From caf5603f1a17f2795e0d00b09e82e2366ad58b54 Mon Sep 17 00:00:00 2001
From: Ian Bell <ian.bell@nist.gov>
Date: Tue, 15 Nov 2022 14:07:02 -0700
Subject: [PATCH] Docs for loading of model potentials (skeleton)
---
doc/source/models/index.rst | 1 +
doc/source/models/model_potentials.ipynb | 152 +++++++++++++++++++++++
2 files changed, 153 insertions(+)
create mode 100644 doc/source/models/model_potentials.ipynb
diff --git a/doc/source/models/index.rst b/doc/source/models/index.rst
index 957b29e..caf53f8 100644
--- a/doc/source/models/index.rst
+++ b/doc/source/models/index.rst
@@ -7,6 +7,7 @@ Models
make_model
cubics
+ model_potentials
CPA
PCSAFT
multifluid
diff --git a/doc/source/models/model_potentials.ipynb b/doc/source/models/model_potentials.ipynb
new file mode 100644
index 0000000..c0c400f
--- /dev/null
+++ b/doc/source/models/model_potentials.ipynb
@@ -0,0 +1,152 @@
+{
+ "cells": [
+ {
+ "cell_type": "markdown",
+ "id": "940cc903",
+ "metadata": {},
+ "source": [
+ "# Model Potentials\n",
+ "\n",
+ "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",
+ "execution_count": null,
+ "id": "f5463428",
+ "metadata": {},
+ "outputs": [],
+ "source": [
+ "import teqp\n",
+ "teqp.__version__"
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "id": "bf22ac3d",
+ "metadata": {},
+ "source": [
+ "# Square-well"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": null,
+ "id": "435a84a9",
+ "metadata": {},
+ "outputs": [],
+ "source": [
+ "m = { \n",
+ " \"kind\": \"SW_EspindolaHeredia2009\", \n",
+ " \"model\": {\n",
+ " \"lambda\": 1.3\n",
+ " }\n",
+ "}\n",
+ "model = teqp.make_model(m)"
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "id": "f0caf9ea",
+ "metadata": {},
+ "source": [
+ "# EXP-6"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": null,
+ "id": "dc38b705",
+ "metadata": {},
+ "outputs": [],
+ "source": [
+ "m = { \n",
+ " \"kind\": \"EXP6_Kataoka1992\", \n",
+ " \"model\": {\n",
+ " \"alpha\": 12\n",
+ " }\n",
+ "}\n",
+ "model = teqp.make_model(m)"
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "id": "b87cbd05",
+ "metadata": {},
+ "source": [
+ "# Lennard-Jones Fluid"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": null,
+ "id": "739e3e2b",
+ "metadata": {},
+ "outputs": [],
+ "source": [
+ "m = { \n",
+ " \"kind\": \"LJ126_TholJPCRD2016\", \n",
+ " \"model\": {}\n",
+ "}\n",
+ "model = teqp.make_model(m) "
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "id": "fad87158",
+ "metadata": {},
+ "source": [
+ "# Two-Center Lennard-Jones Fluid"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": null,
+ "id": "ae5646de",
+ "metadata": {},
+ "outputs": [],
+ "source": [
+ "m = { \n",
+ " 'kind': '2CLJF-Dipole', \n",
+ " 'model': {\n",
+ " \"author\": \"2CLJF_Lisal\",\n",
+ " 'L^*': 0.5,\n",
+ " '(mu^*)^2': 0.1\n",
+ " }\n",
+ "}\n",
+ "model = teqp.make_model(m)\n",
+ "\n",
+ "m = { \n",
+ " 'kind': '2CLJF-Quadrupole', \n",
+ " 'model': {\n",
+ " \"author\": \"2CLJF_Lisal\",\n",
+ " 'L^*': 0.5,\n",
+ " '(mu^*)^2': 0.1\n",
+ " }\n",
+ "}\n",
+ "model = teqp.make_model(m)"
+ ]
+ }
+ ],
+ "metadata": {
+ "kernelspec": {
+ "display_name": "Python 3 (ipykernel)",
+ "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": "3.10.6"
+ }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 5
+}
--
GitLab