Merge pull request #184 from BioSTEAMDevelopmentGroup/EOS-mixture

EOS mixture
BioSTEAMDevelopmentGroup · Jan 28, 2024 · d5ab5cd · d5ab5cd
2 parents 157ebf8 + 35d29da
commit d5ab5cd
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diff --git a/biosteam/units/stirred_tank_reactor.py b/biosteam/units/stirred_tank_reactor.py
@@ -393,24 +393,24 @@ class AeratedBioreactor(StirredTankReactor):
     >>> R1.show()
     AeratedBioreactor: R1
     ins...
-    [0] feed
+    [0] feed  
         phase: 'l', T: 305.15 K, P: 101325 Pa
         flow (kmol/hr): Water    6.66e+03
                         Glucose  139
-    [1] air
+    [1] air  
         phase: 'g', T: 305.15 K, P: 101325 Pa
-        flow (kmol/hr): O2  730
-                        N2  2.75e+03
+        flow (kmol/hr): O2  1.05e+03
+                        N2  3.93e+03
     outs...
-    [0] vent
+    [0] vent  
         phase: 'g', T: 305.15 K, P: 101325 Pa
-        flow (kmol/hr): Water  109
+        flow (kmol/hr): Water  136
                         CO2    416
-                        O2     314
-                        N2     2.75e+03
-    [1] product
+                        O2     629
+                        N2     3.93e+03
+    [1] product  
         phase: 'l', T: 305.15 K, P: 101325 Pa
-        flow (kmol/hr): Water    6.97e+03
+        flow (kmol/hr): Water    6.94e+03
                         Glucose  69.4
     
     """

diff --git a/docs/tutorial/Building_a_biorefinery.ipynb b/docs/tutorial/Building_a_biorefinery.ipynb
diff --git a/docs/tutorial/Convergence.ipynb b/docs/tutorial/Convergence.ipynb
diff --git a/docs/tutorial/Creating_a_System.ipynb b/docs/tutorial/Creating_a_System.ipynb
diff --git a/docs/tutorial/Phase_equilibrium.ipynb b/docs/tutorial/Phase_equilibrium.ipynb
@@ -616,7 +616,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.9.16"
+   "version": "3.11.4"
   }
  },
  "nbformat": 4,

