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diff --git a/Elements_of_Physical_Chemistry_by_Atkins_Peter/Chapter20.ipynb b/Elements_of_Physical_Chemistry_by_Atkins_Peter/Chapter20.ipynb new file mode 100755 index 00000000..cb95fd4e --- /dev/null +++ b/Elements_of_Physical_Chemistry_by_Atkins_Peter/Chapter20.ipynb @@ -0,0 +1,250 @@ +{
+ "metadata": {
+ "name": ""
+ },
+ "nbformat": 3,
+ "nbformat_minor": 0,
+ "worksheets": [
+ {
+ "cells": [
+ {
+ "cell_type": "heading",
+ "level": 1,
+ "metadata": {},
+ "source": [
+ "Chapter 20 - Statistical thermodynamics"
+ ]
+ },
+ {
+ "cell_type": "heading",
+ "level": 2,
+ "metadata": {},
+ "source": [
+ "Example I1 - Pg 477"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "collapsed": false,
+ "input": [
+ "#calculate the relative populations of boat and chair conformations\n",
+ "#Initialization of variables\n",
+ "import math\n",
+ "E=22*1000. #kJ/mol\n",
+ "T=293. #K \n",
+ "#calculations\n",
+ "ratio=math.pow(math.e,(-E/(8.31451*T)))\n",
+ "#results\n",
+ "print '%s %.1e' %(\"Relative populations of boat and chair conformations is \",ratio)\n"
+ ],
+ "language": "python",
+ "metadata": {},
+ "outputs": [
+ {
+ "output_type": "stream",
+ "stream": "stdout",
+ "text": [
+ "Relative populations of boat and chair conformations is 1.2e-04\n"
+ ]
+ }
+ ],
+ "prompt_number": 1
+ },
+ {
+ "cell_type": "heading",
+ "level": 2,
+ "metadata": {},
+ "source": [
+ "Example I2 - Pg 478"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "collapsed": false,
+ "input": [
+ "#calculate the required ratio\n",
+ "#Initialization of variables\n",
+ "import math\n",
+ "g2=5.\n",
+ "g1=3.\n",
+ "E2=6.\n",
+ "E1=2.\n",
+ "k=1.38*math.pow(10,-23) #J/K\n",
+ "h=6.626*math.pow(10,-34) #J s\n",
+ "B=3.18*math.pow(10,11) #Hz\n",
+ "T =298 #K\n",
+ "#calculations\n",
+ "ratio=g2/g1 *(math.pow(math.e,((E1-E2)*h*B/(k*T))))\n",
+ "#results\n",
+ "print '%s %.2f' %(\"Ratio= \",ratio)\n"
+ ],
+ "language": "python",
+ "metadata": {},
+ "outputs": [
+ {
+ "output_type": "stream",
+ "stream": "stdout",
+ "text": [
+ "Ratio= 1.36\n"
+ ]
+ }
+ ],
+ "prompt_number": 2
+ },
+ {
+ "cell_type": "heading",
+ "level": 2,
+ "metadata": {},
+ "source": [
+ "Example I3 - Pg 481"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "collapsed": false,
+ "input": [
+ "#calculate the translational partition function\n",
+ "#Initialization of variables\n",
+ "import math\n",
+ "T=298 #K\n",
+ "m=32*1.66054*math.pow(10,-27) #kg\n",
+ "k=1.38066*math.pow(10,-23) #j/k\n",
+ "V=math.pow(10,-4) #m^3\n",
+ "h=6.62608*math.pow(10,-34) #J/s\n",
+ "#calculations\n",
+ "q=math.pow((2*math.pi*m*k*T),1.5) *V/h/h/h \n",
+ "#results\n",
+ "print '%s %.2e' %(\"Translational partition function = \",q)\n"
+ ],
+ "language": "python",
+ "metadata": {},
+ "outputs": [
+ {
+ "output_type": "stream",
+ "stream": "stdout",
+ "text": [
+ "Translational partition function = 1.75e+28\n"
+ ]
+ }
+ ],
+ "prompt_number": 3
+ },
+ {
+ "cell_type": "heading",
+ "level": 2,
+ "metadata": {},
+ "source": [
+ "Example E1 - Pg 479"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "collapsed": false,
+ "input": [
+ "#calculate the partition function at 20 C\n",
+ "#Initialization of variables\n",
+ "import math\n",
+ "E=22 #kJ/mol\n",
+ "R=8.214 #J/K mol\n",
+ "T=293 #K\n",
+ "#Calculations\n",
+ "q=1+math.pow(math.e,(-E*1000. /(R*T)))\n",
+ "#results\n",
+ "print '%s %.4f' %(\"At 20 C, partition function = \",q)\n"
+ ],
+ "language": "python",
+ "metadata": {},
+ "outputs": [
+ {
+ "output_type": "stream",
+ "stream": "stdout",
+ "text": [
+ "At 20 C, partition function = 1.0001\n"
+ ]
+ }
+ ],
+ "prompt_number": 4
+ },
+ {
+ "cell_type": "heading",
+ "level": 2,
+ "metadata": {},
+ "source": [
+ "Example E3 - Pg 485"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "collapsed": false,
+ "input": [
+ "#calculate the contribution to rotational motion\n",
+ "#Initialization of variables\n",
+ "import math\n",
+ "k=1.38*math.pow(10,-23) #J/K\n",
+ "h=6.626*math.pow(10,-34) #J s\n",
+ "B=3.18*math.pow(10,11) #Hz\n",
+ "T=298 #K\n",
+ "R=8.314 #J/K mol\n",
+ "#calculations\n",
+ "Sm=R*(1+math.log(k*T/(h*B)))\n",
+ "#results\n",
+ "print '%s %.1f %s' %(\"Contribution to rotational motion=\",Sm,\"J/ K mol\")\n"
+ ],
+ "language": "python",
+ "metadata": {},
+ "outputs": [
+ {
+ "output_type": "stream",
+ "stream": "stdout",
+ "text": [
+ "Contribution to rotational motion= 33.0 J/ K mol\n"
+ ]
+ }
+ ],
+ "prompt_number": 5
+ },
+ {
+ "cell_type": "heading",
+ "level": 2,
+ "metadata": {},
+ "source": [
+ "Example E5 - Pg 488"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "collapsed": false,
+ "input": [
+ "#calculate the Equilibrium constant\n",
+ "#Initialization of variables\n",
+ "import math\n",
+ "me=9.10939*math.pow(10,-31) #kg\n",
+ "k=1.38*math.pow(10,-23) #J/K\n",
+ "h=6.626*math.pow(10,-34) #J s\n",
+ "p=math.pow(10,5) #Pa\n",
+ "T=1000 #K\n",
+ "R=8.314 #J/K mol\n",
+ "I=376*1000. #J/mol\n",
+ "#calculations\n",
+ "K=math.pow((2*math.pi*me),1.5) *math.pow((k*T),2.5) /(p*h*h*h) *math.pow(math.e,(-I/(R*T)))\n",
+ "#results\n",
+ "print '%s %.2e' %(\"Equilibrium constant = \",K)\n"
+ ],
+ "language": "python",
+ "metadata": {},
+ "outputs": [
+ {
+ "output_type": "stream",
+ "stream": "stdout",
+ "text": [
+ "Equilibrium constant = 2.41e-19\n"
+ ]
+ }
+ ],
+ "prompt_number": 6
+ }
+ ],
+ "metadata": {}
+ }
+ ]
+}
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