Added modular functions to model the production of Green Steel:

hopp/simulation/technologies/steel/enthalpy_functions.py

@@ -19,36 +19,55 @@
     H_t: Enthalpy of element at given temp (kj/g)
 '''
 
-def h2_enthalpy_1(T):
+def h2_enthalpy(T):
     mol_weight_H2=2.01588 #in grams# T1 and T2 should be in the range of 298-1000 K <br>
-    t=T/1000 
-    A=33.066718 
-    B=-11.363417
-    C=11.432816 
-    D=-2.772874 
-    E=-0.158558 
-    F=-9.980797 
-    G=172.707974 
-    H=0  
-    H_t=A*t +(B*t*t)/2 +(C*t*t*t)/3 + (D*t*t*t*t)/4-(E/t)+F-H 
-    return H_t 
-def h2_enthalpy_2(T):
-    mol_weight_H2=2.01588#T in range 1000-2500 K 
-    t=T/1000 
-    A=18.563083 
-    B=12.257357 
-    C=-2.859786  
-    D=0.268238 
-    E=1.977990 
-    F=-1.147438 
-    G=156.288133 
-    H=0 
-    H_t=(A*t +(B*t**2)/2 +(C*t**3)/3 + (D*t**4)/4-(E/t)+F-H)/mol_weight_H2 
-    return H_t 
+    if T < 298 or T > 2500:
+        raise ValueError(f"Inputted temperatute {T} for hydrogen gas is out of range of 298-2500 K")
+
+    if T < 1000: #h2_1 # T1 and T2 should be in the range of 298-1000 K <br>
+        t=T/1000 
+        A=33.066718 
+        B=-11.363417
+        C=11.432816 
+        D=-2.772874 
+        E=-0.158558 
+        F=-9.980797 
+        G=172.707974 
+        H=0  
+        H_t=(A*t +(B*t*t)/2 +(C*t*t*t)/3 + (D*t*t*t*t)/4-(E/t)+F-H)/mol_weight_H2
+
+    if T >= 1000: #h2_2 #T in range 1000-2500 K 
+        t=T/1000 
+        A=18.563083 
+        B=12.257357 
+        C=-2.859786  
+        D=0.268238 
+        E=1.977990 
+        F=-1.147438 
+        G=156.288133 
+        H=0 
+        H_t=(A*t +(B*t**2)/2 +(C*t**3)/3 + (D*t**4)/4-(E/t)+F-H)/mol_weight_H2 
+
+    return H_t
+
+#def h2_enthalpy_2(T):
+    #mol_weight_H2=2.01588#T in range 1000-2500 K 
+    #t=T/1000 
+    #A=18.563083 
+    #B=12.257357 
+    #C=-2.859786  
+    #D=0.268238 
+    #E=1.977990 
+    #F=-1.147438 
+    #G=156.288133 
+    #H=0 
+    #H_t=(A*t +(B*t**2)/2 +(C*t**3)/3 + (D*t**4)/4-(E/t)+F-H)/mol_weight_H2 
+    #return H_t 
 ### Water enthalpy coefficients
 
-def h2o_enthalpy(T):
-    mol_weight_H2O=18.0153 
+def h2o_enthalpy(T): # 500-1700
+
+    mol_weight_H2O=18.0153  
     t=T/1000 
     A=30.09200  
     B=6.832514 
@@ -59,36 +78,59 @@ def h2o_enthalpy(T):
     G=223.3967 
     H=-241.8264 
     H_t=(A*t +(B*t*t)/2 +(C*t*t*t)/3 + (D*t*t*t*t)/4-(E/t)+F-H)/mol_weight_H2O 
+
     return H_t 
 
