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Diffstat (limited to 'Elements_of_Physical_Chemistry/Chapter7.ipynb')
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diff --git a/Elements_of_Physical_Chemistry/Chapter7.ipynb b/Elements_of_Physical_Chemistry/Chapter7.ipynb new file mode 100755 index 00000000..db391867 --- /dev/null +++ b/Elements_of_Physical_Chemistry/Chapter7.ipynb @@ -0,0 +1,346 @@ +{
+ "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": {}
+ }
+ ]
+}
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