Abstract
The effect of employing four different reactor models, Zeldovich–von Neumann–Döring (ZND), constant volume (CV), constant pressure (CP), and the Shock routine from Chemkin, to perform detonation-relevant chemical modeling was assessed. The simulation results were compared in terms of characteristic length scales and chemical analyses with four representative mixtures:
H
2
-
O
2
-
N
2
,
H
2
-
NO
2
/
N
2
O
4
,
C
3
H
8
-
O
2
-
N
2
, and dimethyl ether (DME)–
O
2
-
CO
2
. The following conclusions were drawn: (i) CV and CP reactor models shorten the induction zone length and strengthen the energy release rate in most mixtures. In terms of chemical kinetics, the impact of CP and CV reactor models is quite limited for
H
2
-
O
2
-
N
2
and
H
2
-
NO
2
/
N
2
O
4
mixtures. However, the C2 branch is enhanced in CV and CP reactor models for
C
3
H
8
-
O
2
-
N
2
mixture. Moreover, both reactor models weaken the intermediate-temperature chemistry and promote the high-temperature chemistry for DME–
O
2
-
CO
2
mixtures; (ii) the Shock module can be employed to perform detonation modeling, as it provided similar results to the ZND simulations for all investigated mixtures; and (iii) the ZND reactor model is preferred over the zero-dimensional reactor models, while the Shock module of ANSYS is equivalent to the ZND reactor.