-def fe_enthalpy_1(T):#298-1809 K
-    mol_weight_fe=55.845 #in grams
-    t=T/1000
-    A=23.97449
-    B=8.367750
-    C=0.000277
-    D=-0.000088
-    E=-0.000005
-    F=0.268027
-    G=62.06336
-    H=7.788015    
-    H_t=(A*t +(B*t*t)/2 +(C*t*t*t)/3 + (D*t*t*t*t)/4-(E/t)+F-H)/mol_weight_fe
-    return H_t
-def fe_enthalpy_2(T):#1809 - 3133K
+
+
+def fe_enthalpy(T):#298-1809 K
     mol_weight_fe=55.845 #in grams
-    t=T/1000
-    A=46.02400
-    B=-1.88467*10**(-8)
-    C=6.094750*10**(-9)
-    D=-6.640301*10**(-10)
-    E=-0.8246121*10**(-9)
-    F=-10.80543
-    G=72.54094
-    H=12.39052  
-    H_t=(A*t +(B*t*t)/2 +(C*t*t*t)/3 + (D*t*t*t*t)/4-(E/t)+F-H)/mol_weight_fe
+
+    if T < 298 or T > 3133:
+        raise ValueError(f"Inputted temperatute {T} for iron is out of range of 298-3133 K")
+
+    if T < 1809: #fe_1 298-1809 K
+        t=T/1000
+        A=23.97449
+        B=8.367750
+        C=0.000277
+        D=-0.000088
+        E=-0.000005
+        F=0.268027
+        G=62.06336
+        H=7.788015    
+        H_t=(A*t +(B*t*t)/2 +(C*t*t*t)/3 + (D*t*t*t*t)/4-(E/t)+F-H)/mol_weight_fe
+
+    if T >= 1809: #fe_2 1809 - 3133K
+        t=T/1000
+        A=46.02400
+        B=-1.88467*10**(-8)
+        C=6.094750*10**(-9)
+        D=-6.640301*10**(-10)
+        E=-0.8246121*10**(-9)
+        F=-10.80543
+        G=72.54094
+        H=12.39052  
+        H_t=(A*t +(B*t*t)/2 +(C*t*t*t)/3 + (D*t*t*t*t)/4-(E/t)+F-H)/mol_weight_fe
+
     return H_t
+
+#def fe_enthalpy_2(T):#1809 - 3133K
+    #mol_weight_fe=55.845 #in grams
+    #t=T/1000
+    #A=46.02400
+    #B=-1.88467*10**(-8)
+    #C=6.094750*10**(-9)
+    #D=-6.640301*10**(-10)
+    #E=-0.8246121*10**(-9)
+    #F=-10.80543
+    #G=72.54094
+    #H=12.39052  
+    #H_t=(A*t +(B*t*t)/2 +(C*t*t*t)/3 + (D*t*t*t*t)/4-(E/t)+F-H)/mol_weight_fe
+    #return H_t
+
 def feo_enthalpy(T):
-    mol_weight_feo=71.844 #in grams
+    mol_weight_feo=71.844 #in grams 298-1650
     t=T/1000
     A=45.75120
     B=18.78553
@@ -100,8 +142,9 @@ def feo_enthalpy(T):
     H=-272.0441
     H_t=(A*t +(B*t*t)/2 +(C*t*t*t)/3 + (D*t*t*t*t)/4-(E/t)+F-H)/mol_weight_feo
     return H_t
+
 def al2o3_enthalpy(T):
-    mol_weight_al2o3=101.9613 #in grams    
+    mol_weight_al2o3=101.9613 #in grams 298-2327
     t=T/1000
     A=106.0880
     B=36.33740
@@ -113,8 +156,9 @@ def al2o3_enthalpy(T):
     H=-1662.300  
     H_t=(A*t +(B*t*t)/2 +(C*t*t*t)/3 + (D*t*t*t*t)/4-(E/t)+F-H)/mol_weight_al2o3
     return H_t
+
 def sio2_enthalpy(T):
-    mol_weight_Sio2=60.0843 #in grams
+    mol_weight_Sio2=60.0843 #in grams 847-1996
     t=T/1000
     A=58.75
     B=10.279
@@ -126,8 +170,9 @@ def sio2_enthalpy(T):
     H=-910.8568   
     H_t=(A*t +(B*t*t)/2 +(C*t*t*t)/3 + (D*t*t*t*t)/4-(E/t)+F-H)/mol_weight_Sio2
     return H_t
+
 def mgo_enthalpy(T):
-    mol_weight_mgo=40.3044 #in grams
+    mol_weight_mgo=40.3044 #in grams 298-3105
     t=T/1000
     A=47.25995
     B=5.681621
@@ -139,8 +184,9 @@ def mgo_enthalpy(T):
     H=-601.2408
     H_t=(A*t +(B*t*t)/2 +(C*t*t*t)/3 + (D*t*t*t*t)/4-(E/t)+F-H)/mol_weight_mgo
     return H_t
+
 def cao_enthalpy(T):
-    mol_weight_cao=56.077#in grams
+    mol_weight_cao=56.077#in grams 298-3200
     t=T/1000
     A=49.95403
     B=4.887916
@@ -152,32 +198,52 @@ def cao_enthalpy(T):
     H=-635.0894
     H_t=(A*t +(B*t*t)/2 +(C*t*t*t)/3 + (D*t*t*t*t)/4-(E/t)+F-H)/mol_weight_cao
     return H_t
-def ch4_enthalpy_1(T):# T in the range 298-1000 K
-    mol_weight_CH4=16.04 # in grams
-    t=T/1000
-    A=-0.703029
-    B=108.4773
-    C=-42.52157
-    D=5.862788
-    E=0.678565
-    F=-76.84376
-    G=158.7163
-    H=-74.87310
-    H_t=(A*t +(B*t**2)/2 +(C*t**3)/3 + (D*t**4)/4-(E/t)+F-H)/mol_weight_CH4
-    return H_t
-def ch4_enthalpy_2(T):# T in range 1300-6000 K
+
+def ch4_enthalpy(T):# T in the range 298-1000 K
     mol_weight_CH4=16.04 # in grams
-    t=T/1000
-    A=85.81217
-    B=11.26467
-    C=-2.114146
-    D=0.138190
-    E=-26.42221
-    F=-153.5327
-    G=224.4143
-    H=-74.87310
-    H_t=(A*t +(B*t**2)/2 +(C*t**3)/3 + (D*t**4)/4-(E/t)+F-H)/mol_weight_CH4
+    if T < 298 or T > 6000:
+        raise ValueError(f"Inputted temperatute {T} for methane gas is out of range of 298-6000 K")
+
+    if T <= 1000: #1 298-1300 K
+        t=T/1000
+        A=-0.703029
+        B=108.4773
+        C=-42.52157
+        D=5.862788
+        E=0.678565
+        F=-76.84376
+        G=158.7163
+        H=-74.87310
+        H_t=(A*t +(B*t**2)/2 +(C*t**3)/3 + (D*t**4)/4-(E/t)+F-H)/mol_weight_CH4
+
+    if T >1300: #2 1300-6000 K
+        t=T/1000
+        A=85.81217
+        B=11.26467
+        C=-2.114146
+        D=0.138190
+        E=-26.42221
+        F=-153.5327
+        G=224.4143
+        H=-74.87310
+        H_t=(A*t +(B*t**2)/2 +(C*t**3)/3 + (D*t**4)/4-(E/t)+F-H)/mol_weight_CH4
+
     return H_t
+
+#def ch4_enthalpy_2(T):# T in range 1300-6000 K
+    #mol_weight_CH4=16.04 # in grams
+    #t=T/1000
+    #A=85.81217
+    #B=11.26467
+    #C=-2.114146
+    #D=0.138190
+    #E=-26.42221
+    #F=-153.5327
+    #G=224.4143
+    #H=-74.87310
+    #H_t=(A*t +(B*t**2)/2 +(C*t**3)/3 + (D*t**4)/4-(E/t)+F-H)/mol_weight_CH4
+    #return H_t
+
 def c_enthalpy(T):# T in the range 298-1000 K
     mol_weight_C=12.017 # in grams
     t=T/1000

