The usual file name extension is .chem
.
Example.
TRAX
versions > 1808
come with a complete database of supported solvents in the
CHEM
subdirectory.
!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
!fileversion
!filedate
!solvent
<material>
should be one of the loaded
target materials.
!dissociation
<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.
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
<diffconst_i>
[m2/s],
for each species, <diffspecies_i>
, to be considered in the simulation.
!reaction
<reactant_i_j>
,
yielding products <product_i_k>
,
with reaction rate constants <rateconst_i>
[liters/mol/s].
TRAX
version 1808 onwards.
Like file version 20150519, but adds electron thermalization and
support for displacements in the pre-chemical phase
as well as after reactions.
!thermalization <E_1> <centre_1> <width_1> ... <E_n> <centre_n> <width_n>
<E_i>
: electron energy [keV]
<centre_i>
: centre [cm]
<width_i>
: width [cm] (FWHM)
!dissociation <event>_i <decay>_i_1_1 [ <decay>_i_1_2 [...] ] <ratio>_i_1 [ !displacement [ <displ>_i_1 ] [ <displ>_i_1_1 [ <displ>_i_1_2 ] ... ] ] <decay>_i_2_1 [ <decay>_i_2_2 [...] ] <ratio>_i_2 ... <decay>_i_n_1 [ <decay>_i_n_2 [...] ] <ratio>_i_n !reaction <reactant>_i_1 <reactant>_i_2 <product>_i_1 <product>_i_2 [ <product>_i_3 [...] ] <rateconst>_i [ <displ>_i_1_1 [ <displ>_i_1_2 ] ... ]
<displ>_i_1
specify displacements prior to a dissociation.
<displ>_i_1_j
specify individual displacements for the products.
They appear in the same order as the products.
<displ> = <centre> <width> <direction> <direction> = { isotropic | <relative> } <relative> = <species><modifier> <modifier> = *<factor>Apart from isotropic displacements, directions may be specified relative to the direction of another species from the same product list. In this case,
<species>
denotes the reference species from the same product list,
<modifier>=*-1
specifies emission opposite to the reference.