zhao-wang-oscillator.txt

# doi:10.1016/j.cplett.2006.08.070

# 1
Br + HOBr + H <==> Br2 + H2O | 8E9 80
# 2
Br + HBrO2 + H ==> HOBr + HOBr | 2.5E6
# 3
Br + BrO3 + H + H <==> HOBr + HBrO2 | 1.2 3.2
# 4
HBrO2 + HBrO2 ==> HOBr + BrO3 + H | 3400
# 5
HBrO2 + BrO3 + H <==> BrO2 + BrO2 + H2O | 48 6.4E7
# 6
H2Q + BrO2 ==> HQ + HBrO2 | 8E5
# 7
HQ + BrO2 ==> Q + HBrO2 | 8E9
# 8
HQ + HQ ==> H2Q + Q | 8.8E8
# 9
H2Q + Br2 ==> QBr + Br + H | 6E4
# 10
H2Q + BrO3 + H ==> Q + HBrO2 + H2O | 2E-2
# 11
H2Q + HOBr ==> Q + Br + H | 6E5
# 12
QBr ==> Q + Br | 7E-6
# 13
# Actually in the paper the reaction is given as:
# Q + 2 H + hv => H2Q
# "Rate constant k13 is adjusted arbitrarily in this study to reflect
# the variation of illumination intensity."
# In simulation the hv is therefore excluded.
Q + H + H ==> H2Q | 5E-4

INITIAL BrO3 0.05
INITIAL H 1.8
INITIAL Q 0.02
INITIAL H2O 1

EXCESS H H2O

SIMULATION T_END 10000
SIMULATION T_POINTS 10
SIMULATION MAXIMUM_STEP_SIZE 0.001

LATEX Br Br^{-}
LATEX H H^{+}
LATEX Br2 Br_{2}
LATEX H2O H_{2}O
LATEX HBrO2 HBrO_{2}
LATEX H2BrO2 H_{2}BrO_{2}
LATEX BrO3 BrO_{3}^{-}
LATEX Br2O4 Br_{2}O_{4}
LATEX BrO2 BrO_{2}^{\bullet}
LATEX HQ HQ^{\bullet}
LATEX H2Q H_{2}Q


BIBITEM zhao2006 B. Zhao, J. Wang, {\em Chem. Phys. Lett.}, {\bf 2006}, {\em 430}, 41-44. \url{https://doi.org/10.1016/j.cplett.2006.08.070}