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@flotang-gtt
Last active January 11, 2024 10:49
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The original slag heating example, slimmed down but not including any multiprocessing
#> Initialization and general setup
import os
from pathlib import Path
import numpy as np
from collections import OrderedDict
import chemapp as ca
from chemapp.friendly import (
Info,
StreamCalculation as casc,
ThermochemicalSystem as cats,
EquilibriumCalculation as caec,
Units as cau,
TemperatureUnit,
PressureUnit,
VolumeUnit,
AmountUnit,
EnergyUnit,
Status,
)
from chemapp.core import (
LimitVariable,
ChemAppError,
)
#> Load data file
cst_file = Path("SlagHeating.cst")
# load the database file
cats.load(cst_file)
#> Units setup
# It is possible to change the units before retrieving results, or in between making multiple inputs. However, mixed
# unit input is currently not generated automatically.
cau.set(
T = TemperatureUnit.C,
P = PressureUnit.atm,
V = VolumeUnit.dm3,
A = AmountUnit.gram,
E = EnergyUnit.J
)
#> Fixed conditions
# setting general boundary conditions of the calculation(s)
casc.set_eq_P(1.0)
#> Stream setup
# Create streams. The names are defaults of "#1", "#2", ...
# Feel free to make these more reasonable, but take care to edit everywhere they are used
casc.create_st(name="#1", T=25, P=1)
#> Variable conditions
# original condition for T was 1500.0, which would not include 1500.0.
# Increasing it by 20.0 yields the inclusive upper boundary.
T_range = np.arange(1400.0, 1520.0, 20.0)
# we keep the results in an OrderedDict, to access by variable value
# if wanted, the .values() attribute of results can be easily used like a list.
results = OrderedDict()
#> Calculation
for T in T_range:
# set incoming amounts
# since this is a calculation with initial conditions, input needs to be made
# using phase constituents
casc.set_IA_pc("#1", "Al2O3_gamma(s)", "Al2O3_gamma(s)", 15.0)
casc.set_IA_pc("#1", "CaO_Lime(s)", "CaO_Lime(s)", 33.0)
casc.set_IA_pc("#1", "MgO_periclase(s)", "MgO_periclase(s)", 15.0)
casc.set_IA_pc("#1", "SiO2_Quartz(l)(s)", "SiO2_Quartz(l)(s)", 37.0)
casc.set_IA_pc("#1", "FeO_Wustite(s)", "FeO_Wustite(s)", 0.001)
casc.set_IA_pc("#1", "Fe2O3_hematite(s)", "Fe2O3_hematite(s)", 0.001)
casc.set_IA_pc("#1", "Cr2O3_solid(s)", "Cr2O3_solid(s)", 0.001)
casc.set_IA_pc("#1", "MnO_solid(s)", "MnO_solid(s)", 0.001)
casc.set_IA_pc("#1", "TiO2_Rutile(s)", "TiO2_Rutile(s)", 0.001)
casc.set_IA_pc("#1", "K2O_solid(s)", "K2O_solid(s)", 0.001)
casc.set_IA_pc("#1", "Na2O_Solid-A(s)", "Na2O_Solid-A(s)", 0.001)
casc.set_IA_pc("#1", "V2O5_solid(s)", "V2O5_solid(s)", 0.001)
casc.set_IA_pc("#1", "NiO_solid(s)", "NiO_solid(s)", 0.001)
casc.set_IA_pc("#1", "Cu2O_solid(s)", "Cu2O_solid(s)", 0.001)
casc.set_IA_pc("#1", "Ni3S2_Solid_I(s)", "Ni3S2_Solid_I(s)", 0.001)
casc.set_IA_pc("#1", "Cu2S_Chalcocite(s)", "Cu2S_Chalcocite(s)", 0.001)
casc.set_IA_pc("#1", "FeS_solid(s)", "FeS_solid(s)", 0.001)
casc.set_IA_pc("#1", "S_alpha_orthorhombic_(s)", "S_alpha_orthorhombic_(s)", 0.001)
try:
# calculate
casc.calculate_eq()
#fetch results
results[T] = casc.get_result_object()
except ChemAppError as c_err:
print(f"[<T> = { T }] ChemApp Error {c_err.errno}:")
print(c_err)
# change this if you want to capture a calculation error
# maybe input a dummy value (or other, adequate replacements?):
# results[T] = None
pass
print("End of the Python script.")
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