Add BTX flash, valve characteristics, and process flowsheet examples

Author: milanofthe

docs/source/examples/multicomponent_flash.ipynb

@@ -0,0 +1,286 @@
+{
+ "cells": [
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "# Multi-Component Flash Separation (BTX)\n",
+    "\n",
+    "Simulating an isothermal flash drum for a ternary **benzene–toluene–p-xylene** (BTX) mixture.\n",
+    "The `MultiComponentFlash` block uses Raoult's law with Antoine correlations to compute K-values\n",
+    "and solves the Rachford-Rice equation via Brent's method.\n",
+    "\n",
+    "This example is inspired by [MiniSim's SimpleFlash example](https://github.com/Nukleon84/MiniSim/blob/master/doc/SimpleFlash.ipynb),\n",
+    "adapted to PathSim's dynamic simulation framework.\n",
+    "\n",
+    "**Feed conditions:**\n",
+    "- 10 mol/s total flow\n",
+    "- 50% benzene, 10% toluene, 40% p-xylene (molar)\n",
+    "- 1 atm pressure\n",
+    "- Temperature sweep: 340 K → 420 K"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "import numpy as np\n",
+    "import matplotlib.pyplot as plt\n",
+    "\n",
+    "from pathsim import Simulation, Connection\n",
+    "from pathsim.blocks import Source, Scope\n",
+    "\n",
+    "from pathsim_chem.process import MultiComponentFlash"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "## Flash Drum Setup\n",
+    "\n",
+    "The `MultiComponentFlash` block defaults to BTX Antoine parameters (ln form, Pa, K):\n",
+    "\n",
+    "| Component | A | B | C |\n",
+    "|-----------|-------|---------|--------|\n",
+    "| Benzene | 20.7936 | 2788.51 | -52.36 |\n",
+    "| Toluene | 20.9064 | 3096.52 | -53.67 |\n",
+    "| p-Xylene | 20.9891 | 3346.65 | -57.84 |\n",
+    "\n",
+    "We feed the drum with constant composition and pressure while ramping temperature\n",
+    "to observe the transition from all-liquid through two-phase to all-vapor."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "# Create the flash drum (3 components, BTX defaults)\n",
+    "flash = MultiComponentFlash(N_comp=3, holdup=100.0)\n",
+    "\n",
+    "# Feed sources\n",
+    "F_feed = Source(func=lambda t: 10.0)          # 10 mol/s\n",
+    "z_benzene = Source(func=lambda t: 0.5)        # 50% benzene\n",
+    "z_toluene = Source(func=lambda t: 0.1)        # 10% toluene (p-xylene = 40% inferred)\n",
+    "T_sweep = Source(func=lambda t: 340.0 + t)    # ramp 340 -> 420 K\n",
+    "P_feed = Source(func=lambda t: 101325.0)      # 1 atm\n",
+    "\n",
+    "# Record all outputs: V_rate, L_rate, y_benzene, y_toluene, x_benzene, x_toluene\n",
+    "scp = Scope(labels=[\"V_rate\", \"L_rate\", \"y_benz\", \"y_tol\", \"x_benz\", \"x_tol\"])\n",
+    "\n",
+    "sim = Simulation(\n",
+    "    blocks=[F_feed, z_benzene, z_toluene, T_sweep, P_feed, flash, scp],\n",
+    "    connections=[\n",
+    "        Connection(F_feed, flash),            # F -> port 0\n",
+    "        Connection(z_benzene, flash[1]),       # z_1 (benzene) -> port 1\n",
+    "        Connection(z_toluene, flash[2]),       # z_2 (toluene) -> port 2\n",
+    "        Connection(T_sweep, flash[3]),         # T -> port 3\n",
+    "        Connection(P_feed, flash[4]),          # P -> port 4\n",
+    "        Connection(flash, scp),                # V_rate -> scope 0\n",
