KE529: Mathematic methods in Chemistry and Nanoscience (5 ECTS)

STADS: 10008301

Level
Bachelor course

Teaching period
The course is offered in the autumn semester.

Teacher responsible
Email: mortennp@sdu.dk

Additional teachers
kongsted@sdu.dk
debrabant@imada.sdu.dk

Timetable
Show entire timetable
Show personal time table for this course.

Prerequisites:
The course is not available for students of applied mathematics and mathematics.

 

Academic preconditions:
Students taking the course are expected to:

• Have knowledge of chemistry and mathematics at the level of 1^st year
• Be able to use chemistry and mathematics at the level of 1^st year

Course introduction
The purpose of this course is to introduce mathematical notation and mathematical methods for analysis of chemical problems. Emphasis will be on practical / computing aspects of the mathematical methods introduced in the course. The course also provides an introduction to the use of Maple for the analysis of more mathematically complex chemical problems.

The course builds on the knowledge acquired in the courses on 1st year in chemistry and mathematics, and gives an academic basis for studying many topics as for example quantum chemistry, spectroscopy and physical chemistry that are part of the degree.

In relation to the competence profile of the degree it is the explicit focus of the course to enable the student to analyze problems in chemistry with a mathematical approach and to perform calculations on typical mathematical-chemical problems.

Expected learning outcome
The learning objectives of the course are that the student demonstrates the ability to:

1. Describe typical mathematical problems in chemistry using mathematics and possess an overview of the basic concepts of the mathematical methods used in chemistry.
2. Formulate and reformulate typical mathematical models in chemistry for the description and analysis of chemical problems.
3. Choose a computational approach and perform basic practical alculations related to mathematical-chemical problems.

Subject overview
The following main topics are contained in the course:

1. Chemical analysis of relevant mathematical functions of one or more variables and their partial derivatives and total differentials.
2. Integration of chemically relevant functions with applications in particular to thermodynamics and quantum chemistry.
3. Sequences and series with special focus on the use of application of Taylor series in chemistry.
4. Introduction to complex functions.
5. Differential equations with applications to chemical problems such as chemical reaction kinetics, the harmonic oscillator and particle in a box.
6. Linear algebra (vectors, matrices, solution linear systems of equations, determinants, eigenvalues and eigenvectors) and its application in chemistry and especially quantum chemistry, spectroscopy and symmetry.
7. Numerical methods (interpolation, numerical integration, minimization), as well as their use in the analysis of chemical problems.

Literature

• Erich Steiner: The Chemistry Maths Book, Oxford University Press, 2. Udgave.

Website
This course uses e-learn (blackboard).

Prerequisites for participating in the exam
None

Assessment and marking:
Oral exam. Evaluated by the Danish 7-mark scale by internal censorship (5 ECTS). The exam consists of a presentation of one of the subjects from the subject overview and a presentation of a miniproject.  

The mode of the reexamination can differ from the mode of the ordinary exam.

Expected working hours
The teaching method is based on three phase model.
Intro phase: 12 hours
Skills training phase: 44 hours, hereof:
 - Tutorials: 28 hours
 - Laboratory exercises: 16 hours

Educational activities

Educational form
Activities during the study phase:

• Work with the material from the book
• Problem solving
• Mini project

Language
This course is taught in Danish.

Course enrollment
See deadline of enrolment.

Tuition fees for single courses
See fees for single courses.