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Mechanism (FKN model)

Mechanism (FKN model). J. Chem. Phys. 131 , 104512 (2009). FKN model details. A(R2) X + Y + H +  2P k 1 = 2  10 6 h , M -1 s -1 (1) A(R3) Y + A + 2H +  X + P k 2 = 2 h 2 a , s -1 (2) B(R4) X + X  P k 3 = 3000, M -1 s -1 (3)

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Mechanism (FKN model)

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  1. Mechanism (FKN model)

  2. J. Chem. Phys. 131, 104512 (2009) FKN model details • A(R2) X + Y + H+ 2P k1 = 2  106h, M-1s-1 (1) • A(R3) Y + A + 2H+ X + Pk2= 2h2a, s-1 (2) • B(R4) X + X  P k3 = 3000, M-1s-1 (3) • B(R5) X + A + H+ 2W k4 = 42ha, s-1(4) • A(R1) Y + P + H+ U k5 = 5  109h, M-1s-1 (5) • A(R1’) U Y + P + H+k6 = 10, s-1(6) • A(R8) U + MA  Y + BrMA k7= 29m, s-1 (7) • B(R8a) P + MA  BrMA k8 = 9.3m, s-1 (8) • B(R5’) W + W  X + A + H+kr = 2  108, M-1s-1 (9) • B(R6) W + C  X + Z kred = 5  106, M-1s-1 (10) • C(R10) Z + BrMA  Y + C k9 = k9b=k9’’m=0.1m, s-1b=0.1m(11) • C(R9) Z + MA  C k10 = 0.05m, s-1 (12) • C + hn  C* k(I) (13) • C* + BrMA  Z + Y kC (14) • C*  C kd (15)

  3. Corresponding set of ODEs • dx/dt = - k1xy + k2y - 2k3x2 - k4x + krw2 + kredwc (13) • dy/dt = - k1xy - k2y - k5yp + k6u + k7u + k9z + k(I)cb/(bC + b)(14) • dz/dt = kredwc - k9z - k10z + k(I)cb/(bC + b) (15) • dp/dt = 2k1xy + k2y + k3x2 - k5yp + k6u - k8p (16) • du/dt = k5yp - k6u - k7u (17) • dw/dt = 2k4x - 2krw2 - kredwc (18) • dc/dt = - kredwc + k9z + k10z - k(I)cb/(bC + b) (19) J. Chem. Phys. 131, 104512 (2009)

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