-
Notifications
You must be signed in to change notification settings - Fork 0
Commit
This commit does not belong to any branch on this repository, and may belong to a fork outside of the repository.
This is the configuration file used as input for IonFit
- Loading branch information
1 parent
bd98d71
commit c2d7e84
Showing
1 changed file
with
137 additions
and
0 deletions.
There are no files selected for viewing
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,137 @@ | ||
| ####################################################################### | ||
| # # | ||
| # This is the input configuration file for IonFit # | ||
| # # | ||
| ####################################################################### | ||
|
|
||
| [Files] | ||
|
|
||
| ####################################################################### | ||
| # Specify the PATH(s) to the file(s) containing the experimental data # | ||
| # EXAMPLE: viscosity = path/to/viscosity/file.txt # | ||
| ####################################################################### | ||
| viscosity = | ||
| conductivity = | ||
| density = | ||
|
|
||
| [Species] | ||
|
|
||
| ####################################################################### | ||
| # Specify every species in the sample. # | ||
| # You may duplicate the info block for every species in your system # | ||
| # Please be careful and change the progressive number on the species # | ||
| # parameters, e.g. species1_name, species2_name... # | ||
| # EXAMPLE: # | ||
| # # | ||
| # total_species = 2 # | ||
| # # | ||
| # species1_name = Water # | ||
| # species1_mole_abundance = 10 # | ||
| # species1_molecular_weight = 18 # | ||
| # species1_ionic = False # | ||
| # # | ||
| # species2_name = NaCl # | ||
| # species2_mole_abundance = 1 # | ||
| # species2_molecular_weight = 58 # | ||
| # species2_ionic = True # | ||
| ####################################################################### | ||
| total_species = | ||
|
|
||
| species1_name = | ||
| species1_mole_abundance = | ||
| species1_molecular_weight = | ||
| species1_ionic = | ||
|
|
||
| [Parameters] | ||
|
|
||
| ####################################################################### | ||
| # Do you want to perform the Walden analysis # | ||
| # (it requires viscosity, conductivity AND density data)? # | ||
| # True = YES # | ||
| # False = NO # | ||
| # EXAMPLE: compute_walden = False # | ||
| # in this example the Walden analysis would NOT be performed # | ||
| ####################################################################### | ||
| compute_walden = | ||
|
|
||
| ####################################################################### | ||
| # Initial guess for VTF parameters A, B, C # | ||
| # A is the pre-exponential factor # | ||
| # B is the pseudo activation energy # | ||
| # C is the temperature of zero configurational entropy # | ||
| # EQUATION: Y = A * e^(-B/(R(T-C))) # | ||
| # EXAMPLE (and suggestes default values): # | ||
| # A = 1 # | ||
| # B = 4000 # | ||
| # C = 200 # | ||
| ####################################################################### | ||
| A = | ||
| B = | ||
| C = | ||
|
|
||
| ####################################################################### | ||
| # Relative weight of viscosity over conductivity in the Joint Fitting # | ||
| # (from 0 to 1, with 0.5 being equal weight) # | ||
| # Only needed if you provide BOTH viscosity and conductivity data # | ||
| # Needed because normally viscosity values are much higher in # | ||
| # magnitude respect to conductivity values # | ||
| # It could take a few iterations changing this value to get a good # | ||
| # joint fitting # | ||
| # Typical values range from 0.00005 to 0.1 # | ||
| # EXAMPLE (and suggested starting trial): w = 0.01 # | ||
| ####################################################################### | ||
| w = | ||
|
|
||
| ####################################################################### | ||
| # Define the temperature (in K) range in which to calculate the # | ||
| # predicted values from the VTF parameters obtained by the fitting # | ||
| # lower_temperature must be higher than the temperature of zero # | ||
| # configurational entropy # | ||
| # higher_temperature must be higher than lower_temperature # | ||
| # EXAMPLE (and suggested values): # | ||
| # lower_temperature = 260 # | ||
| # upper_temperature = 400 # | ||
| ####################################################################### | ||
| lower_temperature = | ||
| upper_temperature = | ||
|
|
||
| ####################################################################### | ||
| # Choose to use a temperature-dependent scale fiactor that will # | ||
| # be used to modity the VTF equation (ONLY FOR CONDUCTIVITY). # | ||
| # The scale factor is equal to 1/sqrt(T) and the CONDUCTIVITY # | ||
| # VTF equation becomes: σ = 1/sqrt(T) * A * e^(-B/(R(T-C))) # | ||
| # True = YES # | ||
| # False = NO # | ||
| # EXAMPLE: scale_factor = False # | ||
| # in this example the Scale Factor would NOT be used # | ||
| ####################################################################### | ||
| scale_factor = | ||
|
|
||
| ####################################################################### | ||
| # Specify the units in which your experimental data for viscosity # | ||
| # are expressed (1=mPa s; 2=Pa s; 3=cP; 4=P) # | ||
| # EXAMPLE: viscosity_unit_option = 1 # | ||
| ####################################################################### | ||
| viscosity_unit_option = | ||
|
|
||
| ####################################################################### | ||
| # Specify the units in which your experimental data for conductivity # | ||
| # are expressed (1=mS/cm; 2=S/cm) # | ||
| # EXAMPLE: conductivity_unit_option = 1 # | ||
| ####################################################################### | ||
| conductivity_unit_option = | ||
|
|
||
| ####################################################################### | ||
| # Specify the units in which your experimental data for density # | ||
| # are expressed (1=g/cm3; 2=kg/m3) # | ||
| # EXAMPLE: density_unit_option = 1 # | ||
| ####################################################################### | ||
| density_unit_option = | ||
|
|
||
|
|
||
|
|
||
| ####################################################################### | ||
| # # | ||
| # END # | ||
| # # | ||
| ####################################################################### |