From 46564b53d28261e2e2342f946e45c8bd554342a3 Mon Sep 17 00:00:00 2001
From: Ian Bell <ian.bell@nist.gov>
Date: Tue, 21 Sep 2021 10:31:35 -0600
Subject: [PATCH] An example notebook of obtaining second virials from mutants
---
notebooks/SecondVirials.ipynb | 120 ++++++++++++++++++++++++++++++++++
1 file changed, 120 insertions(+)
create mode 100644 notebooks/SecondVirials.ipynb
diff --git a/notebooks/SecondVirials.ipynb b/notebooks/SecondVirials.ipynb
new file mode 100644
index 0000000..2526cd4
--- /dev/null
+++ b/notebooks/SecondVirials.ipynb
@@ -0,0 +1,120 @@
+{
+ "cells": [
+ {
+ "cell_type": "markdown",
+ "metadata": {},
+ "source": [
+ "# Second virial coefficients for water-based mixtures\n",
+ "\n",
+ "No departure term..."
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 9,
+ "metadata": {},
+ "outputs": [],
+ "source": [
+ "from ipywidgets import interact, interactive, fixed, interact_manual\n",
+ "import ipywidgets as widgets\n",
+ "%matplotlib inline\n",
+ "import timeit\n",
+ "import pandas\n",
+ "import matplotlib.pyplot as plt, numpy as np\n",
+ "import matplotlib as mpl\n",
+ "mpl.rcParams['figure.dpi']= 100\n",
+ "import teqp"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 11,
+ "metadata": {},
+ "outputs": [
+ {
+ "data": {
+ "text/plain": [
+ "-3.1276835541523647e-06"
+ ]
+ },
+ "execution_count": 11,
+ "metadata": {},
+ "output_type": "execute_result"
+ }
+ ],
+ "source": [
+ "names = ['Water','Methane']\n",
+ "model = teqp.build_multifluid_model(names, '../mycp', '../mycp/dev/mixtures/mixture_binary_pairs.json')\n",
+ " \n",
+ "def get_mutant(params):\n",
+ " \"\"\" Build a teqp-based mutant from the model parameters \"\"\"\n",
+ " if 'type' not in params:\n",
+ " raise KeyError('type must be provided')\n",
+ "\n",
+ " if params['type'] == 'invariant':\n",
+ " s = {\n",
+ " \"0\":{\n",
+ " \"1\": {\n",
+ " \"BIP\":{\n",
+ " \"lambdaT\": params['lambdaT'],\n",
+ " \"phiT\": params['phiT'],\n",
+ " \"lambdaV\": params['lambdaV'],\n",
+ " \"phiV\": params['phiV'],\n",
+ " \"Fij\": 0.0\n",
+ " },\n",
+ " \"departure\":{\n",
+ " \"type\" : \"Exponential\", \"n\" : [], \"t\" : [], \"d\" : [], \"l\" : []\n",
+ " }\n",
+ " }\n",
+ " }\n",
+ " }\n",
+ " return teqp.build_multifluid_mutant_invariant(model, s)\n",
+ " elif params['type'] == 'GERG':\n",
+ " s = {\n",
+ " \"0\":{\n",
+ " \"1\": {\n",
+ " \"BIP\":{\n",
+ " \"betaT\": params['betaT'],\n",
+ " \"gammaT\": params['gammaT'],\n",
+ " \"betaV\": params['betaV'],\n",
+ " \"gammaV\": params['gammaV'],\n",
+ " \"Fij\": 0.0\n",
+ " },\n",
+ " \"departure\":{\n",
+ " \"type\" : \"Exponential\", \"n\" : [], \"t\" : [], \"d\" : [], \"l\" : []\n",
+ " }\n",
+ " }\n",
+ " }\n",
+ " }\n",
+ " return teqp.build_multifluid_mutant(model, s)\n",
+ " else:\n",
+ " raise KeyError(\"Bad type for get_mutant\")\n",
+ "\n",
+ "mutant = get_mutant({'betaT':1.0,'betaV':1.0,'gammaV':1.0,'gammaT':1.2,\"type\":'GERG'})\n",
+ "z = np.array([0.3, 0.7])\n",
+ "teqp.get_B12vir(mutant, 300, z)"
+ ]
+ }
+ ],
+ "metadata": {
+ "kernelspec": {
+ "display_name": "Python 3",
+ "language": "python",
+ "name": "python3"
+ },
+ "language_info": {
+ "codemirror_mode": {
+ "name": "ipython",
+ "version": 3
+ },
+ "file_extension": ".py",
+ "mimetype": "text/x-python",
+ "name": "python",
+ "nbconvert_exporter": "python",
+ "pygments_lexer": "ipython3",
+ "version": "3.8.5"
+ }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 4
+}
--
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