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Diffstat (limited to 'Thermodynamics,_Statistical_Thermodynamics,_&_Kinetics/Chapter04.ipynb')
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diff --git a/Thermodynamics,_Statistical_Thermodynamics,_&_Kinetics/Chapter04.ipynb b/Thermodynamics,_Statistical_Thermodynamics,_&_Kinetics/Chapter04.ipynb new file mode 100755 index 00000000..c9094478 --- /dev/null +++ b/Thermodynamics,_Statistical_Thermodynamics,_&_Kinetics/Chapter04.ipynb @@ -0,0 +1,204 @@ +{
+ "metadata": {
+ "name": "",
+ "signature": "sha256:c9abd3a4addb064e928970d9b53877d65c2d3bdaa244a23d35c0b5616eab425e"
+ },
+ "nbformat": 3,
+ "nbformat_minor": 0,
+ "worksheets": [
+ {
+ "cells": [
+ {
+ "cell_type": "heading",
+ "level": 1,
+ "metadata": {},
+ "source": [
+ "Chapter 04: Thermochemistry"
+ ]
+ },
+ {
+ "cell_type": "heading",
+ "level": 2,
+ "metadata": {},
+ "source": [
+ "Example Problem 4.1, Page Number 68"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "collapsed": false,
+ "input": [
+ "#Varialble Declaration\n",
+ "DH0_H2O = 241.8 #Std Enthalpy of reaxtion of Water Fomation backward rxn, kJ/mol\n",
+ "DH0_2H = 2*218.0 #Std Enthalpy of formation of Hydrogen atom, kJ/mol\n",
+ "DH0_O = 249.2 #Std Enthalpy of formation of Oxygen atom, kJ/mol\n",
+ "R = 8.314 #Ideal gas constant, J/(mol.K)\n",
+ "Dn = 2.0\n",
+ "T = 298.15 #Std. Temperature, K\n",
+ "#Calculation\n",
+ "DH0_2HO = DH0_H2O + DH0_2H + DH0_O\n",
+ "DU0 = (DH0_2HO - Dn*R*T*1e-3)/2\n",
+ "\n",
+ "#Results\n",
+ "print 'Avergae Enthalpy change required for breaking both OH bonds %4.1f kJ/mol'%DH0_2HO\n",
+ "print 'Average bond energy required for breaking both OH bonds %4.1f kJ/mol'%DU0"
+ ],
+ "language": "python",
+ "metadata": {},
+ "outputs": [
+ {
+ "output_type": "stream",
+ "stream": "stdout",
+ "text": [
+ "Avergae Enthalpy change required for breaking both OH bonds 927.0 kJ/mol\n",
+ "Average bond energy required for breaking both OH bonds 461.0 kJ/mol\n"
+ ]
+ }
+ ],
+ "prompt_number": 5
+ },
+ {
+ "cell_type": "heading",
+ "level": 2,
+ "metadata": {},
+ "source": [
+ "Example 4.2, Page Number 70"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "collapsed": false,
+ "input": [
+ "import numpy as np\n",
+ "from sympy import *\n",
+ "\n",
+ "#Variable Declaration\n",
+ "a = ([29.064, 31.695, 28.165]) #Constant 'a' in Heat capacity equation, J/(mol.K)\n",
+ "b = ([-0.8363e-3, 10.143e-3, 1.809e-3]) #Constant 'b' in Heat capacity equation, J/(mol.K)\n",
+ "c = ([20.111e-7, -40.373e-7, 15.464e-7]) #Constant 'a' in Heat capacity equation, J/(mol.K)\n",
+ "delHf0HCl = -92.3 #Std. Heat of formation of HCl, kJ/mol\n",
+ "T1, T2 = 298.15, 1450 #Std and final temperature, K\n",
+ "\n",
+ "#Calculations\n",
+ "T = symbols('T')\n",
+ "DA = a[2]-(a[0]+a[1])/2\n",
+ "DB = b[2]-(b[0]+b[1])/2\n",
