Added reference

b255e5c8 · Ian Bell · 73327b46 · b255e5c8
Commit b255e5c8 authored 2 years ago by Ian Bell
--- a/doc/source/models/model_potentials.ipynb
+++ b/doc/source/models/model_potentials.ipynb
@@ -38,7 +38,14 @@
    "         \\end{array}\\right.        \n",
    "$\n",
    "\n",
-    "from which an EOS can be developed by correlating results from molecular simulation."
+    "from which an EOS can be developed by correlating results from molecular simulation. The EOS is from:\n",
+    "\n",
+    " Rodolfo Espíndola-Heredia, Fernando del Río and Anatol Malijevsky\n",
+    " Optimized equation of the state of the\n",
+    " square-well fluid of variable range based on\n",
+    " a fourth-order free-energy expansion\n",
+    " J. Chem. Phys. 130, 024509 (2009); https://doi.org/10.1063/1.3054361\n",
+    " "
   ]
  },
  {

 %% Cell type:markdown id:940cc903 tags:

 # Model Potentials

 These EOS for model potentials are useful for understanding theory, and capture some (but perhaps not all) of the physics of "real" fluids.

 %% Cell type:code id:f5463428 tags:

 ``` python
 import teqp
 teqp.__version__
 ```

 %% Cell type:markdown id:bf22ac3d tags:

 ## Square-well

 The potential is defined by

 $
 V(r) = \left\lbrace \begin{array}{cc}
         \infty & r < \sigma \\
         -\varepsilon & \sigma < r < \lambda\sigma \\
         0 & r > \lambda \sigma
         \end{array}\right.
 $

-from which an EOS can be developed by correlating results from molecular simulation.
+from which an EOS can be developed by correlating results from molecular simulation. The EOS is from:
+
+ Rodolfo Espíndola-Heredia, Fernando del Río and Anatol Malijevsky
+ Optimized equation of the state of the
+ square-well fluid of variable range based on
+ a fourth-order free-energy expansion
+ J. Chem. Phys. 130, 024509 (2009); https://doi.org/10.1063/1.3054361
+

 %% Cell type:code id:435a84a9 tags:

 ``` python
 m = {
  "kind": "SW_EspindolaHeredia2009",
  "model": {
      "lambda": 1.3
  }
 }
 model = teqp.make_model(m)
 ```

 %% Cell type:markdown id:f0caf9ea tags:

 ## EXP-6

 %% Cell type:code id:dc38b705 tags:

 ``` python
 m = {
  "kind": "EXP6_Kataoka1992",
  "model": {
      "alpha": 12
  }
 }
 model = teqp.make_model(m)
 ```

 %% Cell type:markdown id:b87cbd05 tags:

 ## Lennard-Jones Fluid

 The EOS for Lennard-Jones is that from Thol et al.

 %% Cell type:code id:739e3e2b tags:

 ``` python
 m = {
  "kind": "LJ126_TholJPCRD2016",
  "model": {}
 }
 model = teqp.make_model(m)
 ```

 %% Cell type:markdown id:fad87158 tags:

 ## Two-Center Lennard-Jones Fluid

 %% Cell type:code id:ae5646de tags:

 ``` python
 m = {
  'kind': '2CLJF-Dipole',
  'model': {
      "author": "2CLJF_Lisal",
      'L^*': 0.5,
      '(mu^*)^2': 0.1
  }
 }
 model = teqp.make_model(m)

 m = {
  'kind': '2CLJF-Quadrupole',
  'model': {
      "author": "2CLJF_Lisal",
      'L^*': 0.5,
      '(mu^*)^2': 0.1
  }
 }
 model = teqp.make_model(m)
 ```