deploy: 0cbb475

.doctrees/nbsphinx/tutorials/dft/pcsaft/pcsaft_surface_tension.ipynb

@@ -2,7 +2,7 @@
  "cells": [
   {
    "cell_type": "markdown",
-   "id": "e68c660a",
+   "id": "da49f9b5",
    "metadata": {},
    "source": [
     "# Surface tension using PC-SAFT Helmholtz energy functionals\n",
@@ -16,7 +16,7 @@
   {
    "cell_type": "code",
    "execution_count": 1,
-   "id": "aec9f4a6",
+   "id": "94396ac3",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -38,7 +38,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "9c0bda0d",
+   "id": "a11cda3a",
    "metadata": {},
    "source": [
     "### Water parameters for PC-SAFT \n",
@@ -49,7 +49,7 @@
   {
    "cell_type": "code",
    "execution_count": 2,
-   "id": "1cebc474",
+   "id": "dc2d6991",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -63,7 +63,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "6a8558a0",
+   "id": "bd417eb1",
    "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": "ca8309b3",
+   "id": "62080689",
    "metadata": {},
    "outputs": [
     {
@@ -98,15 +98,15 @@
   },
   {
    "cell_type": "markdown",
-   "id": "15f7d7ce",
+   "id": "97af8edc",
    "metadata": {},
    "source": [
     "As you can see, the model overestimates the critical temperature."
    ]
   },
   {
    "cell_type": "markdown",
-   "id": "a0c359e1",
+   "id": "306ec78f",
    "metadata": {},
    "source": [
     "## Surface tension for single VLE\n",
@@ -120,7 +120,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "a8b0cd08",
+   "id": "986c0b75",
    "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": "71a10a1a",
+   "id": "a51dc479",
    "metadata": {},
    "outputs": [
     {
@@ -157,7 +157,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "25a60f64",
+   "id": "f18ba1b7",
    "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": "f8893b0c",
+   "id": "157ad243",
    "metadata": {},
    "outputs": [
     {
@@ -197,7 +197,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "95488c7a",
+   "id": "961c6405",
    "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": "1c0c8cfd",
+   "id": "378ad857",
    "metadata": {},
    "outputs": [
     {
@@ -226,7 +226,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "6ab83e40",
+   "id": "741d217b",
    "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": "78780ff5",
+   "id": "42774e6e",
    "metadata": {},
    "outputs": [
     {
@@ -254,7 +254,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "d717bb99",
+   "id": "43343b55",
    "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": "8c5b6598",
+   "id": "f7400976",
    "metadata": {},
    "outputs": [
     {
@@ -294,7 +294,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "392c8210",
+   "id": "b4a64981",
    "metadata": {},
    "source": [
     "## Comparison to NIST data using `SurfaceTensionDiagram`\n",
@@ -305,7 +305,7 @@
   {
    "cell_type": "code",
    "execution_count": 9,
-   "id": "b3b6f81e",
+   "id": "c1793ee7",
    "metadata": {},
    "outputs": [
     {
@@ -543,7 +543,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "1eb01b17",
+   "id": "26fddb5a",
    "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": "263c4cdc",
+   "id": "2fbce44a",
    "metadata": {},
    "outputs": [
     {
@@ -584,7 +584,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "887ee03e",
+   "id": "d7f3c4e0",
    "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": "509fcbab",
+   "id": "0043c952",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -609,7 +609,7 @@
   {
    "cell_type": "code",
    "execution_count": 12,
-   "id": "3eeff4c6",
+   "id": "e54859fa",
    "metadata": {},
    "outputs": [
     {
@@ -640,7 +640,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "6dd31eb7",
+   "id": "85c84336",
    "metadata": {},
    "source": [
     "## Concluding remkars\n",

.doctrees/nbsphinx/tutorials/eos/pcsaft/pcsaft_entropy_scaling.ipynb

@@ -2,7 +2,7 @@
  "cells": [
   {
    "cell_type": "markdown",
-   "id": "2ecc222c",
+   "id": "37d6f894",
    "metadata": {},
    "source": [
     "# Entropy scaling of pure substances\n",
@@ -19,7 +19,7 @@
   {
    "cell_type": "code",
    "execution_count": 1,
-   "id": "bddac7b3",
+   "id": "9ebdf14f",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -38,7 +38,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "895a97e1",
+   "id": "ccad8dfc",
    "metadata": {},
    "source": [
     "## PC-SAFT (individual component parameters)\n",
@@ -49,7 +49,7 @@
   {
    "cell_type": "code",
    "execution_count": 2,
-   "id": "779857cc",
+   "id": "c5c99382",
    "metadata": {},
    "outputs": [
     {
@@ -82,7 +82,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "3749415d",
+   "id": "c14501f4",
    "metadata": {},
    "source": [
     "## PC-SAFT homo-GC\n",
@@ -93,7 +93,7 @@
   {
    "cell_type": "code",
    "execution_count": 3,
-   "id": "2c47b21e",
+   "id": "d04045e7",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -160,7 +160,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "bd5bdf9b",
+   "id": "4d9bc741",
    "metadata": {},
    "source": [
     "### Build equations of state\n",
@@ -171,7 +171,7 @@
   {
    "cell_type": "code",
    "execution_count": 4,
-   "id": "de424915",
+   "id": "10424a72",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -185,7 +185,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "541cd829",
+   "id": "0a780c8c",
    "metadata": {},
    "source": [
     "### Compare parameters"
@@ -194,7 +194,7 @@
   {
    "cell_type": "code",
    "execution_count": 5,
-   "id": "daee3073",
+   "id": "54e84f54",
    "metadata": {},
    "outputs": [
     {
@@ -213,7 +213,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "ba2e5844",
+   "id": "dd8f7520",
    "metadata": {},
    "source": [
     "## Compare methods to NIST data (T = 450 K)\n",
@@ -224,7 +224,7 @@
   {
    "cell_type": "code",
    "execution_count": 6,
-   "id": "03890e24",
+   "id": "7d25ee92",
    "metadata": {},
    "outputs": [
     {
@@ -396,7 +396,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "2a723b1a",
+   "id": "7bbea8b1",
    "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": "66826843",
+   "id": "31d78635",
    "metadata": {},
    "outputs": [
     {
@@ -560,7 +560,7 @@
   {
    "cell_type": "code",
    "execution_count": 8,
-   "id": "a7088286",
+   "id": "acd653ef",
    "metadata": {},
    "outputs": [
     {
@@ -591,7 +591,7 @@
   {
    "cell_type": "code",
    "execution_count": 9,
-   "id": "6668cacf",
+   "id": "4fc23eba",
    "metadata": {},
    "outputs": [
     {

_sources/api/generated/feos.dft.State.chemical_potential_contributions.rst.txt

@@ -0,0 +1,11 @@
+.. raw:: html
+
+    </div>
+    <div class=col-md-9 content>
+
+feos.dft.State.chemical\_potential\_contributions
+=================================================
+
+.. currentmodule:: feos.dft
+
+.. automethod:: State.chemical_potential_contributions