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Update ipython show case #5

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Update ipython show case #5

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160 changes: 116 additions & 44 deletions Ipython/pyrms example.ipynb
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Original file line number Diff line number Diff line change
@@ -1,123 +1,195 @@
{
"cells": [
{
"cell_type": "markdown",
"source": [
"## 0. Package Loading"
],
"metadata": {}
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": [
"from diffeqpy import de\n",
"from pyrms import rms\n",
"from matplotlib import pyplot as plt\n",
"%matplotlib inline"
]
],
"outputs": [],
"metadata": {}
},
{
"cell_type": "markdown",
"source": [
"## 1. Read input file\n",
"\n",
"An example of H2 combustion is included."
],
"metadata": {}
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": [
"phaseDict = rms.readinput(\"../pyrms/testing/superminimal.rms\")"
]
],
"outputs": [],
"metadata": {}
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": [
"spcs = phaseDict[\"gas\"][\"Species\"]\n",
"rxns = phaseDict[\"gas\"][\"Reactions\"]"
]
"spcs = phaseDict[\"phase\"][\"Species\"]\n",
"rxns = phaseDict[\"phase\"][\"Reactions\"]"
],
"outputs": [],
"metadata": {}
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"source": [
"ig = rms.IdealGas(spcs, rxns, name=\"phase\")"
],
"outputs": [],
"metadata": {}
},
{
"cell_type": "markdown",
"source": [
"ig = rms.IdealGas(spcs,rxns,name=\"gas\")"
]
"## 2. Define initial condition and domain\n",
"An example of constant TP domain is shown, where initial T, p, and composition is required."
],
"metadata": {}
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": [
"initialconds = {\"T\":1000.0,\"P\":10.0e5,\"H2\":2.0,\"O2\":1.0}"
]
"initialconds = {\"T\": 1000.0, \"P\": 10.0e5, \"H2\": 2.0, \"O2\": 1.0}"
],
"outputs": [],
"metadata": {}
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"source": [
"domain, y0, p = rms.ConstantTPDomain(phase=ig, initialconds=initialconds)"
],
"outputs": [],
"metadata": {}
},
{
"cell_type": "markdown",
"source": [
"domain,y0 = rms.ConstantTPDomain(phase=ig,initialconds=initialconds)"
]
"## 3. Construct the reactor instance and simulate the system\n",
"input"
],
"metadata": {}
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": [
"react = rms.Reactor(domain,y0,(0.0,10.001))"
]
"tf = 10.001\n",
"solver = de.CVODE_BDF()\n",
"abstol=1e-20\n",
"reltol=1e-8"
],
"outputs": [],
"metadata": {}
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"source": [
"react = rms.Reactor(domain, y0, (0.0, tf))"
],
"outputs": [],
"metadata": {}
},
{
"cell_type": "code",
"execution_count": null,
"source": [
"sol = de.solve(react.ode,de.CVODE_BDF(),abstol=1e-20,reltol=1e-8)"
]
"sol = de.solve(react.ode, solver, abstol=abstol, reltol=reltol)"
],
"outputs": [],
"metadata": {}
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"source": [
"sim = rms.Simulation(sol, domain)"
],
"outputs": [],
"metadata": {}
},
{
"cell_type": "markdown",
"source": [
"sim = rms.Simulation(sol,domain)"
]
"## 4. Results"
],
"metadata": {}
},
{
"cell_type": "markdown",
"source": [
"Mole fraction"
],
"metadata": {}
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"source": [
"rms.plotmolefractions(sim, 10.0)"
],
"outputs": [],
"metadata": {}
},
{
"cell_type": "markdown",
"source": [
"rms.plotmolefractions(sim,10.0)"
]
"ROP"
],
"metadata": {}
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"source": [
"rms.plotrops(sim, \"OH\", 1.0, N=10)"
],
"outputs": [],
"metadata": {}
},
{
"cell_type": "markdown",
"source": [
"rms.plotrops(sim,\"OH(D)\",1.0,N=10)"
]
"Flux Diagram"
],
"metadata": {}
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": [
"rms.getfluxdiagram(sim,1.0)"
]
"rms.getfluxdiagram(sim, 1.0)"
],
"outputs": [],
"metadata": {}
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"source": [],
"outputs": [],
"source": []
"metadata": {}
}
],
"metadata": {
Expand All @@ -141,4 +213,4 @@
},
"nbformat": 4,
"nbformat_minor": 2
}
}
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