Chemical Kinetics
ABC Chemical Kinetics JCE
Jorge A. Carrazana García, Universidad de Santiago de Compostela
In this collection of worksheets, a step-by-step study of the “ABC” system is accomplished with the aid of Mathcad. Working with real mathematics notation, interactive graphs, and symbolic processing allows useful equations to be obtained, transformed and applied live, with the result of clarifying the study goals and objectives.
A Chemical Kinetics Application of Mathcad
Alvin F. Bopp, Southern University at New Orleans
A Mathcad simulation for a three step chemical reaction. Students are to choose the reaction conditions that will maximize profit over an eight hour period of operation of the chemical plant.
Enzyme Activity as a Function of pH
Paul Krause, University of Central Arkansas
A matched pair of documents providing an introduction to the role of pH in the regulation of enzyme activity.The tutorial document contains all the equations and graphs for students to use to study the role of pH in enzyme kinetics. In the EnzymeExercise twin document all quations are omitted so that students can develop these interactively. The Exercise document is also ideal for display during lecture where the ideas can be developed interactively with the class as a whole.
Exploring Exotic Kinetics: An Introduction to the Use of Numerical Methods in Chemical Kinetics JCE
Michelle M. Francl, Bryn Mawr College
An introduction to the use of numerical methods to solve systems of partial differential equations for chemical kinetics. The Runge-Kutta algorithm is used to explore two simple mechanisms as well as an auto-catalyzed system (Lotka-Volterra).An exercise for mastery based on the Gray-Scott mechanism for glycolysis is included.
Kinetics of Complex Reactions
Flick Coleman, Wellesley College
In this Mathcad document students can explore series irreversible first order chemical reactions using both the Runge-Katta and integrated equations methods. The level of detail for the Runge-Katta method makes this a useful introduction to this technique for solving differential equations.
Kinetics of Complex Reactions: Steady-State and Equilibrium Approximations
Flick Coleman, Wellesley College
Here studentsexplore the steady-state and equilibrium approximations for a two step series reaction where the first step is an equilibrium using the Runge-Katta method to solve the differential equations for this reaction type.
Modeling Stratospheric Ozone Kinetics, Part I: The Chapman Cycle JCE
Erica Harvey, Fairmont State University
Bob Sweeney, Fairmont State College
The four-step Chapman cycle of stratospheric ozone reactions is used to introduce numerical solutions of complex rate laws and kinetic modeling. By using this Mathcad template students apply a majority of the chemical kinetics concepts taught in standard texts (using first-, second-, and third-order rate constants, writing differential rate laws for each of the species appearing in a chain reaction mechanism, investigating temperature dependence with Arrhenius and other models, and handling photolysis rate constants).
Modeling Stratospheric Ozone Kinetics, Part II: Addition of Hydrogen, Nitrogen and Chlorine JCE
Erica Harvey, Fairmont State University
Bob Sweeney, Fairmont State College
This Mathcad document builds on the Chapman cycle considered in the Part I document to create a more realistic model of stratospheric ozone chemistry. In this document, students are asked first in a series of leading exercises to set up and solve the system of differential equations that includes the kinetics of the NOx and HOx cycles, then to investigate the effects of changes in the input values.
Nonlinear regression: Kinetics of sucrose inversion*
Theresa Julia Zielinski, Monmouth University
An introduction to nonlinear curve fitting using data using first order data. Explorqtion of the basic concepts of ploting data, writing the fitting function, estimating the fitting parameters and then finding the best fit parameters by minimizing the sum of the squares of the deviations (SSD) between the fitting function and the data.SSD from before and after obtaining the optimum parameters are compared. The document concludes withcalculation of residuals and a plot of residuals to demonstrate that points lie between. ? 2 sigma.
Studying Nonlinear Chemical Dynamics with Numerical Experiments JCE
John A Pojman, University of Southern Mississippi
Oscillating reactions are the main focus of this document. Also an Introduction of numerical integration for chemical rate expressions and examination of the limitations to standard methods and an illustration of the erroneous results that can be obtained for simple coupled differential equations using two algorithms in Mathcad. Oscillating reactions are the main focus of this document.
The Autocatalytic Reaction
Theresa Julia Zielinski, Monmouth University
An introduction autocatalytic reactions and the use of the Runge-Kutta method for finding numerical solutions to sets of coupled chemical reactions. This document can serve as one component in a series of studies on the standard chemical kinetics systems found in most standard physical chemistry texts.
The Steady-State and Equilibrium Approximations: Background Readings
Flick Coleman, Wellesley College
In this Mathcad document students obtain background information about the steady state approximation.