added column width rad/T

added diffusion constants

isotables/isotopapp/templates/diffusion.html

@@ -0,0 +1,29 @@
+{% extends 'base.html' %}
+{% block content %}
+
+<div class="container">
+    <h1>Diffusion coefficient</h1>
+  <h2>  {{ standard_name|safe }} </h2>
+    <table class="table w-auto table-responsive-sm table-striped table-hover table-bordered">
+        <caption>
+          Holz et al. Phys. Chem. Chem. Phys., 2000, 2, 4740-4742
+        </caption>
+        <thead class="table-dark">
+        <tr>
+            <th scope="col">T/K</th>
+            <th scope="col">T/°C</th>
+            <th scope="col">D/m²s⁻¹</th>
+        </tr>
+        </thead>
+        <tbody>
+
+        <tr>
+            <td>{{ temperature_kelvin|stringformat:".2f" }}</td>
+            <td>{{ temperature_celsius|stringformat:".2f" }}</td>
+            <td>{{ diffusion_constant|stringformat:".3e" }}</td>
+        </tr>
+
+        </tbody>
+    </table>
+</div>
+{% endblock %}

isotables/isotopapp/templates/result.html

@@ -1,5 +1,4 @@
 {% extends 'base.html' %}
-
 {% block content %}
 
 <div class="container">

isotables/isotopapp/templates/sfg.html

@@ -1,6 +1,7 @@
 {% extends 'base.html' %}
 {% block content %}
 <div class="container text-left">
+    <form action="diffusion" id="diffusion_form">
     <h1>SFG Position Calculator</h1>
 
     <form action="position">
@@ -49,15 +50,27 @@
                         <option value="magnex_profile.dat">Magnex</option>
                 </select>
             </div>
-        </div>
-        <div class="row row-cols-6">
-            <label class="form-label">Gradient in T/m:<br>(assuming &#x2300;5mm)</label>
-<!--            <div class="col"><input type="number" name="gradient" class="form-control" step="any"
-                                    placeholder="Gradient in T/m"></div>-->
             <div class="col">
                 <button type="submit" name="gradient_search" class="btn btn-primary btn-sm">Get position</button>
             </div>
         </div>
+        <div class="row row-cols-6">
+            <div class="col">
+              <select name="standard" class="form-select" size="1" form="diffusion_form">
+                        <option value="h2o">D(H2O)</option>
+                        <option value="tetradecane">D(Tetradecane)</option>
+                        <option value="pentanol">D(Pentanol)</option>
+                        <option value="dodecane">D(Dodecane)</option>
+                        <option value="dioxane">D(Dioxane)</option>
+                        <option value="dmso">D(DMSO)</option>
+                </select>
+            </div>
+            <div class="col">
+                <input type="number" name="temperature" class="form-control" step="any" placeholder="T/K" form="diffusion_form"></div>
+            <div class="col">
+                <button type="submit" name="diffusion_search" class="btn btn-primary btn-sm" form="diffusion_form">Get diffusion coefficient</button>
+            </div>
+        </div>
     </form>
 </div>
 <div>

isotables/isotopapp/urls.py

@@ -5,6 +5,7 @@ urlpatterns = [
                path('result/', views.result, name='result'),
                path('sfg', views.sfg, name='sfg'),
                path('position/', views.position, name='position'),
+               path('diffusion/', views.diffusion, name='diffusion'),
                ]
 
 

isotables/isotopapp/views.py

@@ -280,3 +280,38 @@ def position(request):
                                              "div_table": div_table})
 
 
+def diff(c1, c2, temp_Kelvin):
+    return 1e-9*np.exp(c1+c2*1000/temp_Kelvin)
+
+def diffusion(request):
+    standard = request.GET.get("standard")
+    temperature = float(request.GET.get("temperature"))
+    if standard == "h2o":
+        diffusion_constant = 1.635e-8*(temperature/215.05-1)**2.063
+        standard_name = "H<sub>2</sub>O"
+    elif standard == "tetradecane":
+        diffusion_constant = diff(5.6286, -1.8726, temperature)
+        standard_name = "Tetradecane"
+    elif standard == "cyclohexane":
+        diffusion_constant = diff(5.8765, -1.6477, temperature)
+        standard_name = "Cyclohexane"
+    elif standard == "dioxane":
+        diffusion_constant = diff(5.7064, -1.6754, temperature)
+        standard_name = "Dioxane"
+    elif standard == "dodecane":
+        diffusion_constant = diff(5.3193 , -1.6483, temperature)
+        standard_name = "Dodecane"
+    elif standard == "dmso":
+        diffusion_constant = diff(5.6991 , -1.7927, temperature)
+        standard_name = "DMSO"
+    elif standard == "pentanol":
+        diffusion_constant = diff(8.4847, -2.9018, temperature)
+        standard_name = "Pentanol"
+
+
+
+
+    return render(request, 'diffusion.html', {'standard_name': standard_name,
+                                              'temperature_kelvin': temperature,
+                                              'temperature_celsius': temperature-273.15,
+                                              'diffusion_constant': diffusion_constant})