From f0f46e665af6e4529b8e89fd81c913dd42e76f08 Mon Sep 17 00:00:00 2001
From: Ian Bell <ian.bell@nist.gov>
Date: Wed, 6 Jul 2022 19:42:15 -0400
Subject: [PATCH] Docs for PC-SAFT
---
doc/source/models/PCSAFT.ipynb | 72 +++++++++++++++++++++++++++++++---
1 file changed, 66 insertions(+), 6 deletions(-)
diff --git a/doc/source/models/PCSAFT.ipynb b/doc/source/models/PCSAFT.ipynb
index 2a597f2..fa4a409 100644
--- a/doc/source/models/PCSAFT.ipynb
+++ b/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": {
--
GitLab