Cent. Eur. J. Chem. • 10(2) • 2012 • S19-S20 DOI: 10.2478/s11532-011-0159-7
Central European Journal of Chemistry
Supplement: Mathematical approach to investigation of synthesis processes at high temperatures Supplementary Information
Mažvydas Mackevičius1*, Feliksas Ivanauskas2, Aivaras Kareiva3 Institute of Mathematics and Informatics, Vilnius LT-08663, Lithuania
1
Department of Mathematics and Informatics, Vilnius University, Vilnius LT-03225, Lithuania
2
Department of Chemistry, Vilnius University, Vilnius LT-03225, Lithuania
3
1. Results of computer modeling For completeness, we present the intermediate results of calculations discussed above. In Supplementary Tables 1 and 2, we present the parameters of activation energies of diffusion and reaction ( Edi , Eki ) and constants D0i and k0i (i = 1,...,m) obtained by our calculations. Boldface lines show the results chosen under the condition that the point Oi should be the nearest one to the graph L2 . Supplementary Table 1.
i
Mi
Results of one-dimensional modeling.
Edi
Eki
D0i
D
k
1
1.1×10-5
154
137×103
82×102
4.70
2
1.9×10-5
131
119×103
14×103
1.50
3
3.5×10-5
121
99×103
16×103
4
5.0×10-5
118
87×103
5
6.0×10-5
117
6
8.0×10-5
7
Oi
k0i D
k
337
6.4×10-5
172
483
8.8×10-5
156
0.40
571
1.2×10-4
149
17×103
0.20
600
1.5×10-4
147
81×103
17×103
0.13
609
1.7×10-4
146
115
72×103
18×103
0.07
627
2.0×10-4
145
1.2×10-4
114
58×103
18×103
0.03
638
2.5×10-4
144
8
2.0×10-4
114
41×103
18×103
0.01
648
3.4×10-4
144
9
4.1×10-4
113
18×103
19×103
2.20×10-3
659
5.1×10-4
143
10
5.0×10-4
113
11×103
19×103
1.40×10-3
661
5.8×10-4
143
* E-mail:
[email protected] S19
M. Mackevičius, F. Ivanauskas, A. Kareiva
Supplementary Table 2.
i
Results of two-dimensional modeling.
Mi D
Edi
Oi
k0i
D0i
Eki
k
D
k
1
5.0×10-6
139
57×103
11×103
1.1×10-3
382
10.0×10-6
159
2
-6
6.5×10
129
48×10
13×10
-4
6.1×10
447
12.0×10-6
153
3
7.5×10-6
125
43×103
14×103
4.5×10-4
475
13.0×10-6
150
4
8.5×10-6
123
39×103
15×103
3.4×10-4
496
14.0×10-6
148
5
10.5×10-6
119
32×103
16×103
2.0×10-4
526
15.0×10-6
146
6
14.5×10-6
116
22×103
17×103
1.1×10-4
557
19.1×10-6
144
7
15.0×10-6
115
20×103
17×103
1.0×10-4
563
19.5×10-6
143
8
16.0×10-6
115
18×103
17×103
8.9×10-5
567
20.0×10-6
143
9
18.0×10-6
115
14×103
17×103
7.0×10-5
574
22.0×10-6
143
3
3
S20
