Fundamental Chemistry with Matlab

Fundamental Chemistry with Matlab

1st Edition - March 25, 2022

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  • Authors: Daniele Mazza, Enrico Canuto
  • Paperback ISBN: 9780323913416
  • eBook ISBN: 9780323913423

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Description

Fundamental Chemistry with MATLAB highlights how MATLAB can be used to explore the fundamentals and applications of key topics in chemistry. After an introduction to MATLAB, the book provides examples of its application in both fundamental and developing areas of chemistry, from atomic orbitals, chemical kinetics and gaseous reactions, to clean coal combustion and ocean equilibria, amongst others. Complimentary scripts and datasets are provided to support experimentation and learning, with scripts outlined. Drawing on the experience of expert authors, this book is a practical guide for anyone in chemistry who is interested harnessing scripts, models and algorithms of the MATLAB.

Key Features

  • Provides practical examples of using the MATLAB platform to explore contemporary problems in chemistry
  • Outlines the use of MATLAB Simulink to produce block diagrams for dynamic systems, such as in chemical reaction kinetics
  • Heavily illustrated with supportive block-diagrams and both 2D and 3D MATLAB plots throughout

Readership

Chemistry students and researchers across academia and industry interested in computational tools for more effective examination and visualization of quantitative data

Table of Contents

  • Cover image
  • Title page
  • Table of Contents
  • Copyright
  • Dedication
  • Introduction
  • Matlab language and environment
  • Group one: atomic orbitals
  • Group two: stoichiometry and kinetics
  • Group three: gases and vapors
  • Group four: aqueous solutions
  • Appendices
  • Chapter 1. Plotting atomic orbitals with Matlab
  • Abstract
  • 1.1 Wave functions and their factorization
  • 1.2 Graphical plot of the wave functions
  • 1.3 Graphical algorithm
  • 1.4 Graphical plot of the radial probability density for s-type orbitals
  • 1.5 Hybrid orbitals
  • References
  • Chapter 2. Balancing chemical reactions with Matlab
  • Abstract
  • 2.1 Introduction
  • 2.2 Nonredox and redox reactions
  • 2.3 General method
  • 2.4 Solution of the homogeneous system of linear equations
  • 2.5 Nullspace algorithm for balancing chemical reactions
  • 2.6 Catalog of the reactions and of their plug-in codes
  • References
  • Chapter 3. Chemical kinetics aided by Matlab/Simulink
  • Abstract
  • 3.1 Introduction
  • 3.2 First-order irreversible kinetics
  • 3.3 First-order reversible reaction
  • 3.4 Second-order reversible reaction
  • 3.5 Consecutive irreversible reactions
  • 3.6 Two-stage NO to NO2 oxidation
  • 3.7 Ozone decomposition into oxygen
  • 3.8 Irreversible A → B reaction with linear temperature increase
  • References
  • Chapter 4. More complex kinetics aided by Matlab/Simulink
  • Abstract
  • 4.1 Introduction
  • 4.2 Michaelis–Menten kinetics
  • 4.3 The iodine clock reaction
  • 4.4 Oscillating kinetics: introduction
  • 4.5 Oscillating kinetics of Briggs–Rauscher
  • 4.6 Introduction to Belousov–Zhabotinsky kinetics
  • References
  • Chapter 5. Gaseous reactions and equilibria aided by Matlab
  • Abstract
  • 5.1 The second law of thermodynamics
  • 5.2 Application of the Gibbs energy criterion to chemical reactions
  • 5.3 Relationship of ΔG with the equilibrium constant KP
  • 5.4 The value of ΔS, ΔH, and ΔG as a function of temperature
  • 5.5 The table of the NASA CEA thermochemical coefficients
  • 5.6 Introduction to Matlab scripts
  • 5.7 Hydrogen combustion
  • 5.8 Ammonia synthesis (Haber process)
  • 5.9 Methane (CH4) combustion
  • 5.10 Hydrogen production at high and low temperature
  • 5.11 Sulfur trioxide (SO3) production from sulfur dioxide (SO2)
  • 5.12 CaSO4 production from lime and sulfur impurity in clean coal combustion
  • 5.13 Calcium carbonate (CaCO3) decomposition and kinetics
  • References
  • Chapter 6. Physical properties of gases and vapors aided by Matlab
  • Abstract
  • 6.1 Introduction
  • 6.2 Distribution of molecular velocities in the case of oxygen
  • 6.3 Compressibility of a real gas
  • 6.4 van der Waals isotherm of real gases
  • 6.5 Water vapor pressure
  • 6.6 Water vapor pressure at different altitude and humidity
  • References
  • Chapter 7. Exploring with Matlab acid–base equilibria in water
  • Abstract
  • 7.1 The hydrogen ion in solution
  • 7.2 Monoprotic acid
  • 7.3 Biprotic acid
  • 7.4 Titration of a weak biprotic acid with a strong base
  • 7.5 Triprotic acid and sodium salt: H3PO4 + Na3PO4
  • 7.6 Titration of a triprotic acid with addition of NaOH
  • 7.7 Carbonatic acid–base equilibria involving the precipitation of CaCO3 and Mg(OH)2
  • 7.8 Pure water electric conductivity at different temperatures
  • 7.9 pH and water ionic product from 0°C to 80°C
  • Reference
  • Chapter 8. Colligative properties of solutions aided by Matlab
  • Abstract
  • 8.1 Aqueous solutions of NaCl
  • 8.2 Density of aqueous solutions: linear regression
  • References
  • Chapter 9. Exploring seawater chemical equilibria with Matlab
  • Abstract
  • 9.1 Introduction
  • 9.2 Why seawater reacts with atmospheric CO2?
  • 9.3 Methods and techniques for dealing with seawater chemistry
  • 9.4 Surface chemistry
  • 9.5 Ocean chemistry under pressure up to 100 MPa
  • 9.6 Phosphate chemistry in seawater
  • 9.7 Density of seawater versus salinity, temperature, and pressure
  • References
  • Chapter 10. Prevalence diagrams for common elements aided by Matlab
  • Abstract
  • 10.1 Introduction and scope
  • 10.2 The electrode potential E0 and the galvanic cell
  • 10.3 Energy analysis of a galvanic cell
  • 10.4 The Nernst equation
  • 10.5 The electron activity
  • 10.6 The prevalence (or Pourbaix) diagrams
  • 10.7 The first algorithm
  • 10.8 The second algorithm
  • 10.9 The fundamental prevalence diagram: water
  • 10.10 Manganese oxides and hydroxides
  • 10.11 Lead and lead sulfate
  • 10.12 Sulfur
  • 10.13 Au/Cl in seawater
  • References
  • Appendix A. Linear algebra
  • A.1 Bases of a vector space
  • A.2 Orthogonal bases
  • A.3 Eigenvalues and eigenvectors
  • Appendix B. Introduction to dynamic systems
  • B.1 State space equations: generalities
  • B.2 Linear time invariant equations
  • B.3 Perturbation equations and local stability of nonlinear systems
  • Appendix C. Introduction to linear regression
  • C.1 Model and measurement errors
  • C.2 Linear regression and least squares estimation
  • C.3 Model degrees of freedom and test of significance
  • Appendix D. Introduction to Matlab Simulink
  • D.1 Simulink pane and library
  • D.2 The integrator block
  • D.3 The configuration parameters
  • D.4 The script and graphical output
  • D.5 Initialization script
  • D.6 View of a 3D graphical plot
  • D.7 Matlab ODE solvers
  • Appendix E. Table of seawater coefficients
  • E.1 The printout script
  • E.2 Numerical tables
  • Appendix F. The Schroedinger equation
  • F.1 Introduction
  • F.2 Solution of the stationary equation
  • F.3 Angular waves
  • F.4 Radial function of the hydrogen atom
  • Index

