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feos-org · Jan 8, 2024 · 481bd9c · 481bd9c
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diff --git a/.doctrees/environment.pickle b/.doctrees/environment.pickle
diff --git a/.doctrees/nbsphinx/tutorials/dft/pcsaft/pcsaft_surface_tension.ipynb b/.doctrees/nbsphinx/tutorials/dft/pcsaft/pcsaft_surface_tension.ipynb
@@ -2,7 +2,7 @@
  "cells": [
   {
    "cell_type": "markdown",
-   "id": "c66055ff",
+   "id": "a23757a8",
    "metadata": {},
    "source": [
     "# Surface tension using PC-SAFT Helmholtz energy functionals\n",
@@ -16,7 +16,7 @@
   {
    "cell_type": "code",
    "execution_count": 1,
-   "id": "8fcf3d0d",
+   "id": "2051a55f",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -38,7 +38,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "6e1dfc0c",
+   "id": "72030caf",
    "metadata": {},
    "source": [
     "### Water parameters for PC-SAFT \n",
@@ -49,7 +49,7 @@
   {
    "cell_type": "code",
    "execution_count": 2,
-   "id": "7f172679",
+   "id": "ee696152",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -63,7 +63,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "584b145e",
+   "id": "ecc28e14",
    "metadata": {},
    "source": [
     "Let's first compute the critical point. We will make use of the critical temperature later."
@@ -72,7 +72,7 @@
   {
    "cell_type": "code",
    "execution_count": 3,
-   "id": "1085f237",
+   "id": "e36c2533",
    "metadata": {},
    "outputs": [
     {
@@ -98,15 +98,15 @@
   },
   {
    "cell_type": "markdown",
-   "id": "ec9e2724",
+   "id": "1c19fbb3",
    "metadata": {},
    "source": [
     "As you can see, the model overestimates the critical temperature."
    ]
   },
   {
    "cell_type": "markdown",
-   "id": "8b0add42",
+   "id": "c7aa7b0c",
    "metadata": {},
    "source": [
     "## Surface tension for single VLE\n",
@@ -120,7 +120,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "51eb7452",
+   "id": "f8b23fbd",
    "metadata": {},
    "source": [
     "For the VLE, we use the `PhaseEquilibrium.pure` method. Here for $T = 300$ Kelvin."
@@ -129,7 +129,7 @@
   {
    "cell_type": "code",
    "execution_count": 4,
-   "id": "689f241a",
+   "id": "bac5d696",
    "metadata": {},
    "outputs": [
     {
@@ -157,7 +157,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "a205893a",
+   "id": "f8bcf1fc",
    "metadata": {},
    "source": [
     "Next, we initialize the density profile. For the surface tension, a 1D DFT calculation in Cartesian coordinates is conducted. Thus, the density profile will be an 1D array (we have a single substance). \n",
@@ -172,7 +172,7 @@
   {
    "cell_type": "code",
    "execution_count": 5,
-   "id": "4eb3d0df",
+   "id": "8853b4ff",
    "metadata": {},
    "outputs": [
     {
@@ -197,7 +197,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "7c2fd870",
+   "id": "2d0c48a7",
    "metadata": {},
    "source": [
     "The above method does not yet run a calculation. If we try to extract the surface tension, it will return `None`. Let's store the initial density profile for a later comparison."
@@ -206,7 +206,7 @@
   {
    "cell_type": "code",
    "execution_count": 6,
-   "id": "b83af443",
+   "id": "055832fa",
    "metadata": {},
    "outputs": [
     {
@@ -226,7 +226,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "f9545874",
+   "id": "be90b06e",
    "metadata": {},
    "source": [
     "To calculate the equilibrium density profile, we have to call the `solve()` method:"
@@ -235,7 +235,7 @@
   {
    "cell_type": "code",
    "execution_count": 7,
-   "id": "fa8a5c4a",
+   "id": "f5d14e7f",
    "metadata": {},
    "outputs": [
     {
@@ -254,7 +254,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "90a73e6d",
+   "id": "e982eb80",
    "metadata": {},
    "source": [
     "`solve()` calculates the equilibrium density profile and returns the `PlanarInterface` object so that we can readily extract the `surface_tension`.\n",
@@ -265,7 +265,7 @@
   {
    "cell_type": "code",
    "execution_count": 8,
-   "id": "8baff1ce",
+   "id": "be7372ae",
    "metadata": {},
    "outputs": [
     {
@@ -294,7 +294,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "a6bacd2d",
+   "id": "b0424c33",
    "metadata": {},
    "source": [
     "## Comparison to NIST data using `SurfaceTensionDiagram`\n",
@@ -305,7 +305,7 @@
   {
    "cell_type": "code",
    "execution_count": 9,
-   "id": "14280138",
+   "id": "9b725757",
    "metadata": {},
    "outputs": [
     {
@@ -543,7 +543,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "58c413af",
+   "id": "bc501f80",
    "metadata": {},
    "source": [
     "For the `SurfaceTensionDiagram`, we need to provide the VLE's. We compute those using the `PhaseDiagram` object (here for 50 temperatures between 275 Kelvin and the critical temperature) from which we get a list of `PhaseEquilibrium`s via the `states` filed. The `SurfaceTensionDiagram` is nice, because we can reuse equilibrium density profiles from prior iterations as input for the next iteration. It's therefore typically faster and more stable than an \"naive\" implementation by hand.\n",
@@ -554,7 +554,7 @@
   {
    "cell_type": "code",
    "execution_count": 10,
-   "id": "10494745",
+   "id": "81b319f2",
    "metadata": {},
    "outputs": [
     {
@@ -584,7 +584,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "99bd90d5",
+   "id": "6244c100",
    "metadata": {},
    "source": [
     "We now can extract all surface tensions via `surface_tension` as well as the liquid and vapor states via the `liquid` and `vapor` getters, respectively. Let's store the results in a pandas `DataFrame` to make plotting easier."
