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thermocarbo.py
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Created
Wed, Aug 21, 17:22
Size
2 KB
Mime Type
text/x-python
Expires
Fri, Aug 23, 17:22 (2 d)
Engine
blob
Format
Raw Data
Handle
20065016
Attached To
rSPECMICP SpecMiCP / ReactMiCP
thermocarbo.py
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#!/usr/bin/env python
import
unittest
as
ut
import
sys
lib_directory
=
"@python_module_path@"
database_path
=
b
"@database_path@"
sys
.
path
.
insert
(
0
,
lib_directory
)
import
specmicp.database
as
database
import
specmicp.reaction_path
as
reaction_path
if
__name__
==
"__main__"
:
db
=
database
.
DatabaseManager
(
database_path
)
swapping
=
{
b
"H[+]"
:
b
"HO[-]"
,
b
"Si(OH)4"
:
b
"SiO(OH)3[-]"
}
db
.
swap_components
(
swapping
)
model
=
reaction_path
.
ReactionPathSimulation
()
m_c3s
=
0.7
m_c2s
=
0.3
wc
=
0.5
m_water
=
wc
*
((
3
*
56.08
+
60.08
)
*
m_c3s
+
(
2
*
56.08
+
60.08
)
*
m_c2s
)
*
1e-3
delta_h2co3
=
0.1
model
.
add_aqueous_species
(
b
"H2O"
,
m_water
/
18.015e-3
,
delta_h2co3
)
model
.
add_aqueous_species
(
b
"HCO3[-]"
,
0.0
,
delta_h2co3
)
model
.
add_aqueous_species
(
b
"HO[-]"
,
0.0
,
-
delta_h2co3
)
model
.
add_mineral
(
b
"C3S"
,
m_c3s
,
0.0
)
model
.
add_mineral
(
b
"C2S"
,
m_c2s
,
0.0
)
solver
=
reaction_path
.
ReactionPathSolver
(
model
,
db
)
solver
.
maximum_factorization_steps
=
1
solver
.
maximum_step_length
=
50
solver
.
use_jacobian_scaling
=
False
solver
.
charge_keeper
=
db
.
component_label_to_id
(
b
"HO[-]"
)
#solver.use_min_function()
#solver.use_fischer_burmeister()
totiter
=
0
totfact
=
0
header
=
"Reaction
\t
Return code
\t
Nb iterations
\t
Nb factorizations"
header
+=
"
\t
masswater
\t
pH"
for
i
in
range
(
1
,
db
.
nb_component
):
header
+=
"
\t
"
+
db
.
component_id_to_label
(
i
)
.
decode
()
for
i
in
range
(
db
.
nb_mineral
):
header
+=
"
\t
"
+
db
.
mineral_id_to_label
(
i
)
.
decode
()
print
(
header
)
nb_step
=
41
for
i
in
range
(
nb_step
):
solver
.
one_step
()
solution
=
solver
.
get_current_solution
()
output
=
"{0}
\t
{1}
\t
{2}
\t
{3}
\t
{4}
\t
{5}"
.
format
(
i
*
delta_h2co3
,
solver
.
return_code
(),
solver
.
number_iterations
(),
solver
.
number_factorizations
(),
solution
.
mass_water
(),
solution
.
pH
())
for
i
in
range
(
1
,
db
.
nb_component
):
output
+=
"
\t
{0}"
.
format
(
solution
.
total_aqueous_concentration
(
i
))
for
i
in
range
(
db
.
nb_mineral
):
output
+=
"
\t
{0}"
.
format
(
solution
.
moles_mineral
(
i
))
print
(
output
)
totiter
+=
solver
.
number_iterations
()
totfact
+=
solver
.
number_factorizations
()
print
(
"Average nb iterations : {0}"
.
format
(
totiter
/
nb_step
))
print
(
"Average nb factorizations : {0}"
.
format
(
totfact
/
nb_step
))
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