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feos-org · May 21, 2024 · 9ba9098 · 9ba9098
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diff --git a/.doctrees/api/epcsaft.doctree b/.doctrees/api/epcsaft.doctree
diff --git a/.doctrees/api/generated/feos.epcsaft.ElectrolytePcSaftVariants.doctree b/.doctrees/api/generated/feos.epcsaft.ElectrolytePcSaftVariants.doctree
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": "dfd50988",
+   "id": "dbfb4ab8",
    "metadata": {},
    "source": [
     "# Surface tension using PC-SAFT Helmholtz energy functionals\n",
@@ -16,7 +16,7 @@
   {
    "cell_type": "code",
    "execution_count": 1,
-   "id": "d2167c61",
+   "id": "add499d3",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -38,7 +38,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "a44e0d51",
+   "id": "8b8fa1d2",
    "metadata": {},
    "source": [
     "### Water parameters for PC-SAFT \n",
@@ -49,7 +49,7 @@
   {
    "cell_type": "code",
    "execution_count": 2,
-   "id": "eec502a4",
+   "id": "a0abfade",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -63,7 +63,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "48b9bb5f",
+   "id": "ce31b9e5",
    "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": "059a59b4",
+   "id": "2c1c2d21",
    "metadata": {},
    "outputs": [
     {
@@ -98,15 +98,15 @@
   },
   {
    "cell_type": "markdown",
-   "id": "2de07e01",
+   "id": "cdfb81b4",
    "metadata": {},
    "source": [
     "As you can see, the model overestimates the critical temperature."
    ]
   },
   {
    "cell_type": "markdown",
-   "id": "bd0c066d",
+   "id": "d6ce5ba9",
    "metadata": {},
    "source": [
     "## Surface tension for single VLE\n",
@@ -120,7 +120,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "53c9b684",
+   "id": "ac238630",
    "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": "a7127bd8",
+   "id": "354ef640",
    "metadata": {},
    "outputs": [
     {
@@ -157,7 +157,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "e3115a2d",
+   "id": "5a7291b2",
    "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": "a54fafda",
+   "id": "2cc8de31",
    "metadata": {},
    "outputs": [
     {
@@ -197,7 +197,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "764a602f",
+   "id": "b5b35eee",
    "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": "0b710579",
+   "id": "fa14d039",
    "metadata": {},
    "outputs": [
     {
@@ -226,7 +226,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "a7c15de1",
+   "id": "643b7150",
    "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": "084db69e",
+   "id": "ab4853ca",
    "metadata": {},
    "outputs": [
     {
@@ -254,7 +254,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "0c779a24",
+   "id": "77709c32",
    "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": "eac465d3",
+   "id": "2f9f39c0",
    "metadata": {},
    "outputs": [
     {
@@ -294,7 +294,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "eed43680",
+   "id": "2f983792",
    "metadata": {},
    "source": [
     "## Comparison to NIST data using `SurfaceTensionDiagram`\n",
@@ -305,7 +305,7 @@
   {
    "cell_type": "code",
    "execution_count": 9,
-   "id": "d81f59e4",
+   "id": "b7a25d20",
    "metadata": {},
    "outputs": [
     {
@@ -543,7 +543,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "52c7cb8c",
+   "id": "61b08440",
    "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": "2bd95f3f",
+   "id": "0e36f7b6",
    "metadata": {},
    "outputs": [
     {
@@ -584,7 +584,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "499a0a6b",
+   "id": "10485941",
    "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": "6cc6b2fd",
+   "id": "8b8819d0",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -609,7 +609,7 @@
   {
    "cell_type": "code",
    "execution_count": 12,
-   "id": "780479bb",
+   "id": "c1eac6b2",
    "metadata": {},
    "outputs": [
     {
@@ -640,7 +640,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "ecf7d310",
+   "id": "8050c170",
    "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": "c50faaf4",
+   "id": "e8c4a511",
    "metadata": {},
    "source": [
     "# Entropy scaling of pure substances\n",
@@ -19,7 +19,7 @@
   {
    "cell_type": "code",
    "execution_count": 1,
-   "id": "6ba319ea",
+   "id": "d49934cd",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -38,7 +38,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "f1eac082",
+   "id": "808e0786",
    "metadata": {},
    "source": [
     "## PC-SAFT (individual component parameters)\n",
@@ -49,7 +49,7 @@
   {
    "cell_type": "code",
    "execution_count": 2,
-   "id": "354df924",
+   "id": "55e877bb",
    "metadata": {},
    "outputs": [
     {
@@ -82,7 +82,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "8666997e",
+   "id": "e8f76ec7",
    "metadata": {},
    "source": [
     "## PC-SAFT homo-GC\n",
@@ -93,7 +93,7 @@
   {
    "cell_type": "code",
    "execution_count": 3,
-   "id": "1a47244f",
+   "id": "40ed6c1e",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -160,7 +160,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "40fa3f1b",
+   "id": "931583c9",
    "metadata": {},
    "source": [
     "### Build equations of state\n",
@@ -171,7 +171,7 @@
   {
    "cell_type": "code",
    "execution_count": 4,
-   "id": "45ae67d8",
+   "id": "8347df12",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -185,7 +185,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "f45d41eb",
+   "id": "e4424268",
    "metadata": {},
    "source": [
     "### Compare parameters"
@@ -194,7 +194,7 @@
   {
    "cell_type": "code",
    "execution_count": 5,
-   "id": "c200bd16",
+   "id": "416e49e9",
    "metadata": {},
    "outputs": [
     {
@@ -213,7 +213,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "8da154dc",
+   "id": "a64ac761",
    "metadata": {},
    "source": [
     "## Compare methods to NIST data (T = 450 K)\n",
@@ -224,7 +224,7 @@
   {
    "cell_type": "code",
    "execution_count": 6,
-   "id": "84c6382c",
+   "id": "5269d6ee",
    "metadata": {},
    "outputs": [
     {
@@ -396,7 +396,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "6defa9f4",
+   "id": "aff17a58",
    "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": "b1570853",
+   "id": "632fcc25",
    "metadata": {},
    "outputs": [
     {
@@ -560,7 +560,7 @@
   {
    "cell_type": "code",
    "execution_count": 8,
-   "id": "0ee4de6b",
+   "id": "dda730b6",
    "metadata": {},
    "outputs": [
     {
@@ -591,7 +591,7 @@
   {
    "cell_type": "code",
    "execution_count": 9,
-   "id": "2f3f2b13",
+   "id": "e2843824",
    "metadata": {},
    "outputs": [
     {