diff --git a/docs/tutorial/Property_packages.ipynb b/docs/tutorial/Property_packages.ipynb
@@ -32,14 +32,14 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "### Creating chemicals"
+    "## Creating chemicals"
    ]
   },
   {
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "We can first start by defining the common chemicals already in the data base:"
+    "Here is a demonstrative example of how to create chemicals from the databank and define new chemicals. The assumptions used here are reasonable but may not be accurate depending on the lignocellulosic feedstock:"
    ]
   },
   {
@@ -138,7 +138,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "### Mixture objects"
+    "## Mixture objects"
    ]
   },
   {
@@ -157,8 +157,7 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "Mixture(\n",
-      "    rule='ideal', ...\n",
+      "IdealMixture(...\n",
       "    include_excess_energies=False\n",
       ")\n"
      ]
@@ -167,7 +166,7 @@
    "source": [
     "# Note that the mixture defaults to ideal mixing rules (weighted by mol)\n",
     "# and excess energies are ignored by default\n",
-    "mixture = tmo.Mixture.from_chemicals(chemicals)\n",
+    "mixture = tmo.IdealMixture.from_chemicals(chemicals)\n",
     "mixture.show()"
    ]
   },
@@ -264,7 +263,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "### Thermo objects"
+    "## Thermo objects"
    ]
   },
   {
@@ -285,8 +284,7 @@
      "text": [
       "Thermo(\n",
       "    chemicals=CompiledChemicals([Water, Ethanol, Octane, Glucose, Sucrose, H3PO4, P4O10, CO2, O2, Cellulose, Hemicellulose, Lignin, Flocculant, Solids, DryYeast, CaO, Ash]),\n",
-      "    mixture=Mixture(\n",
-      "        rule='ideal', ...\n",
+      "    mixture=IdealMixture(...\n",
       "        include_excess_energies=False\n",
       "    ),\n",
       "    Gamma=DortmundActivityCoefficients,\n",
@@ -319,8 +317,7 @@
      "text": [
       "Thermo(\n",
       "    chemicals=CompiledChemicals([Water, Ethanol, Octane, Glucose, Sucrose, H3PO4, P4O10, CO2, O2, Cellulose, Hemicellulose, Lignin, Flocculant, Solids, DryYeast, CaO, Ash]),\n",
-      "    mixture=Mixture(\n",
-      "        rule='ideal', ...\n",
+      "    mixture=IdealMixture(...\n",
       "        include_excess_energies=False\n",
       "    ),\n",
       "    Gamma=DortmundActivityCoefficients,\n",
@@ -335,6 +332,13 @@
     "tmo.settings.get_thermo()"
    ]
   },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "### More rigorous thermodynamic calculations"
+   ]
+  },
   {
    "cell_type": "markdown",
    "metadata": {},
@@ -360,7 +364,7 @@
    ],
    "source": [
     "# Without Poyinting correction factors, the dew point is high\n",
-    "tmo.settings.set_thermo(['Butanol', 'CO2'])\n",
+    "tmo.settings.set_thermo(['Butanol', 'CO2'], cache=True)\n",
     "eq = tmo.equilibrium\n",
     "s = tmo.Stream(None, Butanol=1, CO2=10, P=1e7)\n",
     "s.dew_point_at_P()"
@@ -384,11 +388,68 @@
    ],
    "source": [
     "# With Poyinting correction factors, the dew point is lower\n",
-    "tmo.settings.set_thermo(['Butanol', 'CO2'], PCF=eq.IdealGasPoyintingCorrectionFactors)\n",
+    "tmo.settings.set_thermo(['Butanol', 'CO2'], cache=True, PCF=eq.IdealGasPoyintingCorrectionFactors)\n",
     "s = tmo.Stream(None, Butanol=1, CO2=10, P=1e7)\n",
     "s.dew_point_at_P()"
    ]
   },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "You may need more rigorous mixing rules and phase equilibrium for high-pressure processes. BioSTEAM features a wide selection of equations of state for estimating excess free energies and fugacity coefficients:"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 10,
+   "metadata": {},
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "H_ideal_gas: -306734\n",
+      "MultiStream: ideal_gas\n",
+      "phases: ('g', 'l'), T: 160 K, P: 1e+07 Pa\n",
+      "composition (%): (g) H2   8.55\n",
+      "                     N2   91\n",
+      "                     CO2  0.495\n",
+      "                     ---  236 kg/hr\n",
+      "                 (l) H2   2.39e-06\n",
+      "                     N2   13\n",
+      "                     CO2  87\n",
+      "                     ---  505 kg/hr\n",
+      "H_eos: -499936\n",
+      "MultiStream: eos\n",
+      "phases: ('g', 'l'), T: 160 K, P: 1e+07 Pa\n",
+      "composition (%): (g) H2   7.75\n",
+      "                     N2   90.3\n",
+      "                     CO2  1.94\n",
+      "                     ---  260 kg/hr\n",
+      "                 (l) H2   2.51e-06\n",
+      "                     N2   9.43\n",
+      "                     CO2  90.6\n",
+      "                     ---  480 kg/hr\n"
+     ]
+    }
+   ],
+   "source": [
+    "chemicals = tmo.Chemicals(['H2', 'N2', 'CO2', 'H2O'])\n",
+    "tmo.settings.set_thermo(chemicals)\n",
+    "s_ideal_gas = tmo.Stream('ideal_gas', H2=10, N2=10, CO2=10, phase='g')\n",
+    "s_ideal_gas.vle(T=160, P=1e7)\n",
+    "print('H_ideal_gas:', round(s_ideal_gas.H))\n",
+    "s_ideal_gas.show('cwt')\n",
+    "\n",
+    "mixture = tmo.SRKMixture.from_chemicals(chemicals) # Soave-Redlich-Kuang EOS\n",
+    "tmo.settings.set_thermo(chemicals, mixture=mixture, Phi=tmo.SRKFugacityCoefficients)\n",
+    "s_eos = tmo.Stream('eos', H2=10, N2=10, CO2=10, phase='g')\n",
+    "s_eos.vle(T=160, P=1e7)\n",
+    "print('H_eos:', round(s_eos.H))\n",
+    "s_eos.show('cwt')\n"
+   ]
+  },
   {
    "cell_type": "markdown",
    "metadata": {},
@@ -429,7 +490,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.9.16"
+   "version": "3.11.4"
   }
  },
  "nbformat": 4,