From f1c5c2f1e3df29cf41d6ed1dccc94875a6674905 Mon Sep 17 00:00:00 2001
From: Ian Bell <ian.bell@nist.gov>
Date: Wed, 6 Jul 2022 20:48:11 -0400
Subject: [PATCH] Fix getting started and cubics equations
---
doc/source/getting_started/index.rst | 4 +++-
doc/source/models/cubics.ipynb | 17 ++++-------------
2 files changed, 7 insertions(+), 14 deletions(-)
diff --git a/doc/source/getting_started/index.rst b/doc/source/getting_started/index.rst
index 17d2e03..aff4b2e 100644
--- a/doc/source/getting_started/index.rst
+++ b/doc/source/getting_started/index.rst
@@ -6,7 +6,9 @@ Introduction
teqp is a C++-based library with wrappers. It was written because implementing EOS (particularly working out the derivatives) is a painful , error-prone, and slow process. The advent of automatic differentiation makes the implementation of EOS as fast as hand-written derivatives, and much easier to implement without errors.
-The documentation is based on the Python wrapper because it can be readily integrated with the documentation tools and can be auto-generated at documentation build time.
+There is a paper about teqp: https://doi.org/10.1021/acs.iecr.2c00237
+
+The documentation is based on the Python wrapper because it can be readily integrated with the documentation tools (sphinx in this case) and can be auto-generated at documentation build time.
Installation
------------
diff --git a/doc/source/models/cubics.ipynb b/doc/source/models/cubics.ipynb
index 616e1b3..feb63f1 100644
--- a/doc/source/models/cubics.ipynb
+++ b/doc/source/models/cubics.ipynb
@@ -7,22 +7,13 @@
"source": [
"# General cubics\n",
"\n",
- "The reduced residual Helmholtz energy for the main cubic EOS (van der Waals, Peng-Robinson, and Soave-Redlich-Kwong) can be written in a common form:\n",
+ "The reduced residual Helmholtz energy for the main cubic EOS (van der Waals, Peng-Robinson, and Soave-Redlich-Kwong) can be written in a common form (see https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7365965/)\n",
"\n",
- "$$ \\begin{equation}\n",
- "\\label{eq:alphar_from_psi}\n",
- "\\alpha^r = \\psi^{(-)} - \\dfrac{\\tau a_m}{RT_r } \\psi^{(+)}.\n",
- "\\end{equation}$$\n",
+ "$$ \\alpha^r = \\psi^{(-)} - \\dfrac{\\tau a_m}{RT_r } \\psi^{(+)} $$\n",
"\n",
- "$$ \\begin{eqnarray}\n",
- "\\psi^{(-)} &=& \\int_0^\\delta\\dfrac{b_m\\rho_r }{1-b_m\\delta\\rho_r }{\\rm d}\\delta \\label{eq:psiminusintegral}\\\\\n",
- " &=&-\\ln(1-b_m\\rho ). \\label{eq:psiminusresult}\n",
- "\\end{eqnarray} $$\n",
+ "$$ \\psi^{(-)} =-\\ln(1-b_m\\rho ) $$\n",
"\n",
- "$$ \\begin{eqnarray}\n",
- "\\psi^{(+)} &=& \\int_0^\\delta \\dfrac{\\rho_r}{\\left(1+\\Delta_1 b_m\\delta\\rho_r \\right)\\left(1+\\Delta_2 b_m\\delta\\rho_r \\right)} {\\rm d}\\delta \\label{eq:psiplusintegral}\\\\\n",
- " &=& \\dfrac{\\ln\\left(\\dfrac{\\Delta_1 b_m\\rho+1}{\\Delta_2b_m\\rho+1}\\right)}{b_m(\\Delta_1-\\Delta_2)}\\label{eq:psiplusresult}\n",
- "\\end{eqnarray} $$\n",
+ "$$ \\psi^{(+)} = \\dfrac{\\ln\\left(\\dfrac{\\Delta_1 b_m\\rho+1}{\\Delta_2b_m\\rho+1}\\right)}{b_m(\\Delta_1-\\Delta_2)} $$\n",
"\n",
"with the constants given by:\n",
"\n",
--
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