must be indicated; mass must be indicated if the chemical kinetics model includes reverse reactions.
: Neon excited level; the energy (in eV) and g values will be used in evaluating superelastic rates. The value of mass is taken from the parent species. The external data_file is used to hold the value of the diffusion coefficient.
: This level will be handled as a cascade level.
: As species is an ion the charge value must be indicated. The index of an user defined algorithm is also indicated.
: Photons produced on radiative transitions and involved on radiation trapping or any other process must be listed and identified by a name containing the word 'photon'.
: Electrons have the mandatory name 'e'. The data_file can contain the values for the drift velocity and diffusion coefficient.
: A vibrational series (from v=0 to v=15). The names of the corresponding species are 'O2[X,v=0]',..., 'O2[X,v=15]'. The initial populations are computed from the values of the vibrational frequency, vibrational temperature and anharmonicity.

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CHEM_SPECIES

Name

Syntax

Comments

Examples

`CHEM_SPECIES`