Coursebooks 2016-2017

Numerical methods in chemistry

Miskovic Ljubisa
Vanicek Jiri

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:
• Solve numerically various problems in chemistry and chemical engineering
• Use fluently the MATLAB programming language
• Work out / Determine analytically Laplace and Fourier transforms, Fourier series, and convolutions of functions
• Apply integral transforms to solve analytically or numerically differential equations and other problems in chemistry and chemical engineering

Assessment methods

Part I (Miskovic): homeworks 50% + midterm exam 50%

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

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

Supervision

 Office hours Yes Assistants Yes

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

In the programs

• Semester
Fall
• Exam form
During the semester
• Credits
4
• Subject examined
Numerical methods in chemistry
• Lecture
2 Hour(s) per week x 14 weeks
• Exercises
2 Hour(s) per week x 14 weeks
• Passerelle HES - CGC, 2016-2017, Autumn semester
• Semester
Fall
• Exam form
During the semester
• Credits
4
• Subject examined
Numerical methods in chemistry
• Lecture
2 Hour(s) per week x 14 weeks
• Exercises
2 Hour(s) per week x 14 weeks

Reference week

MoTuWeThFr
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
Under construction

Lecture
Exercise, TP
Project, other

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• Autumn semester
• Winter sessions
• Spring semester
• Summer sessions
• Lecture in French
• Lecture in English
• Lecture in German