-
Notifications
You must be signed in to change notification settings - Fork 5
Expand file tree
/
Copy pathtest_chem_entalpy.py
More file actions
executable file
·128 lines (91 loc) · 5.77 KB
/
test_chem_entalpy.py
File metadata and controls
executable file
·128 lines (91 loc) · 5.77 KB
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
#!/usr/bin/python
import re
import numpy as np
import sys
from pySimE import chemistry as ch
'''
names = ( 'sucrose', 'potassium nitrate', 'potassium carbonate', 'carbon dioxide', 'water', 'nitrogen' )
print "============"
comps = ch.names2comps( names, ch.substance_dict )
ch.printNiceMap( names, comps )
print "============"
masses = ch.comps2mass ( comps, ch.element_dict )
ch.printNiceMap( names, masses )
print "============"
coefs = ch.atomicBalance( names, comps, pivot=0 )
ch.printNiceMap( names, coefs )
print "============"
Hs = ch.takeSubstanceParam( names, 'enthalpy' )
ch.printNiceMap( names, Hs )
Htot = sum( coefs * np.array(Hs) )
print " enthalpy_change = ", Htot, " kJ/mol "
coefs_left = -np.fmin( coefs, 0 );
coefs_right = np.fmax( coefs, 0 )
Mtot = sum( coefs_left * np.array( masses ) )
print " total mass = ", Mtot, " g/mol "
print " Energy density = ", Htot / Mtot, " MJ/kg "
#ch.atomicBalance( names, comps, pivot=0 )
'''
print
print
print "============= sucrose + potassium nitrate "
print "============="; ch.reactionEnthalpy( [ 'sucrose', 'potassium nitrate', 'potassium hydroxide', 'carbon monoxide', 'water', 'nitrogen' ] )
print "============="; ch.reactionEnthalpy( [ 'sucrose', 'potassium nitrate', 'potassium hydroxide', 'carbon dioxide', 'water', 'nitrogen' ] )
print "============="; ch.reactionEnthalpy( [ 'sucrose', 'potassium nitrate', 'potassium carbonate', 'carbon dioxide', 'water', 'nitrogen' ] )
print
print
print "============= glycerol + potassium nitrate "
print "============="; ch.reactionEnthalpy( [ 'glycerol', 'potassium nitrate', 'potassium hydroxide', 'carbon monoxide', 'water', 'nitrogen' ] )
print "============="; ch.reactionEnthalpy( [ 'glycerol', 'potassium nitrate', 'potassium hydroxide', 'carbon dioxide', 'water', 'nitrogen' ] )
print "============="; ch.reactionEnthalpy( [ 'glycerol', 'potassium nitrate', 'potassium carbonate', 'carbon dioxide', 'water', 'nitrogen' ] )
print
print
print "============= citric acid + potassium nitrate "
print "============="; ch.reactionEnthalpy( [ 'citric acid', 'potassium nitrate', 'potassium hydroxide', 'carbon monoxide', 'water', 'nitrogen' ] )
print "============="; ch.reactionEnthalpy( [ 'citric acid', 'potassium nitrate', 'potassium hydroxide', 'carbon dioxide', 'water', 'nitrogen' ] )
print "============="; ch.reactionEnthalpy( [ 'citric acid', 'potassium nitrate', 'potassium carbonate', 'carbon dioxide', 'water', 'nitrogen' ] )
print
print
print "============= sucrose + calcium nitrate "
print "============="; ch.reactionEnthalpy( [ 'sucrose', 'calcium nitrate', 'calcium oxide', 'carbon monoxide', 'water', 'nitrogen' ] )
print "============="; ch.reactionEnthalpy( [ 'sucrose', 'calcium nitrate', 'calcium oxide', 'carbon dioxide', 'water', 'nitrogen' ] )
print "============="; ch.reactionEnthalpy( [ 'sucrose', 'calcium nitrate', 'calcium carbonate', 'carbon dioxide', 'water', 'nitrogen' ] )
print
print
print "============= glycerol + calcium nitrate "
print "============="; ch.reactionEnthalpy( [ 'glycerol', 'calcium nitrate', 'calcium oxide', 'carbon monoxide', 'water', 'nitrogen' ] )
print "============="; ch.reactionEnthalpy( [ 'glycerol', 'calcium nitrate', 'calcium oxide', 'carbon dioxide', 'water', 'nitrogen' ] )
print "============="; ch.reactionEnthalpy( [ 'glycerol', 'calcium nitrate', 'calcium carbonate', 'carbon dioxide', 'water', 'nitrogen' ] )
print
print
print "============= citric acid + calcium nitrate "
print "============="; ch.reactionEnthalpy( [ 'citric acid', 'calcium nitrate', 'calcium oxide', 'carbon monoxide', 'water', 'nitrogen' ] )
print "============="; ch.reactionEnthalpy( [ 'citric acid', 'calcium nitrate', 'calcium oxide', 'carbon dioxide', 'water', 'nitrogen' ] )
print "============="; ch.reactionEnthalpy( [ 'citric acid', 'calcium nitrate', 'calcium carbonate', 'carbon dioxide', 'water', 'nitrogen' ] )
print
print
print "============= aluminium + potassium permanganate "; ch.reactionEnthalpy( [ 'aluminium', 'potassium permanganate', 'potassium aluminate', 'aluminium oxide', 'manganese' ] )
print "============= aluminium + potassium nitrate "; ch.reactionEnthalpy( [ 'aluminium', 'potassium nitrate', 'potassium aluminate', 'aluminium oxide', 'nitrogen' ] )
print "============= aluminium + ammonium nitrate "; ch.reactionEnthalpy( [ 'aluminium', 'ammonium nitrate', 'aluminium oxide', 'water', 'nitrogen' ] )
print
print
print "============= ammonium nitrate decompositon ";
#print "============="; ch.reactionEnthalpy( [ 'ammonium nitrate', 'water', 'nitrous oxide' ] )
#print "============="; ch.reactionEnthalpy( [ 'ammonium nitrate', 'water', 'nitric oxide','nitrogen' ] )
#print "============="; ch.reactionEnthalpy( [ 'ammonium nitrate', 'water', 'nitrogen dioxide', 'nitrogen' ] )
print "============="; ch.reactionEnthalpy( [ 'ammonium nitrate', 'water', 'nitrogen', 'oxygen' ] )
#print "============="; ch.reactionEnthalpy( [ 'ammonium nitrate', 'amonia', 'nitric acid' ] )
print
print
print "============= ammonium chloride + ammonium nitrate";
print "============="; ch.reactionEnthalpy( [ 'amonium chloride', 'ammonium nitrate', 'water', 'nitrogen', 'hydrochloric acid' ] )
print
print
print "============= carbon + ammonium nitrate ";
print "============="; ch.reactionEnthalpy( [ 'carbon', 'ammonium nitrate', 'carbon monoxide', 'water', 'nitrogen' ] )
print "============="; ch.reactionEnthalpy( [ 'carbon', 'ammonium nitrate', 'carbon dioxide', 'water', 'nitrogen' ] )
print
print
print "============= sucrose + ammonium nitrate ";
print "============="; ch.reactionEnthalpy( [ 'sucrose', 'ammonium nitrate', 'carbon monoxide', 'water', 'nitrogen' ] )
print "============="; ch.reactionEnthalpy( [ 'sucrose', 'ammonium nitrate', 'carbon dioxide', 'water', 'nitrogen' ] )