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Merged
milanofthe merged 4 commits into from
Mar 2, 2026
Merged

Feature/extended process #22

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ab7223f
Fix distillation example: use scope data instead of block.state for s…
milanofthe Mar 2, 2026
921b10f
Expose per-cell temperatures as output ports on HeatExchanger and PFR
milanofthe Mar 2, 2026
cb083a8
Revert "Expose per-cell temperatures as output ports on HeatExchanger…
milanofthe Mar 2, 2026
68181b8
Align example notebooks with pathsim style conventions
milanofthe Mar 2, 2026
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34 changes: 4 additions & 30 deletions docs/source/examples/cstr_reaction.ipynb
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Original file line number Diff line number Diff line change
Expand Up @@ -27,14 +27,7 @@
"execution_count": null,
"metadata": {},
"outputs": [],
"source": [
"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 CSTR"
]
"source": "import matplotlib.pyplot as plt\n\nplt.style.use('../pathsim_docs.mplstyle')\n\nfrom pathsim import Simulation, Connection\nfrom pathsim.blocks import Source, Scope\n\nfrom pathsim_chem.process import CSTR"
},
{
"cell_type": "markdown",
Expand All @@ -48,7 +41,7 @@
"execution_count": null,
"metadata": {},
"outputs": [],
"source": "cstr = CSTR(\n V=1.0, # reactor volume [m³]\n F=0.05, # volumetric flow rate [m³/s] -> tau = 20 s\n k0=1e6, # pre-exponential factor [1/s]\n Ea=40000.0, # activation energy [J/mol]\n n=1.0, # first-order reaction\n dH_rxn=-40000.0, # exothermic [J/mol]\n rho=1000.0, # density [kg/m³]\n Cp=4184.0, # heat capacity [J/(kg·K)]\n UA=800.0, # cooling jacket [W/K]\n C_A0=0.0, # start empty\n T0=300.0, # initial temperature [K]\n)"
"source": "reactor = CSTR(\n V=1.0, # reactor volume [m³]\n F=0.05, # volumetric flow rate [m³/s] -> tau = 20 s\n k0=1e6, # pre-exponential factor [1/s]\n Ea=40000.0, # activation energy [J/mol]\n n=1.0, # first-order reaction\n dH_rxn=-40000.0, # exothermic [J/mol]\n rho=1000.0, # density [kg/m³]\n Cp=4184.0, # heat capacity [J/(kg·K)]\n UA=800.0, # cooling jacket [W/K]\n C_A0=0.0, # start empty\n T0=300.0, # initial temperature [K]\n)"
},
{
"cell_type": "markdown",
Expand All @@ -60,33 +53,14 @@
"execution_count": null,
"metadata": {},
"outputs": [],
"source": "# Constant feed and coolant conditions\nC_feed = Source(func=lambda t: 1000.0) # feed concentration [mol/m³]\nT_feed = Source(func=lambda t: 320.0) # feed temperature [K]\nT_cool = Source(func=lambda t: 290.0) # coolant temperature [K]\n\nscp = Scope(labels=[\"C_A [mol/m³]\", \"T [K]\"])\n\nsim = Simulation(\n blocks=[C_feed, T_feed, T_cool, cstr, scp],\n connections=[\n Connection(C_feed, cstr), # C_in -> port 0\n Connection(T_feed, cstr[1]), # T_in -> port 1\n Connection(T_cool, cstr[2]), # T_c -> port 2\n Connection(cstr, scp), # C_out -> scope port 0\n Connection(cstr[1], scp[1]), # T_out -> scope port 1\n ],\n dt=0.1,\n)\n\nsim.run(200)"
"source": "# Constant feed and coolant conditions\nsrc_c = Source(lambda t: 1000.0) # feed concentration [mol/m³]\nsrc_t = Source(lambda t: 320.0) # feed temperature [K]\nsrc_tc = Source(lambda t: 290.0) # coolant temperature [K]\n\nsco = Scope(labels=[\"C_A [mol/m³]\", \"T [K]\"])\n\nsim = Simulation(\n [src_c, src_t, src_tc, reactor, sco],\n [\n Connection(src_c, reactor), # C_in\n Connection(src_t, reactor[1]), # T_in\n Connection(src_tc, reactor[2]), # T_c\n Connection(reactor, sco), # C_out\n Connection(reactor[1], sco[1]), # T_out\n ],\n dt=0.1,\n log=True,\n)\n\nsim.run(200)"
