diff --git a/doc/source/models/index.rst b/doc/source/models/index.rst index 957b29e4603d0067e7eb9f786603a27201f357c9..caf53f8c3ebc1b2c6077c808fc085bfc7728e3d1 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 0000000000000000000000000000000000000000..c0c400f50ab721eb0e08bb15287d0e5c6645580a --- /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 +}