+ "DC = c[2]-(c[0]+c[1])/2\n",
+ "\n",
+ "expr = integrate( DA + DB*T + DC*T**2, (T,T1,T2))\n",
+ "DHR1450= expr/1000 + delHf0HCl\n",
+ "\n",
+ "#Results\n",
+ "print 'Heat of reaction for HCl formation is %4.1f kJ/mol'%DHR1450"
+ ],
+ "language": "python",
+ "metadata": {},
+ "outputs": [
+ {
+ "output_type": "stream",
+ "stream": "stdout",
+ "text": [
+ "Heat of reaction for HCl formation is -95.1 kJ/mol\n"
+ ]
+ }
+ ],
+ "prompt_number": 23
+ },
+ {
+ "cell_type": "heading",
+ "level": 2,
+ "metadata": {},
+ "source": [
+ "Example 4.3, Page Number 72"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "collapsed": false,
+ "input": [
+ "#Varialble Declaration\n",
+ "ms1 = 0.972 #Mass of cyclohexane, g\n",
+ "DT1 = 2.98 #Change in temperature for bath, \u00b0C\n",
+ "DUR1 = -3913e3 #Std Internal energy change, J/mol\n",
+ "mw = 1.812e3 #Mass of water, g\n",
+ "ms2 = 0.857 #Mass of benzene, g\n",
+ "Ms1 = 84.16\n",
+ "Ms2 = 78.12\n",
+ "DT2 = 2.36 #Change in temperature for bath, \u00b0C\n",
+ "Mw = 18.02\n",
+ "Cpw = 75.3 \n",
+ "\n",
+ "#Calculation\n",
+ "\n",
+ "Ccal = ((-ms1/Ms1)*DUR1-(mw/Mw)*Cpw*DT1)/DT1\n",
+ "DUR2 = (-Ms2/ms2)*((mw/Mw)*Cpw*DT2+Ccal*DT2)\n",
+ "\n",
+ "#Results\n",
+ "print 'Calorimeter constant %4.2e J/\u00b0C'%Ccal\n",
+ "print 'Enthalpy of rection for benzene %4.2e J/mol'%DUR2"
+ ],
+ "language": "python",
+ "metadata": {},
+ "outputs": [
+ {
+ "output_type": "stream",
+ "stream": "stdout",
+ "text": [
+ "Heat capacity of calorimeter 7.59e+03 J/\u00b0C\n",
+ "Enthalpy of rection for benzene -3.26e+06 J/mol\n"
+ ]
+ }
+ ],
+ "prompt_number": 27
+ },
+ {
+ "cell_type": "heading",
+ "level": 2,
+ "metadata": {},
+ "source": [
+ "Example 4.4, Page Number 73"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "collapsed": false,
+ "input": [
+ "#Varialble Declaration\n",
+ "ms = 1.423 #Mass of Na2SO4, g\n",
+ "mw = 100.34 #Mass of Na2SO4, g\n",
+ "DT = 0.037 #Change in temperature for solution, K\n",
+ "Mw = 18.02 #Molecular wt of Water\n",
+ "Ms = 142.04 #Molecular wt of ms Na2SO4\n",
+ "Ccal = 342.5 #Calorimeter constant, J/K\n",
+ "#Data\n",
+ "DHfNa = -240.1\n",
+ "DHfSO4 = -909.3\n",
+ "DHfNa2SO4 = -1387.1\n",
+ "\n",
+ "#Calculation\n",
+ "DHs = (-Ms/ms)*((mw/Mw)*Cpw*DT+Ccal*DT)\n",
+ "DHsolD = 2*DHfNa + DHfSO4 - DHfNa2SO4\n",
+ "\n",
+ "#Results\n",
+ "print 'Enthalpy of solution for Na2SO4 %4.2e J/mol'%DHs\n",
+ "print 'Enthalpy of solution for Na2SO4 from Data %4.2e J/mol'%DHsolD"
+ ],
+ "language": "python",
+ "metadata": {},
+ "outputs": [
+ {
+ "output_type": "stream",
+ "stream": "stdout",
+ "text": [
+ "Enthalpy of solution for Na2SO4 -2.81e+03 J/mol\n",
+ "Enthalpy of solution for Na2SO4 from Data -2.40e+00 J/mol\n"
+ ]
+ }
+ ],
+ "prompt_number": 33
+ }
+ ],
+ "metadata": {}
+ }
+ ]
+}
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