Chemical properties file format (Draft) (under construction)


These tables collect all the information necessary for the chemical stage of the simulation, comprising dissociation into, diffusion of and reaction between chemical species.
The file format is described below.

The usual file name extension is .chem. Example.
TRAX versions > xxxx come with a complete database of supported chemicals in the CHEM subdirectory.

File version 20150519


   !filetype trxchem
   !fileversion <yyyymmdd>
   !filedate    <dow> <mmm> <dd> <hh>:<mm>:<ss> <yyyy>
   # 
   # Comment
   #
   !solvent <material>

   !dissociation <event_1>
   <decay_1_1_1> [ <decay_1_1_2> [...] ] <ratio_1_1>
   <decay_1_2_1> [ <decay_1_2_2> [...] ] <ratio_1_2>
   ...
   <decay_1_n_1> [ <decay_1_n_2> [...] ] <ratio_1_n>

   !dissociation <event_2>
   <decay_2_1_1> [ <decay_2_1_2> [...] ] <ratio_2_1>
   <decay_2_2_1> [ <decay_2_2_2> [...] ] <ratio_2_2>
   ...
   <decay_2_n_1> [ <decay_2_n_2> [...] ] <ratio_2_n>

   !dissociation <event_n>
   ...

   
   !diffusion
   <diffspecies_1> <diffconst_1>
   <diffspecies_2> <diffconst_2>
   ...
   <diffspecies_n> <diffconst_n>
      
   !reaction <reactant_1_1> <reactant_1_2> [ <reactant_1_3> [...] ]
   <product_1_1> <product_1_2> [ <product_1_3> [...] ] <rateconst_1>
   !reaction <reactant_2_1> <reactant_2_2> [ <reactant_2_3> [...] ]
   <product_2_1> <product_2_2> [ <product_2_3> [...] ] <rateconst_2>
   ... 
   !reaction <reactant_n_1> <reactant_n_2> [ <reactant_n_3> [...] ]
   <product_n_1> <product_n_2> [ <product_n_3> [...] ] <rateconst_n>
   

!filetype

Uniquely identifies this file as a chemical properties file.

!fileversion

Denotes the particular format version, at present 20150519. This allows the reader function to deal with changing syntax.

!filedate

This is for reference only, to record the date of creation of the file content. It is not parsed.

!solvent

Specifies the solvent to which the chemical properties pertain. <material> should be one of the loaded target materials.

!dissociation

Specifies the decay channels, <decay_i_j_k>, following particular physical events, <event_i>, with branching ratios <ratio_i_j> running from 0 to 1. Each event can have an arbitrary number of decay channels, and each decay channel can have an arbitrary number of chemical species.
At the time of this writing (Jan-2016), a physical event denotes an excited state, e.g. A1B1, associated with a shell specific partial cross section. If no such partial cross section exists, i.e. the shell number is undefined, generic physical events i, x and k may be specified for ionization, excitation and cutoff interactions, respectively.

!diffusion

Specifies the diffusion coefficients, <diffconst_i> [m2/s], for each species, <diffspecies_i>, to be considered in the simulation.

!reaction

Specifies the possible chemical reactions between chemical species, <reactant_i_j>, yielding products <product_i_k>, with reaction rate constants <rateconst_i> [liters/mol/s].
For each reaction, an arbitrary number of reactants can be specified, yielding an arbitrary number of products. The last entry in the products line is assumed to be the reaction rate constant.

References

(to come)
Last updated: M.Kraemer,
$Id: traxfmtchem.html,v 1.3 2016/01/11 17:12:12 kraemer Exp $