Product details

  • No. of pages: 354
  • Language: English
  • Copyright: © Elsevier 2022
  • Published: March 25, 2022
  • Imprint: Elsevier
  • Paperback ISBN: 9780323913416
  • eBook ISBN: 9780323913423

About the Authors

Daniele Mazza

Daniele Mazza was Professor of Chemistry and Materials Science at the Politecnico di Torino. His main research fields were the electrical and crystallochemical properties of ionic conductors and ceramic superconductors. He is author or co-author of more than 80 publications in international Journals about solid state chemistry, crystal structure determination, X-ray diffraction and modelization of ionic movement in crystalline lattices. In addition, he is author of three books in chemistry. Hi current research interests focus on environmental and climatic issues, in particular ocean chemistry and CO2 equilibria in seawater.

Affiliations and Expertise

Formerly Professor of Chemistry and Materials Science, Politecnico di Torino, Italy

Enrico Canuto

Enrico Canuto has taught Automatic Control for more than 40 years at Politecnico di Torino, Turin, Italy. He developed and applied the Embedded Model Control methodology for the design and implementation of digital control systems. He contributed to data reduction of the European astrometric mission Hipparcos, concluding with the publication of the Hipparcos star Catalogue of 120000 stars. He was active in the design of spacecraft control systems, contributing to the European GOCE mission, to other forthcoming missions, and to instruments for space qualification like the Nanobalance thrust-stand. In the last ten years he has collaborated with the Center for Gravity Experiments, Huazhong University of Science and Technology, Wuhan, and the Tianqin Centre, Sun-Yat-Sen University, Zhuhai, China, in the field of scientific space missions. He has authored one book and published over 150 papers.

Affiliations and Expertise

Politecnico di Torino, Turin, Italy; Center for Gravity Experiments, Huazhong University of Science and Technology, Wuhan, China

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