tests/hopp/test_steel/test_enthalpy_functions.py

@@ -0,0 +1,100 @@
+import pytest
+import hopp.simulation.technologies.steel.enthalpy_functions as ep_f
+
+def test_h2_enthalpy_upper_function():
+
+    temp = 1500
+
+    assert pytest.approx(ep_f.h2_enthalpy(temp),.01) == 18.002
+
+def test_h2_enthalpy_lower_function():
+
+    temp = 500
+
+    assert pytest.approx(ep_f.h2_enthalpy(temp),.01) == 2.91
+
+def test_h2_enthalpy_error_function():
+
+    temp = 0
+
+    with pytest.raises(ValueError):ep_f.h2_enthalpy(temp)
+
+
+def test_h2o_enthalpy_function():
+
+    temp = 1000
+
+    assert pytest.approx(ep_f.h2o_enthalpy(temp),.01) == 1.443
+
+def test_fe_enthalpy_upper_function():
+
+    temp = 2000
+
+    assert pytest.approx(ep_f.fe_enthalpy(temp),.01) == 1.23
+
+def test_fe_enthalpy_lower_function():
+
+    temp = 1000
+
+    assert pytest.approx(ep_f.fe_enthalpy(temp),.01) == .369
+
+
+def test_fe_enthalpy_error_function():
+
+    temp = 0
+
+    with pytest.raises(ValueError):ep_f.fe_enthalpy(temp)
+
+def test_feo_enthalpy_function():
+
+    temp = 1000
+
+    assert pytest.approx(ep_f.feo_enthalpy(temp),.01) == .5394
+
+def test_al2o3_enthalpy_function():
+
+    temp = 1000
+
+    assert pytest.approx(ep_f.al2o3_enthalpy(temp),.01) == .781
+
+def test_sio2_enthalpy_function():
+
+    temp = 1000
+
+    assert pytest.approx(ep_f.sio2_enthalpy(temp),.01) == .754
+
+def test_mgo_enthalpy_function():
+
+    temp = 1000
+
+    assert pytest.approx(ep_f.mgo_enthalpy(temp),.01) == .818
+
+def test_cao_enthalpy_function():
+
+    temp = 1000
+
+    assert pytest.approx(ep_f.cao_enthalpy(temp),.01) == .628
+
+def test_ch4_enthalpy_upper_function():
+
+    temp = 1500
+
+    assert pytest.approx(ep_f.ch4_enthalpy(temp),.01) == 4.87
+
+def test_ch4_enthalpy_lower_function():
+
+    temp = 1000
+
+    assert pytest.approx(ep_f.ch4_enthalpy(temp),.01) == 2.38
+
+def test_ch4_enthalpy_error_function():
+
+    temp = 0
+
+    with pytest.raises(ValueError):ep_f.ch4_enthalpy(temp)
+
+def test_c_enthalpy_lower_function():
+
+    temp = 900
+
+    assert pytest.approx(ep_f.ch4_enthalpy(temp),.01) == 1.945