+    "        Connection(flash[1], scp[1]),          # L_rate -> scope 1\n",
+    "        Connection(flash[2], scp[2]),          # y_benzene -> scope 2\n",
+    "        Connection(flash[3], scp[3]),          # y_toluene -> scope 3\n",
+    "        Connection(flash[4], scp[4]),          # x_benzene -> scope 4\n",
+    "        Connection(flash[5], scp[5]),          # x_toluene -> scope 5\n",
+    "    ],\n",
+    "    dt=0.5,\n",
+    ")\n",
+    "\n",
+    "sim.run(80)"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "## Results: Flow Rates\n",
+    "\n",
+    "As temperature increases, the vapor fraction grows. Below the bubble point the drum produces\n",
+    "only liquid; above the dew point it produces only vapor."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "time, signals = scp.read()\n",
+    "T = 340.0 + time  # temperature axis\n",
+    "\n",
+    "V_rate, L_rate = signals[0], signals[1]\n",
+    "y_benz, y_tol = signals[2], signals[3]\n",
+    "x_benz, x_tol = signals[4], signals[5]\n",
+    "\n",
+    "# Infer p-xylene fractions\n",
+    "y_xyl = 1.0 - y_benz - y_tol\n",
+    "x_xyl = 1.0 - x_benz - x_tol\n",
+    "\n",
+    "fig, axes = plt.subplots(1, 3, figsize=(15, 5))\n",
+    "\n",
+    "# Flow rates\n",
+    "ax = axes[0]\n",
+    "ax.plot(T, V_rate, label=\"Vapor\")\n",
+    "ax.plot(T, L_rate, label=\"Liquid\")\n",
+    "ax.set_xlabel(\"Temperature [K]\")\n",
+    "ax.set_ylabel(\"Flow rate [mol/s]\")\n",
+    "ax.set_title(\"Flash Drum Flow Rates\")\n",
+    "ax.legend()\n",
+    "ax.grid(True, alpha=0.3)\n",
+    "\n",
+    "# Vapor compositions\n",
+    "ax = axes[1]\n",
+    "ax.plot(T, y_benz, label=\"Benzene\")\n",
+    "ax.plot(T, y_tol, label=\"Toluene\")\n",
+    "ax.plot(T, y_xyl, label=\"p-Xylene\")\n",
+    "ax.set_xlabel(\"Temperature [K]\")\n",
+    "ax.set_ylabel(\"Vapor mole fraction\")\n",
+    "ax.set_title(\"Vapor Composition\")\n",
+    "ax.legend()\n",
+    "ax.grid(True, alpha=0.3)\n",
+    "\n",
+    "# Liquid compositions\n",
+    "ax = axes[2]\n",
+    "ax.plot(T, x_benz, label=\"Benzene\")\n",
+    "ax.plot(T, x_tol, label=\"Toluene\")\n",
+    "ax.plot(T, x_xyl, label=\"p-Xylene\")\n",
+    "ax.set_xlabel(\"Temperature [K]\")\n",
+    "ax.set_ylabel(\"Liquid mole fraction\")\n",
+    "ax.set_title(\"Liquid Composition\")\n",
+    "ax.legend()\n",
+    "ax.grid(True, alpha=0.3)\n",
+    "\n",
+    "plt.tight_layout()\n",
+    "plt.show()"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "## Results: VLE Diagram\n",
+    "\n",
+    "Plot the vapor vs liquid composition for each component across the temperature sweep.\n",
+    "The diagonal represents equal vapor and liquid composition — deviation from it shows\n",
+    "the separation achieved by the flash."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "fig, axes = plt.subplots(1, 3, figsize=(15, 5))\n",
+    "\n",
+    "for ax, xi, yi, name in zip(axes,\n",
+    "                             [x_benz, x_tol, x_xyl],\n",
+    "                             [y_benz, y_tol, y_xyl],\n",
+    "                             [\"Benzene\", \"Toluene\", \"p-Xylene\"]):\n",
+    "    ax.plot(xi, yi, \".\", markersize=3)\n",
+    "    ax.plot([0, 1], [0, 1], \"k--\", alpha=0.3)\n",
