Numerical methods in chemistry (CH – 250)

General information

Teacher (part I)

Dr. Ljubisa MISKOVIC
Office: CH H4 595
Tel: +41 (0) 21 693 98 92
E-mail: ljubisa.miskovic@epfl.ch

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.

Summary (french)

Ce cours à pour but d’introduire aux étudiants des méthodes mathématiques et computationnelles afin de résoudre des problèmes typiques rencontrés dans le domaine de la chimie et du génie chimique. Les méthodes numériques seront mises en pratique en utilisant le logiciel MATLAB.

Content (part I)

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

Methods for solving linear equations.

Methods for solving non-linear equations.

Numerical differentiation and integration.

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

Basic tools in data analysis.

Bibliography (part I)

  1. S. Attaway, MATLAB – A practical introduction to programming and problem solving
  2. Constantinides & Mostoufi – Numerical methods for chemical engineers with MATLAB applications

Moodle link: https://moodle.epfl.ch/course/view.php?id=14253

Second part of the course is given by Prof. Jiri Vanicek and cover the following topics: 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