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# -*- coding: utf-8 -*- Copyright (C) 2016, Caleb Bell <Caleb.Andrew.Bell@gmail.com>
Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:
The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.
THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.'''
HfSO2=-296800, HfBr2=30880, HfI2=62417, HfHCl=-92173, HfHF=-272711, HfP4O10=-3009940, HfO2=0, HfN2=0): '''Calculates the heat of combustion, in J/mol. Value non-hydrocarbons is not correct, but still calculable.
Parameters ---------- atoms : dict Dictionary of atoms and their counts, [] Hf : float Heat of formation of given chemical, [J/mol] HfH2O : float, optional Heat of formation of water, [J/mol] HfCO2 : float, optional Heat of formation of carbon dioxide, [J/mol] HfSO2 : float, optional Heat of formation of sulfur dioxide, [J/mol] HfBr2 : float, optional Heat of formation of bromine, [J/mol] HfI2 : float, optional Heat of formation of iodine, [J/mol] HfHCl : float, optional Heat of formation of chlorine, [J/mol] HfHF : float, optional Heat of formation of hydrogen fluoride, [J/mol] HfP4O10 : float, optional Heat of formation of phosphorus pentoxide, [J/mol] HfO2 : float, optional Heat of formation of oxygen, [J/mol] HfN2 : float, optional Heat of formation of nitrogen, [J/mol]
Returns ------- Hc : float Heat of combustion of chemical, [J/mol]
Notes ----- Default heats of formation for chemicals are at 298 K, 1 atm.
Examples -------- Liquid methanol burning
>>> Hcombustion({'H': 4, 'C': 1, 'O': 1}, Hf=-239100) -726024.0
References ---------- .. [1] Definition of heat of combustion. ''' if not Hf or not atoms: return None nC, nH, nN, nO, nS, nBr, nI, nCl, nF, nP = 0, 0, 0, 0, 0, 0, 0, 0, 0, 0
if 'C' in atoms and atoms['C'] != 0: nC = atoms['C'] else: return None # C is necessary for this formula if 'H' in atoms: nH = atoms['H'] if 'N' in atoms: nN = atoms['N'] if 'O' in atoms: nO = atoms['O'] if 'S' in atoms: nS = atoms['S'] if 'Br' in atoms: nBr = atoms['Br'] if 'I' in atoms: nI = atoms['I'] if 'Cl' in atoms: nCl = atoms['Cl'] if 'F' in atoms: nF = atoms['F'] if 'P' in atoms: nP = atoms['P']
nO2_req = nC + nS + nH/4. + 5*nP/4. - (nCl + nF)/4. - nO/2. nCO2 = nC nBr2 = nBr/2. nI2 = nI/2.
nHCl = nCl nHF = nF
nSO2 = nS
nN2 = nN/2. nP4O10 = nP/4. nH2O = (nH - nCl - nF)/2.
Hc = (nBr2*HfBr2 + nI2*HfI2) + (nHCl*HfHCl + nHF*HfHF) + nSO2*HfSO2 + \ nN2*HfN2 + nP4O10*HfP4O10 + nH2O*HfH2O - nO2_req*HfO2 + nCO2*HfCO2 - Hf return Hc |