diff --git a/api/epcsaft.html b/api/epcsaft.html
@@ -1403,7 +1403,7 @@ <h2>Data types<a class="headerlink" href="#data-types" title="Link to this headi
 <td><p></p></td>
 </tr>
 <tr class="row-odd"><td><p><a class="reference internal" href="generated/feos.epcsaft.ElectrolytePcSaftVariants.html#feos.epcsaft.ElectrolytePcSaftVariants" title="feos.epcsaft.ElectrolytePcSaftVariants"><code class="xref py py-obj docutils literal notranslate"><span class="pre">ElectrolytePcSaftVariants</span></code></a></p></td>
-<td><p>Customization options for the ePC-SAFT equation of state.</p></td>
+<td><p>Implemented variants of the ePC-SAFT equation of state.</p></td>
 </tr>
 <tr class="row-even"><td><p><a class="reference internal" href="generated/feos.epcsaft.ElectrolytePcSaftRecord.html#feos.epcsaft.ElectrolytePcSaftRecord" title="feos.epcsaft.ElectrolytePcSaftRecord"><code class="xref py py-obj docutils literal notranslate"><span class="pre">ElectrolytePcSaftRecord</span></code></a></p></td>
 <td><p><dl class="field-list simple">

diff --git a/api/generated/feos.epcsaft.ElectrolytePcSaftVariants.html b/api/generated/feos.epcsaft.ElectrolytePcSaftVariants.html
@@ -1378,7 +1378,7 @@ <h1>feos.epcsaft.ElectrolytePcSaftVariants<a class="headerlink" href="#feos-epcs
 <dl class="py class">
 <dt class="sig sig-object py" id="feos.epcsaft.ElectrolytePcSaftVariants">
 <em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">feos.epcsaft.</span></span><span class="sig-name descname"><span class="pre">ElectrolytePcSaftVariants</span></span><a class="headerlink" href="#feos.epcsaft.ElectrolytePcSaftVariants" title="Link to this definition">¶</a></dt>
-<dd><p>Customization options for the ePC-SAFT equation of state.</p>
+<dd><p>Implemented variants of the ePC-SAFT equation of state.</p>
 <p class="rubric">Methods</p>
 <div class="table-wrapper autosummary longtable docutils container">
 <table class="autosummary longtable docutils align-default">

diff --git a/searchindex.js b/searchindex.js