Fiches de cours

Numerical methods in chemistry

CH-250

Enseignant(s) :

Lorenz Ulrich
Vanicek Jiri

Langue:

English

Summary

This course introduces students to modern computational and mathematical techniques for solving problems in chemistry and chemical engineering. The use of introduced numerical methods will be demonstrated using the MATLAB programming language.

Content

Part I

Basic features of Matlab: scripts, functions, variables, expressions, visualization

Methods for solving linear equations

Methods for solving non-linear equations

Methods for solving ordinary differential equations (ODE) and differential-algebraic equations (DAE)

Basic tools in data analysis

Part II

Laplace transform, convolution, and solution of ordinary differential equations

Fourier series, separation of variables, and solution of partial differential equations

Fourier transform

Applications of integral transforms in chemical engineering and physical chemistry

Learning Outcomes

By the end of the course, the student must be able to:

Assessment methods

Part I (Miskovic): homeworks 30% + midterm exam 70%

Part II (Vanicek): homeworks 30% + midterm exam 70%

The points from the two parts are combined to form the final grade.

Resources

Bibliography

  1. S. Attaway, MATLAB ' A practical introduction to programming and problem solving
  2. P. Dyke, An introduction to Laplace transforms and Fourier series, Springer, 2014

Ressources en bibliothèque

Dans les plans d'études

    • Semestre
       Printemps
    • Forme de l'examen
       Pendant le semestre
    • Crédits
      4
    • Matière examinée
      Numerical methods in chemistry
    • Cours
      2 Heure(s) hebdo x 14 semaines
    • Exercices
      2 Heure(s) hebdo x 14 semaines
  • Passerelle HES - CGC, 2018-2019, Semestre printemps
    • Semestre
       Printemps
    • Forme de l'examen
       Pendant le semestre
    • Crédits
      4
    • Matière examinée
      Numerical methods in chemistry
    • Cours
      2 Heure(s) hebdo x 14 semaines
    • Exercices
      2 Heure(s) hebdo x 14 semaines

Semaine de référence

 LuMaMeJeVe
8-9     
9-10     
10-11     
11-12     
12-13     
13-14     
14-15     
15-16     
16-17     
17-18     
18-19     
19-20     
20-21     
21-22     
En construction
 
      Cours
      Exercice, TP
      Projet, autre

légende

  • Semestre d'automne
  • Session d'hiver
  • Semestre de printemps
  • Session d'été
  • Cours en français
  • Cours en anglais
  • Cours en allemand