+    "    ax.set_xlabel(f\"$x$ ({name})\")\n",
+    "    ax.set_ylabel(f\"$y$ ({name})\")\n",
+    "    ax.set_title(f\"{name} (x, y)-Diagram\")\n",
+    "    ax.set_aspect(\"equal\")\n",
+    "    ax.grid(True, alpha=0.3)\n",
+    "\n",
+    "plt.tight_layout()\n",
+    "plt.show()"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "## Fixed-Temperature Flash at 380 K\n",
+    "\n",
+    "For a direct comparison with MiniSim's result (which solves at steady state),\n",
+    "we run a fixed-temperature flash and let the holdup reach equilibrium."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "flash2 = MultiComponentFlash(N_comp=3, holdup=100.0)\n",
+    "\n",
+    "F_src = Source(func=lambda t: 10.0)\n",
+    "z1_src = Source(func=lambda t: 0.5)\n",
+    "z2_src = Source(func=lambda t: 0.1)\n",
+    "T_src = Source(func=lambda t: 380.0)       # fixed at 380 K (~107 °C)\n",
+    "P_src = Source(func=lambda t: 101325.0)\n",
+    "\n",
+    "scp2 = Scope(labels=[\"V_rate\", \"L_rate\", \"y_benz\", \"y_tol\", \"x_benz\", \"x_tol\"])\n",
+    "\n",
+    "sim2 = Simulation(\n",
+    "    blocks=[F_src, z1_src, z2_src, T_src, P_src, flash2, scp2],\n",
+    "    connections=[\n",
+    "        Connection(F_src, flash2),\n",
+    "        Connection(z1_src, flash2[1]),\n",
+    "        Connection(z2_src, flash2[2]),\n",
+    "        Connection(T_src, flash2[3]),\n",
+    "        Connection(P_src, flash2[4]),\n",
+    "        Connection(flash2, scp2),\n",
+    "        Connection(flash2[1], scp2[1]),\n",
+    "        Connection(flash2[2], scp2[2]),\n",
+    "        Connection(flash2[3], scp2[3]),\n",
+    "        Connection(flash2[4], scp2[4]),\n",
+    "        Connection(flash2[5], scp2[5]),\n",
+    "    ],\n",
+    "    dt=0.5,\n",
+    ")\n",
+    "\n",
+    "sim2.run(100)  # let it reach steady state\n",
+    "\n",
+    "time2, signals2 = scp2.read()\n",
+    "\n",
+    "# Extract final steady-state values\n",
+    "V_ss = signals2[0][-1]\n",
+    "L_ss = signals2[1][-1]\n",
+    "y_benz_ss = signals2[2][-1]\n",
+    "y_tol_ss = signals2[3][-1]\n",
+    "x_benz_ss = signals2[4][-1]\n",
+    "x_tol_ss = signals2[5][-1]\n",
+    "\n",
+    "print(\"BTX Flash at 380 K, 1 atm\")\n",
+    "print(\"=\" * 40)\n",
+    "print(f\"{'':20s} {'Vapor':>10s} {'Liquid':>10s}\")\n",
+    "print(f\"{'-'*40}\")\n",
+    "print(f\"{'Flow rate [mol/s]':20s} {V_ss:10.3f} {L_ss:10.3f}\")\n",
+    "print(f\"{'Benzene':20s} {y_benz_ss:10.4f} {x_benz_ss:10.4f}\")\n",
+    "print(f\"{'Toluene':20s} {y_tol_ss:10.4f} {x_tol_ss:10.4f}\")\n",
+    "print(f\"{'p-Xylene':20s} {1-y_benz_ss-y_tol_ss:10.4f} {1-x_benz_ss-x_tol_ss:10.4f}\")"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "The lighter component (benzene) is enriched in the vapor phase while the heavier\n",
+    "component (p-xylene) concentrates in the liquid — exactly the separation behaviour\n",
+    "expected from VLE. The dynamic formulation reaches the same steady state that\n",
+    "an equation-oriented solver (like MiniSim) finds directly."
+   ]
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "Python 3",
+   "language": "python",
+   "name": "python3"
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+   "version": "3.11.0"
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