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Fundamental chemistry with Matlab /

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, che...

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Bibliographic Details
Main Authors: Mazza, Daniele (Author), Canuto, Enrico (Author)
Corporate Author: ScienceDirect (Online service)
Format: eBook
Language:English
Published: Amsterdam, Netherlands : Elsevier, 2022.
Subjects:
MATLAB.
MATLAB
Chemistry > Computer programs.
Software
Chemical Phenomena
Chemistry > methods
Chimie > Logiciels.
Logiciels.
software.
Chemistry > Computer programs
Electronic books.
Online Access:Connect to the full text of this electronic book
Table of Contents:
  • Front Cover
  • Fundamental Chemistry With Matlab
  • Copyright Page
  • Dedication
  • Contents
  • Introduction
  • Matlab language and environment
  • The Matlab scripts
  • The book topics
  • Group one: atomic orbitals
  • Plotting atomic orbitals with Matlab (Chapter 1)
  • Group two: stoichiometry and kinetics
  • Balancing chemical reactions with Matlab (Chapter 2)
  • Chemical kinetics aided by Matlab/Simulink (Chapter 3)
  • More complex kinetics aided by Matlab/Simulink (Chapter 4)
  • Group three: gases and vapors
  • Gaseous reactions and equilibria aided by Matlab (Chapter 5)
  • Physical properties of gases and vapors aided by Matlab (Chapter 6)
  • Group four: aqueous solutions
  • Exploring acid-base equilibria in water with Matlab (Chapter 7)
  • Colligative properties of solutions aided by Matlab (Chapter 8)
  • Exploring seawater chemical equilibria with Matlab (Chapter 9)
  • Prevalence diagrams for some common elements aided by Matlab (Chapter 10)
  • Appendices
  • Authorship and acknowledgments
  • Measurement units and universal constants
  • Standard conditions for temperature and pressure
  • Notations
  • Abbreviations
  • References
  • 1 Plotting atomic orbitals with Matlab
  • 1.1 Wave functions and their factorization
  • 1.1.1 Generalities
  • 1.1.2 Angular wave functions
  • 1.1.3 Table of the radial functions
  • 1.2 Graphical plot of the wave functions
  • 1.3 Graphical algorithm
  • 1.3.1 Description
  • 1.3.2 Matlab script
  • 1.4 Graphical plot of the radial probability density for s-type orbitals
  • 1.4.1 Description
  • 1.4.2 Matlab script and graphical results
  • 1.5 Hybrid orbitals
  • 1.5.1 Hybrid orbitals sp3
  • 1.5.2 Hybrid orbitals dsp3
  • 1.5.3 Hybrid orbitals d2sp3
  • References
  • 2 Balancing chemical reactions with Matlab
  • 2.1 Introduction
  • 2.2 Nonredox and redox reactions
  • 2.2.1 Nonredox reactions (or metatheses)
  • 2.2.2 Redox reactions
  • 2.2.3 Stoichiometry and nonredox reactions
  • 2.2.4 Stoichiometry and redox reactions
  • 2.3 General method
  • 2.3.1 The balance equation
  • 2.3.2 Example
  • 2.4 Solution of the homogeneous system of linear equations
  • 2.4.1 The nullspace method
  • 2.4.2 Example
  • 2.4.3 Balancing algorithm from chemical formulas
  • 2.5 Nullspace algorithm for balancing chemical reactions
  • 2.5.1 Nullspace function stoichiometry
  • 2.5.2 Results of the plug-in code example
  • 2.6 Catalog of the reactions and of their plug-in codes
  • 2.6.1 Oxidation of hydrogen peroxide by potassium permanganate
  • 2.6.2 Oxidation of silver sulfide by aqua regia
  • 2.6.3 Oxidation of bromidric acid by potassium dichromate
  • 2.6.4 Oxidation of mercury by nitric and chloridric acid
  • 2.6.5 Oxidation of chromium(II) bromide by sodium bromate
  • 2.6.6 Zinc oxidation by silver arseniate
  • 2.6.7 Precipitation of an insoluble salt (AgCl)
  • 2.6.8 Neutralization of carbonic acid with sodium hydroxide