|
Chemical reaction
parameters Computes reaction rate
constants. |
|
|
Experimental
data |
|
Kinetic data (each row:
time, concentrations). • |
| Action |
|
'Ver', w/ parameters below; or
'Opt', optimize. • |
| Parameters |
|
Rate constants (initial guess). • |
| Scale factors |
|
Scale factors ("steps"). • |
| dt, tol, max iter. |
|
Int. step, tolerance and max. iterations for
adjustment. • |
| Show values ? |
|
Shows the graph coordinates. |
Verifies the kinetics
with the given rate parameters to compare the computed vs. the experimental
concentrations or optimizes the kinetic parameters,
leading to the best fit, through sequential simplex
minimization [Burkardt, 2011]. This is based on a particular
embedded reaction mechanism
(A → B → C),
through a system of ODEs, ordinary differential equations.
Plots the experimental and computed data
vs time. |
| References: |
Plate: ChemReacOpt |
• Google: "chemical kinetics" • Wikipedia: Chemical kinetics
• Burkardt, J.,
2011, ASA047 (Nelder-Mead minimization)
• Winkel, B..pdf, 2011
• Wikipedia Decimal mark
• 1894-11-19: Hopf, Heinz (1971-06-03). |
