Chemical Kinetics with Mathcad and Maple

<p>Foreword</p><p>Chapter 1. Formally-kinetic description of one- and two-step reactions</p><p>1.1 Main concepts of chemical kinetics</p><p>1.2 Kinetics of simple reactions</p><p>1.3 Reactions, which include two elementary steps</p><p>1.3.1 Reversible (two-way) reactions</p><p>1.3.2 Consecutive reactions</p><p>1.3.3 Parallel reactions</p><p>1.3.4 Simplest self-catalyzed reaction </p><p>Chapter 2. Multi-step reactions: the methods for analytical solving the direct problem</p><p>2.1 Developing a mathematical model of a reaction</p><p>2.2 The classical matrix method for solving the direct kinetic problem</p><p>2.3 The Laplace transform in kinetic calculations</p><p>2.3.1 Brief notes from operational calculus</p><p>2.3.2 Derivation of kinetic equations for linear sequences of first-order reactions</p><p>2.3.3 Transient regime in a system of flow reactors</p><p>2.3.4 Kinetic models in the form of equations containing piecewise continuous functions</p><p>2.4 Approximate methods of chemical kinetics</p><p>2.4.1 The steady-state concentration method</p><p>2.4.2 The quasi-equilibrium approximation. Enzymatic reaction kinetics</p><p>Chapter 3. Numerical solution of the direct problem in chemical kinetics</p><p>3.1 Given/Odesolve solver in Mathcad system</p><p>3.2 Built-in Mathcad integrators</p><p>3.3 The Maple system commands dsolve, odeplot in numerical calculations</p><p>3.4 Oscillation processes modeling</p><p>3.5 Some points on non-isothermal kinetics</p><p>Chapter 4. Inverse chemical kinetics problem</p><p>4.1 Features of the inverse problem</p><p>4.2 Determination of kinetic parameters using data linearization</p><p>4.2.1 Hydrolysis of methyl acetate in acidic media</p><p>4.2.2 Butadiene dimerization: finding the reaction order and the rate constant</p><p>4.2.3 Exclusion of time as an independent variable</p><p>4.2.4 Linearization with numerical integration of kinetic data. Basic hydrolysis of diethyl adipate<<p>4.2.5. Estimation of confidence intervals for the calculated constants</p><p>4.2.6 Kinetics of α-pinene isomerization</p><p>4.3 Inverse problem and specialized minimization methods</p><p>4.3.1 Deriving parameters for an empirical rate equation of phosgene synthesis</p><p>4.3.2 Kinetics of trans-stilbene isomerization</p><p>4.3.3 Kinetics of stepwise ligand exchange in chrome complexes</p><p>4.4 Computing kinetic parameters using non-linear approximation tools</p><p>4.5 Universal approaches to inverse chemical kinetics problem</p><p>4.5.1 Reversible reaction with dimerization of an intermediate</p><p>4.5.2 Thermal decomposition of disilane</p><p>Chapter 5. Introduction into electrochemical kinetics</p><p>5.1 General features of electrode processes</p><p>5.2 Kinetics of the slow discharge-ionization step</p><p>5.3 Electrochemical reactions with stepwise electron transfer</p><p>5.4 Electrode processes under slow diffusion conditions</p><p>5.4.1 Relationship between rate and potential under stationary diffusion</p><p>5.4.2 Nonstationary linear diffusion to a planar electrode under electrostatic conditions</p><p>5.4.3 Nonstationary diffusion to a spherical electrode under potentiostatic conditions</p><p>5.4.4 Nonstationary diffusion under galvanostatic conditions</p><p>Chapter 6. Interface of Mathcad 15 and Mathcad Prime</p><p>6.1 Input/displaying of data</p><p>6.2 VFO (Variable-Function-Operator)</p><p>6.2.1 Function and operator</p><p>6.2.2 Variable name</p><p>6.2.3 Invisible variable</p><p>Example 1. Invisible addition</p><p>Example 2. Zero dimension quantity</p><p>Example 3. The Roman arithmetic</p><p>Example 4. The sparse matrix</p><p>Example 5. Displaying a dimensional value in several units</p><p>Example 6. An endless loop</p><p>Example 7. A Mathcad user’s dream</p><p>6.3 Comments in Mathcad worksheets</p><p>6.4 Calculation with physical quantities: problems and solutions</p><p>6.5 Three dimensions of Mathcad worksheets</p><p>6.6 Mathcad plots</p><p>6.7 Animation and pseudo-animation</p><p>6.8 Mathcad Application Server</p><p>            6.8.1 Continuation of preface</p><p>6.8.2 Preparation of Mathcad Worksheet for publication online or from WorkSheet to WebSheet</p><p>6.8.3 Web Controls – the network elements of the interface</p><p>6.8.4 Comments in the WebSheets</p><p>6.8.5 Inserting other applications</p><p>6.8.6 Names of variables and functions</p><p>6.8.7 Problem of extensional source data</p><p>6.8.8 Knowledge checking via MAS</p><p>6.8.9 Access to calculations via password</p><p>Chapter 7. Tasks</p><p>Index</p><p>Literature</p>