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": [
"time, signals = scp.read()\n",
"\n",
"fig, (ax1, ax2) = plt.subplots(1, 2, figsize=(12, 5))\n",
"\n",
"ax1.plot(time, signals[0])\n",
"ax1.set_xlabel(\"Time [s]\")\n",
"ax1.set_ylabel(\"Concentration [mol/m³]\")\n",
"ax1.set_title(\"Outlet Concentration\")\n",
"ax1.grid(True, alpha=0.3)\n",
"\n",
"ax2.plot(time, signals[1])\n",
"ax2.set_xlabel(\"Time [s]\")\n",
"ax2.set_ylabel(\"Temperature [K]\")\n",
"ax2.set_title(\"Reactor Temperature\")\n",
"ax2.grid(True, alpha=0.3)\n",
"\n",
"plt.tight_layout()\n",
"plt.show()"
]
"source": "sco.plot(lw=1.5)\nplt.show()"
},
{
"cell_type": "markdown",
Expand Down
107 changes: 7 additions & 100 deletions docs/source/examples/equation_of_state.ipynb
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Original file line number Diff line number Diff line change
Expand Up @@ -23,14 +23,7 @@
"execution_count": null,
"metadata": {},
"outputs": [],
"source": [
"import matplotlib.pyplot as plt\n",
"\n",
"from pathsim import Simulation, Connection\n",
"from pathsim.blocks import Source, Constant, Scope\n",
"\n",
"from pathsim_chem.thermodynamics import PengRobinson, RedlichKwongSoave"
]
"source": "import matplotlib.pyplot as plt\n\nplt.style.use('../pathsim_docs.mplstyle')\n\nfrom pathsim import Simulation, Connection\nfrom pathsim.blocks import Source, Constant, Scope\n\nfrom pathsim_chem.thermodynamics import PengRobinson, RedlichKwongSoave"
},
{
"cell_type": "markdown",
Expand All @@ -46,23 +39,7 @@
"execution_count": null,
"metadata": {},
"outputs": [],
"source": [
"# Critical properties of methane\n",
"Tc, Pc, omega = 190.6, 4.6e6, 0.011\n",
"\n",
"# EoS blocks\n",
"pr = PengRobinson(Tc=Tc, Pc=Pc, omega=omega)\n",
"rks = RedlichKwongSoave(Tc=Tc, Pc=Pc, omega=omega)\n",
"\n",
"# Fixed temperature, logarithmic pressure sweep\n",
"import numpy as np\n",
"T_const = Constant(250) # 250 K (above Tc, supercritical)\n",
"P_src = Source(func=lambda t: 10**(4 + t * 0.035)) # 10 kPa to ~30 MPa over 100s\n",
"\n",
"# Scopes: record Z from both EoS (output port 1)\n",
"scp_pr = Scope(labels=[\"Z_PR\"])\n",
"scp_rks = Scope(labels=[\"Z_RKS\"])"
]
"source": "import numpy as np\n\n# Critical properties of methane\nTc, Pc, omega = 190.6, 4.6e6, 0.011\n\n# EoS blocks\npr = PengRobinson(Tc=Tc, Pc=Pc, omega=omega)\nrks = RedlichKwongSoave(Tc=Tc, Pc=Pc, omega=omega)\n\n# Fixed temperature, logarithmic pressure sweep\nsrc_t = Constant(250) # 250 K (above Tc, supercritical)\nsrc_p = Source(lambda t: 10**(4 + t * 0.035)) # 10 kPa to ~30 MPa over 100s\n\n# Scopes: record Z from both EoS (output port 1)\nsco_pr = Scope(labels=[\"Z_PR\"])\nsco_rks = Scope(labels=[\"Z_RKS\"])"
},
{
"cell_type": "markdown",
Expand All @@ -78,46 +55,14 @@
"execution_count": null,
"metadata": {},
"outputs": [],
"source": [
"sim = Simulation(\n",
" blocks=[T_const, P_src, pr, rks, scp_pr, scp_rks],\n",
" connections=[\n",
" # Temperature -> both EoS (input port 0)\n",
" Connection(T_const, pr, rks),\n",
" # Pressure -> both EoS (input port 1)\n",
" Connection(P_src, pr[1], rks[1]),\n",
" # Z output (port 1) -> scopes\n",
" Connection(pr[1], scp_pr),\n",
" Connection(rks[1], scp_rks),\n",
" ],\n",
" dt=1.0,\n",
")\n",
"\n",
"sim.run(100)"
]
"source": "sim = Simulation(\n [src_t, src_p, pr, rks, sco_pr, sco_rks],\n [\n Connection(src_t, pr, rks), # T -> both EoS\n Connection(src_p, pr[1], rks[1]), # P -> both EoS\n Connection(pr[1], sco_pr), # Z_PR\n Connection(rks[1], sco_rks), # Z_RKS\n ],\n dt=1.0,\n log=True,\n)\n\nsim.run(100)"
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": [
