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{
"metadata": {
"name": ""
},
"nbformat": 3,
"nbformat_minor": 0,
"worksheets": [
{
"cells": [
{
"cell_type": "heading",
"level": 1,
"metadata": {},
"source": [
"Chapter 7 - Principles of chemical equilibrium"
]
},
{
"cell_type": "heading",
"level": 2,
"metadata": {},
"source": [
"Example E1 - Pg 147"
]
},
{
"cell_type": "code",
"collapsed": false,
"input": [
"#Calculate the reaction gibbs energy\n",
"#Initialization of variables\n",
"import math\n",
"G=-31. #kJ/mol\n",
"T=37+273. #K\n",
"Cadp=1/1000. #mmol/L\n",
"Cp=8/1000. #mmol/L\n",
"Catp=8/1000. #mmol/L\n",
"R=8.314 #J/K mol\n",
"#calculations\n",
"Q=Cadp*Cp/Catp\n",
"deltaG=G+R*T*math.log(Q) /1000.\n",
"#results\n",
"print '%s %.1f %s' %(\"Reaction Gibbs energy =\",deltaG,\" kJ/mol\")\n"
],
"language": "python",
"metadata": {},
"outputs": [
{
"output_type": "stream",
"stream": "stdout",
"text": [
"Reaction Gibbs energy = -48.8 kJ/mol\n"
]
}
],
"prompt_number": 1
},
{
"cell_type": "heading",
"level": 2,
"metadata": {},
"source": [
"Example E2 - Pg 149"
]
},
{
"cell_type": "code",
"collapsed": false,
"input": [
"#Calculate the gibbs energy\n",
"#Initialization of variables\n",
"Hr=-285.83 #kJ/mol\n",
"Sr=-163.34 #J/ K mol\n",
"T=298.15 #K\n",
"#calculations\n",
"Gr=Hr-T*Sr/1000.\n",
"#results\n",
"print '%s %.2f %s' %('Gibbs energy =',Gr,'kJ/mol')\n"
],
"language": "python",
"metadata": {},
"outputs": [
{
"output_type": "stream",
"stream": "stdout",
"text": [
"Gibbs energy = -237.13 kJ/mol\n"
]
}
],
"prompt_number": 2
},
{
"cell_type": "heading",
"level": 2,
"metadata": {},
"source": [
"Example E3 - Pg 153"
]
},
{
"cell_type": "code",
"collapsed": false,
"input": [
"#calculate the change in gibbs energy\n",
"#Initialization of variables\n",
"import math\n",
"aADP=1 #mol/L\n",
"aP=1 #mol/L\n",
"aATP=1 #mol/L\n",
"aH2O=1 #mol/L\n",
"aH=math.pow(10,-7) #mol/L\n",
"G=10 #kJ/mol\n",
"T=298. #K\n",
"R=8.314 #J/K mol\n",
"#calculations\n",
"Q=aADP*aP*aH/(aATP*aH2O)\n",
"Gr=G+R*T*math.log(Q)/1000.\n",
"#results\n",
"print '%s %.1f %s' %('Change in nGibbs energy =',Gr,'kJ/mol')\n"
],
"language": "python",
"metadata": {},
"outputs": [
{
"output_type": "stream",
"stream": "stdout",
"text": [
"Change in nGibbs energy = -29.9 kJ/mol\n"
]
}
],
"prompt_number": 3
},
{
"cell_type": "heading",
"level": 2,
"metadata": {},
"source": [
"Example E4 - Pg 155"
]
},
{
"cell_type": "code",
"collapsed": false,
"input": [
"#Calculate the equivalent fration\n",
"#Initialization of variables\n",
"Gr=1.7*1000 #J/mol\n",
"T=298. #K\n",
"R=8.314 #J/K mol\n",
"K=0.5\n",
"#calculations\n",
"GbyRT=Gr/(R*T)\n",
"feq=K/(K+1)\n",
"#results\n",
"print '%s %.2f' %(\"Equivalent fraction = \",feq)\n",
"print '%s' %(\"For the second part, Gr=1.7 + 2.48 ln(f/1-f)\")\n"
],
"language": "python",
"metadata": {},
"outputs": [
{
"output_type": "stream",
"stream": "stdout",
"text": [
"Equivalent fraction = 0.33\n",
"For the second part, Gr=1.7 + 2.48 ln(f/1-f)\n"
]
}
],
"prompt_number": 4
},
{
"cell_type": "heading",
"level": 2,
"metadata": {},
"source": [
"Example E5 - Pg 157"
]
},
{