@@ -593,7 +593,7 @@
   {
    "cell_type": "code",
    "execution_count": 11,
-   "id": "85c5e087",
+   "id": "732e258f",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -609,7 +609,7 @@
   {
    "cell_type": "code",
    "execution_count": 12,
-   "id": "00d5570b",
+   "id": "5d18024b",
    "metadata": {},
    "outputs": [
     {
@@ -640,7 +640,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "2c61b405",
+   "id": "d255ce74",
    "metadata": {},
    "source": [
     "## Concluding remkars\n",

diff --git a/.doctrees/nbsphinx/tutorials/eos/pcsaft/pcsaft_entropy_scaling.ipynb b/.doctrees/nbsphinx/tutorials/eos/pcsaft/pcsaft_entropy_scaling.ipynb
@@ -2,7 +2,7 @@
  "cells": [
   {
    "cell_type": "markdown",
-   "id": "f437cf7d",
+   "id": "728d248a",
    "metadata": {},
    "source": [
     "# Entropy scaling of pure substances\n",
@@ -19,7 +19,7 @@
   {
    "cell_type": "code",
    "execution_count": 1,
-   "id": "1a6971cb",
+   "id": "9b3504cd",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -38,7 +38,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "b2c8e9c3",
+   "id": "1a5515d9",
    "metadata": {},
    "source": [
     "## PC-SAFT (individual component parameters)\n",
@@ -49,7 +49,7 @@
   {
    "cell_type": "code",
    "execution_count": 2,
-   "id": "3492281b",
+   "id": "07a20552",
    "metadata": {},
    "outputs": [
     {
@@ -82,7 +82,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "7c4bd042",
+   "id": "e03098d2",
    "metadata": {},
    "source": [
     "## PC-SAFT homo-GC\n",
@@ -93,7 +93,7 @@
   {
    "cell_type": "code",
    "execution_count": 3,
-   "id": "43832393",
+   "id": "1c4308df",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -160,7 +160,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "95856d39",
+   "id": "e6e3f77b",
    "metadata": {},
    "source": [
     "### Build equations of state\n",
@@ -171,7 +171,7 @@
   {
    "cell_type": "code",
    "execution_count": 4,
-   "id": "11ae54a4",
+   "id": "8dcef469",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -185,7 +185,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "67b2fbd6",
+   "id": "4dc75e3a",
    "metadata": {},
    "source": [
     "### Compare parameters"
@@ -194,7 +194,7 @@
   {
    "cell_type": "code",
    "execution_count": 5,
-   "id": "e2ac7495",
+   "id": "72324b6c",
    "metadata": {},
    "outputs": [
     {
@@ -213,7 +213,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "8c9f7784",
+   "id": "9286677d",
    "metadata": {},
    "source": [
     "## Compare methods to NIST data (T = 450 K)\n",
@@ -224,7 +224,7 @@
   {
    "cell_type": "code",
    "execution_count": 6,
-   "id": "36bb725d",
+   "id": "e726c28e",
    "metadata": {},
    "outputs": [
     {
@@ -396,7 +396,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "81a3630d",
+   "id": "af204c10",
    "metadata": {},
    "source": [
     "We loop through experimental data, read temperature, pressure and the phase (liquid or vapor) and generate `State` objects for the experimental conditions. Then, we compute the residual molar entropy and the logarithmic reduced viscosity."
@@ -405,7 +405,7 @@
   {
    "cell_type": "code",
    "execution_count": 7,
-   "id": "7bf1f1a3",
+   "id": "3f81992e",
    "metadata": {},
    "outputs": [
     {
@@ -560,7 +560,7 @@
   {
    "cell_type": "code",
    "execution_count": 8,
-   "id": "d5514ad8",
+   "id": "1dc1e1e9",
    "metadata": {},
    "outputs": [
     {
@@ -591,7 +591,7 @@
   {
    "cell_type": "code",
    "execution_count": 9,
-   "id": "2ec639c4",
+   "id": "081d5666",
    "metadata": {},
    "outputs": [
     {