-
Notifications
You must be signed in to change notification settings - Fork 0
/
config.ini
137 lines (120 loc) · 7.25 KB
/
config.ini
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
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 #
# #
#######################################################################