"time, Z_pr = scp_pr.read()\n",
"_, Z_rks = scp_rks.read()\n",
"P_vals = 10**(4 + time * 0.035) / 1e6 # MPa\n",
"\n",
"fig, ax = plt.subplots(figsize=(7, 5))\n",
"ax.semilogx(P_vals, Z_pr[0], label=\"Peng-Robinson\")\n",
"ax.semilogx(P_vals, Z_rks[0], \"--\", label=\"Soave-Redlich-Kwong\")\n",
"ax.axhline(1.0, color=\"gray\", linestyle=\"-.\", alpha=0.5, label=\"Ideal gas\")\n",
"ax.set_xlabel(\"Pressure [MPa]\")\n",
"ax.set_ylabel(\"Compressibility Factor Z\")\n",
"ax.set_title(\"Methane at T = 250 K\")\n",
"ax.legend()\n",
"ax.grid(True, alpha=0.3)\n",
"plt.tight_layout()\n",
"plt.show()"
]
"source": "time, [Z_pr] = sco_pr.read()\n_, [Z_rks] = sco_rks.read()\nP_vals = 10**(4 + time * 0.035) / 1e6 # MPa\n\nfig, ax = plt.subplots(figsize=(7, 5))\nax.semilogx(P_vals, Z_pr, label=\"Peng-Robinson\")\nax.semilogx(P_vals, Z_rks, \"--\", label=\"Soave-Redlich-Kwong\")\nax.axhline(1.0, color=\"gray\", linestyle=\"-.\", alpha=0.5, label=\"Ideal gas\")\nax.set_xlabel(\"Pressure [MPa]\")\nax.set_ylabel(\"Compressibility Factor Z\")\nax.set_title(\"Methane at T = 250 K\")\nax.legend()\nax.grid(True, alpha=0.3)\nplt.tight_layout()\nplt.show()"
},
{
"cell_type": "markdown",
Expand All @@ -140,52 +85,14 @@
"execution_count": null,
"metadata": {},
"outputs": [],
"source": [
"pr_mix = PengRobinson(\n",
" Tc=[190.6, 305.3],\n",
" Pc=[4.6e6, 4.872e6],\n",
" omega=[0.011, 0.099],\n",
" x=[0.7, 0.3],\n",
")\n",
"\n",
"T_const2 = Constant(300)\n",
"P_src2 = Source(func=lambda t: 10**(4 + t * 0.035))\n",
"scp_mix = Scope(labels=[\"Z_mixture\"])\n",
"\n",
"sim_mix = Simulation(\n",
" blocks=[T_const2, P_src2, pr_mix, scp_mix],\n",
" connections=[\n",
" Connection(T_const2, pr_mix),\n",
" Connection(P_src2, pr_mix[1]),\n",
" Connection(pr_mix[1], scp_mix),\n",
" ],\n",
" dt=1.0,\n",
")\n",
"\n",
"sim_mix.run(100)"
]
"source": "pr_mix = PengRobinson(\n Tc=[190.6, 305.3],\n Pc=[4.6e6, 4.872e6],\n omega=[0.011, 0.099],\n x=[0.7, 0.3],\n)\n\nsrc_t2 = Constant(300)\nsrc_p2 = Source(lambda t: 10**(4 + t * 0.035))\nsco_mix = Scope(labels=[\"Z_mixture\"])\n\nsim_mix = Simulation(\n [src_t2, src_p2, pr_mix, sco_mix],\n [\n Connection(src_t2, pr_mix),\n Connection(src_p2, pr_mix[1]),\n Connection(pr_mix[1], sco_mix),\n ],\n dt=1.0,\n log=True,\n)\n\nsim_mix.run(100)"
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": [
"time_m, Z_mix = scp_mix.read()\n",
"P_mix = 10**(4 + time_m * 0.035) / 1e6\n",
"\n",
"fig, ax = plt.subplots(figsize=(7, 5))\n",
"ax.semilogx(P_vals, Z_pr[0], label=\"Pure CH₄ (250 K)\")\n",
"ax.semilogx(P_mix, Z_mix[0], \"--\", label=\"70/30 CH₄-C₂H₆ (300 K)\")\n",
"ax.axhline(1.0, color=\"gray\", linestyle=\"-.\", alpha=0.5)\n",
"ax.set_xlabel(\"Pressure [MPa]\")\n",
"ax.set_ylabel(\"Compressibility Factor Z\")\n",
"ax.set_title(\"Peng-Robinson: Pure vs Mixture\")\n",
"ax.legend()\n",
"ax.grid(True, alpha=0.3)\n",
"plt.tight_layout()\n",
"plt.show()"
]
"source": "time_m, [Z_mix] = sco_mix.read()\nP_mix = 10**(4 + time_m * 0.035) / 1e6\n\nfig, ax = plt.subplots(figsize=(7, 5))\nax.semilogx(P_vals, Z_pr, label=\"Pure CH₄ (250 K)\")\nax.semilogx(P_mix, Z_mix, \"--\", label=\"70/30 CH₄-C₂H₆ (300 K)\")\nax.axhline(1.0, color=\"gray\", linestyle=\"-.\", alpha=0.5)\nax.set_xlabel(\"Pressure [MPa]\")\nax.set_ylabel(\"Compressibility Factor Z\")\nax.set_title(\"Peng-Robinson: Pure vs Mixture\")\nax.legend()\nax.grid(True, alpha=0.3)\nplt.tight_layout()\nplt.show()"
},
{
"cell_type": "markdown",
Expand All @@ -208,4 +115,4 @@
},
"nbformat": 4,
"nbformat_minor": 4
}
}
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