Fig 1.
Simplified flow diagram for the software SimKinet.
Fig 2.
Diels-Alder cycloaddition reaction between 1,3-butadiene and ethene leading to cyclohexene showing the rate constants for the forward and reverse processes.
Fig 3.
Window-dialog screen to introduce the number and names of the participant chemical species.
Fig 4.
Window-dialog screen to introduce the number, names and values of the rate constants.
For this option, the values are directly introduced.
Fig 5.
Window-dialog screen to determine the values of the rate constants via the input of the energy barriers corresponding to the kinetic profile of the reaction.
Fig 6.
Definition of the differential equation associated to a generic species.
Fig 7.
Summary window, which shows the complete set of differential equations corresponding to the chemical profile.
Fig 8.
Parameters selection screen for the simulation.
Fig 9.
Results window of SimKinet, which displays a graphical environment to plot the data.
Fig 10.
Chapman mechanistic proposal for the photochemical destruction of stratospheric ozone showing the rate constants of each step.
Fig 11.
Dependence of (a) [O] and (b) [O2] on time corresponding to the simplified Chapman mechanism.
Fig 12.
Dependence of [O3] on time corresponding to the simplified Chapman mechanism.
Fig 13.
Comparison of the dependence of [O3] on time for the stationary state computed via SimKinet (solid line), Mathematica (blue empty triangles) and MATLAB (green empty dots).
Fig 14.
Eight-step simplified mechanism proposed for Olsen for the peroxidase-oxidase reaction.
Fig 15.
Three dimensional phase space diagram ([O2], [NADH] and [INT−1]) of a chaotic attractor for the peroxidase-oxidase reaction.
Time and concentrations are dimensionless.