extend tests NRTL, UNIQUAC

HugoMVale · Mar 11, 2024 · 8c8274f · 8c8274f
1 parent ce790a1
commit 8c8274f
Showing 1 changed file with 37 additions and 8 deletions.
diff --git a/tests/thermo/test_acm.py b/tests/thermo/test_acm.py
@@ -17,13 +17,22 @@ def test_IdealSolution():
 
 
 def test_NRTL():
-    a = np.array([[0, -0.178], [1.963, 0]])
-    c = np.array([[0, 0.2974], [.2974, 0]])
-    m = NRTL(2, a=a, c=c)
-    T = 298.
-    x = np.array([0.252, 0.748])
-    # assert isclose(m.gE(T, x), 0.)
-    assert np.all(isclose(m.gamma(T, x), [1.93631838, 1.15376097], rtol=1e-6))
+    # water: 0
+    # ethanol: 1
+    N = 2
+    a = np.zeros((N, N))
+    b = np.zeros((N, N))
+    a[0, 1] = 3.4578
+    a[1, 0] = -0.8009
+    b[0, 1] = -586.0809
+    b[1, 0] = 246.18
+    m = NRTL(N, a, b)
+    T = 298.15
+    assert np.all(isclose(m.gamma(T, np.array([0., 1.])),
+                          [2.660317, 1.], rtol=1e-6))
+    assert np.all(isclose(m.gamma(T, np.array([1., 0.])),
+                          [1., 4.557085], rtol=1e-6))
+    assert isclose(m.Dgmix(T, np.array([0.5, 0.5])), -0.98183e3, rtol=1e-4)
 
 
 def test_UNIQUAC():
@@ -35,5 +44,25 @@ def test_UNIQUAC():
     m = UNIQUAC(N, q, r, b=b)
     x = np.array([.1311, .0330, .8359])
     T = 45 + 273.15
-    # assert isclose(m.gE(T, x), 0.)
     assert np.all(isclose(m.gamma(T, x), [7.15, 1.25, 1.06], rtol=2e-3))
+
+
+def test_UNIQUAC_2():
+    # water: 0
+    # ethanol: 1
+    N = 2
+    a = np.zeros((N, N))
+    b = np.zeros((N, N))
+    a[0, 1] = -2.4936
+    a[1, 0] = 2.0046
+    b[0, 1] = 756.9477
+    b[1, 0] = -728.9705
+    r = np.array([0.92, 2.1054])
+    q = np.array([1.3997, 1.9720])
+    m = UNIQUAC(N, q, r, a, b)
+    T = 298.15
+    assert np.all(isclose(m.gamma(T, np.array([0., 1.])),
+                          [2.698527, 1.], rtol=1e-2))
+    assert np.all(isclose(m.gamma(T, np.array([1., 0.])),
+                          [1., 4.604476], rtol=1e-2))
+    assert isclose(m.Dgmix(T, np.array([0.5, 0.5])), -0.98972e3, rtol=1e-2)