"cell_type": "code",
"collapsed": false,
"input": [
"#Calculate the pressure of N2,H2,NH3 gases\n",
"#Initialization of variables\n",
"import math\n",
"import numpy\n",
"species=(['N2', 'H2', 'NH3'])\n",
"change=(['-x', '-3x', '2x'])\n",
"E=(['1-x', '3-3x', '2x'])\n",
"print '%s' %(\"Concentration table\")\n",
"print '%s' %(\"species\")\n",
"print '%s' %(\"change\")\n",
"print(E)\n",
"K=977.\n",
"#Calculations\n",
"g=math.sqrt(27*K/4.)\n",
"vector=([g, -(2*g +1), g])\n",
"sol=numpy.roots(vector)[1]\n",
"\n",
"PN2=1-sol\n",
"PH2=3-3*sol\n",
"PNH3=2*sol\n",
"K=math.pow(PNH3,2)/(math.pow(PH2,3) *PN2)\n",
"#results\n",
"print '%s %.2f %s' %(\"Pressure of N2 gas = \",PN2,\"bar\")\n",
"print '%s %.2f %s' %(\"\\n Pressure of H2 gas =\",PH2,\"bar\")\n",
"print '%s %.2f %s' %(\"\\n Pressure of NH3 gas =\",PNH3,\"bar\")\n",
"print '%s %.2e %s' %(\"\\n K final =\",K,\"> it is close to original value.\")"
],
"language": "python",
"metadata": {},
"outputs": [
{
"output_type": "stream",
"stream": "stdout",
"text": [
"Concentration table\n",
"species\n",
"change\n",
"['1-x', '3-3x', '2x']\n",
"Pressure of N2 gas = 0.10 bar\n",
"\n",
" Pressure of H2 gas = 0.31 bar\n",
"\n",
" Pressure of NH3 gas = 1.79 bar\n",
"\n",
" K final = 9.77e+02 > it is close to original value.\n"
]
}
],
"prompt_number": 2
},
{
"cell_type": "heading",
"level": 2,
"metadata": {},
"source": [
"Example I2 - Pg 148"
]
},
{
"cell_type": "code",
"collapsed": false,
"input": [
"#Calculate the equilibrium constant\n",
"#Initialization of variables\n",
"import math\n",
"Gr=-3.40 #kJ/mol\n",
"R=8.314 #J/k mol\n",
"T=298. #K\n",
"#calculations\n",
"lnK=Gr*1000./(R*T)\n",
"K=math.exp(lnK)\n",
"#results\n",
"print '%s %.2f' %('Equilibrium constant K= ',K)\n"
],
"language": "python",
"metadata": {},
"outputs": [
{
"output_type": "stream",
"stream": "stdout",
"text": [
"Equilibrium constant K= 0.25\n"
]
}
],
"prompt_number": 6
},
{
"cell_type": "heading",
"level": 2,
"metadata": {},
"source": [
"Example I3 - Pg 149"
]
},
{
"cell_type": "code",
"collapsed": false,
"input": [
"#Calculate the decomposition temperature\n",
"#Initialization of variables\n",
"Hr=178. #kJ/mol\n",
"Sr=161. #J/K mol\n",
"#calculations\n",
"T=Hr*1000 /Sr\n",
"#results\n",
"print '%s %.2e %s' %(\"Decompostion temperature =\",T,\"K\")\n"
],
"language": "python",
"metadata": {},
"outputs": [
{
"output_type": "stream",
"stream": "stdout",
"text": [
"Decompostion temperature = 1.11e+03 K\n"
]
}
],
"prompt_number": 8
},
{
"cell_type": "heading",
"level": 2,
"metadata": {},
"source": [
"Example I4 - Pg 151"
]
},
{
"cell_type": "code",
"collapsed": false,
"input": [
"#Calculate the standard reaction gibbs energy\n",
"#Initialization of variables\n",
"GCO2=-394. #kJ/mol\n",
"GCO=-137. #kJ/mol\n",
"GO2=0\n",
"#calculations\n",
"deltaG=2*GCO2-2*GCO+GO2\n",
"#results\n",
"print '%s %d %s' %('Standard reaction gibbs energy =',deltaG,' kJ/mol')\n"
],
"language": "python",
"metadata": {},
"outputs": [
{
"output_type": "stream",
"stream": "stdout",
"text": [
"Standard reaction gibbs energy = -514 kJ/mol\n"
]
}
],
"prompt_number": 9
}
],
"metadata": {}
}
]
}
|
