DEQ
Chemical reaction parameters
Computes reaction rate constants. UNDER CONSTRUCTION
2026.Jan.14 14:48:40
File to upload (Optional) Such as xpto.xlsx (table of data)
Data table Data (matrix or 'csv').
Action   Action mode.
Rate constants Rates (or initial guesses for rates).
Tolerance, max iter. Convergence tolerance and maximum iterations.
Show values Show graph coordinates.

Proceeds to verify or optimize the kinetics rate constants: verify, using the given values to compare computed vs. experimental concentrations; or optimize, to get the values for the best fit, through sequential simplex minimization.

The problem is based on a particular embedded reaction mechanism, A → B → C, through a system of 3 ODEs (ordinary differential equations).

Plots the experimental and computed data vs time. The data are from Winkel [2011].

References: Plate: ChemReacOpt

• Winkel, B., 2011, International Journal of Mathematical Education in Science and Engineering, 42(1), 37&endash;51.

• 1765-12-22: Pfaff, Johann Friedrich (†1825-04-21, 59 yrs.).

 
 
Valid HTML 5! IST http://lisweb.vps.tecnico.ulisboa.pt/IST/ChemReacOpt/Fx-ChemReacOpt.php
Created: 2019-12-22 — Last modified: 2025-12-15