SOLUTION_MASTER_SPECIES; Xylene Xylene 0 106 106 # C8H10 SOLUTION_SPECIES; Xylene = Xylene; -log_k 0 RATES S_degradation # dS/dt = -mu_max * (B/(Y * 8)) * (S / (k_half + S)) / R (mol xylene/L/s) # mu_max is maximal growth rate, 1/s. B is biomass, mol C/L. # Y * 8 is yield factor, mol biomass-C/mol xylene S is xylene conc, mol/L. # k_half is half saturation concentration, mol xylene/L. R is retardation, 1 + K_d # K_d = q_xylene / c_xylene. -start 1 mu_max = parm(1); 2 k_half = parm(2); 3 Y = parm(3); 4 R = 1 + parm(4) 10 S = tot("Xylene") 20 if S < 1e-9 then goto 60 30 B = kin("Biomass") # kin(".i.") gives moles of "Biomass" 40 rate = -mu_max * (B / (Y * 8)) * (S /(k_half + S)) / R # 40 rate = -mu_max * (B / (Y * 8)) * (S /(k_half + S + S^2/8.65e-4)) / R 50 dS = rate * time 60 save dS # d mol(C8H10) 70 put(rate, 1) # Store dS/dt for use in Biomass rate -end Biomass # dB/dt = dBg/dt - dBd/dt # dBg/dt = - Y dS/dt is biomass growth rate. dBd / dt = k_Bd * B is biomass death rate. # k_Bd is death rate coefficient, 1/s. # -start 1 Y = parm(1); 2 R = 1 + parm(2); 3 k_Bd = parm(3) 10 rate_S = get(1) * R # Get degradation rate, multiply by Retardation 20 B = m 30 rate = -Y * 8 * rate_S - k_Bd * B 40 dB = rate * time 50 save -dB # dB is positive, counts negative to solution -end SOLUTION 1; -units mg/L; Xylene 8.6 KINETICS 1 # xylene, Schirmer et al., 1999. JCH 37, 69-86, expt. Figure 6b... S_degradation; -formula Xylene 1; -m0 0 -parms 2.49e-5 7.45e-6 0.305 0.86 # mu_max, k_half, Y, K_d Biomass; -formula C 0; -m0 0.75e-7 # 1.33e-7 with Haldane inhibition -parms 0.305 0.86 0 # Y, K_d, k_Bd -steps 0.6e6 in 50 INCREMENTAL_REACTIONS USER_GRAPH -headings time c_xylene Biomass -axis_scale y_axis 0 10 2 1; -axis_scale x-axis 0 6 1 0.5 -axis_titles "Time / days" "mg / L" -start 10 graph_x total_time / 86400 20 graph_y tot("Xylene") * 106e3, kin("Biomass") * 22.6e3 -end END