Docs for PC-SAFT

doc/source/models/PCSAFT.ipynb

@@ -2,21 +2,81 @@
  "cells": [
   {
    "cell_type": "markdown",
-   "id": "df447d16",
+   "id": "f406bbb5",
    "metadata": {},
    "source": [
-    "# Cubic EOS\n",
+    "# PC-SAFT\n",
     "\n",
-    "Something about cubic EOS"
+    "The PC-SAFT implementation in teqp is based on the implementation of Gross and Sadowski (https://doi.org/10.1021/ie0003887), with the typo from their paper fixed.  It does NOT include the association contribution, only the dispersive contributions.\n",
+    "\n",
+    "The model in teqp requires the user to specify the values of ``sigma``, ``epsilon/kB``, and ``m`` for each substance.  A very few substances are hardcoded in teqp, for testing purposes.  "
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": null,
-   "id": "9a884dab",
+   "execution_count": 7,
+   "id": "7bbd7129",
    "metadata": {},
    "outputs": [],
-   "source": []
+   "source": [
+    "import teqp\n",
+    "\n",
+    "TeXkey = 'Gross-IECR-2001'\n",
+    "ms = [1.0, 1.6069, 2.0020]\n",
+    "eoverk = [150.03, 191.42, 208.11]\n",
+    "sigmas = [3.7039, 3.5206, 3.6184]\n",
+    "\n",
+    "coeffs = []\n",
+    "for i in range(len(ms)):\n",
+    "    c = teqp.SAFTCoeffs()\n",
+    "    c.m = ms[i]\n",
+    "    c.epsilon_over_k = eoverk[i]\n",
+    "    c.sigma_Angstrom = sigmas[i]\n",
+    "    coeffs.append(c)\n",
+    "    \n",
+    "model = teqp.PCSAFTEOS(coeffs)"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "578630c8",
+   "metadata": {},
+   "source": [
+    "The model parameters can be queried:"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 6,
+   "id": "d4e47e54",
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "(array([1.    , 1.6069, 2.002 ]),\n",
+       " array([150.03, 191.42, 208.11]),\n",
+       " array([3.7039, 3.5206, 3.6184]))"
+      ]
+     },
+     "execution_count": 6,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "model.get_m(), model.get_epsilon_over_k_K(), model.get_sigma_Angstrom()"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "ca52e844",
+   "metadata": {},
+   "source": [
+    "## Superancillary\n",
+    "\n",
+    "The superancillary equation for PC-SAFT has been developed, and is much more involved than that of the cubic EOS. As a consequence, the superancillary equation has been provided as a separate package rather than integrating it into to teqp to minimize the computational overhead. It can be installed from PYPI with: ``pip install PCSAFTsuperanc``"
+   ]
   }
  ],
  "metadata": {