From 7f9b081574034dedc060cd761ab25ef6dc4e03e0 Mon Sep 17 00:00:00 2001
From: Ian Bell <ian.bell@nist.gov>
Date: Thu, 7 Jul 2022 10:33:44 -0400
Subject: [PATCH] k_ij for PCSAFT too
---
doc/source/models/PCSAFT.ipynb | 39 +++++++++++++++++++++++++++++++---
1 file changed, 36 insertions(+), 3 deletions(-)
diff --git a/doc/source/models/PCSAFT.ipynb b/doc/source/models/PCSAFT.ipynb
index fa4a409..17122e9 100644
--- a/doc/source/models/PCSAFT.ipynb
+++ b/doc/source/models/PCSAFT.ipynb
@@ -14,7 +14,7 @@
},
{
"cell_type": "code",
- "execution_count": 7,
+ "execution_count": 1,
"id": "7bbd7129",
"metadata": {},
"outputs": [],
@@ -47,7 +47,7 @@
},
{
"cell_type": "code",
- "execution_count": 6,
+ "execution_count": 2,
"id": "d4e47e54",
"metadata": {},
"outputs": [
@@ -59,7 +59,7 @@
" array([3.7039, 3.5206, 3.6184]))"
]
},
- "execution_count": 6,
+ "execution_count": 2,
"metadata": {},
"output_type": "execute_result"
}
@@ -68,6 +68,39 @@
"model.get_m(), model.get_epsilon_over_k_K(), model.get_sigma_Angstrom()"
]
},
+ {
+ "cell_type": "markdown",
+ "id": "5cbb382d",
+ "metadata": {},
+ "source": [
+ "## Adjusting k_ij\n",
+ "\n",
+ "Fine-tuned values of $k_{ij}$ can be provided when instantiating the model, for Peng-Robinson and SRK. A complete matrix of all the $k_{ij}$ values must be provided. This allows for asymmetric mixing models in which $k_{ij}\\neq k_{ji}$."
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 3,
+ "id": "a32c41b5",
+ "metadata": {},
+ "outputs": [
+ {
+ "data": {
+ "text/plain": [
+ "<teqp.teqp.PCSAFTEOS at 0x19478910bf0>"
+ ]
+ },
+ "execution_count": 3,
+ "metadata": {},
+ "output_type": "execute_result"
+ }
+ ],
+ "source": [
+ "k_01 = 0.01; k_10 = k_01\n",
+ "kmat = [[0,k_01,0],[k_01,0,0],[0,0,0]]\n",
+ "teqp.PCSAFTEOS(coeffs, kmat)"
+ ]
+ },
{
"cell_type": "markdown",
"id": "ca52e844",
--
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