Course syllabus autumn 2024
Course syllabus autumn 2024
Title
Classical Molecular Dynamics Modelling
Swedish title
Klassisk molekyl dynamisk modellering
Course code
MT647E
Credits
7.5 credits
Grading scale
UA / Excellent (A), Very Good (B), Good (C), Satisfactory (D), Pass (E) or Fail (U)
Language of instruction
English
Decision-making body
Faculty of Technology and Society
Establishment date
2022-03-08
Syllabus approval date
2023-04-21
Syllabus valid from
2023-08-20
Entry requirements
- A Bachelor’s degree in materials engineering, mechanical engineering, physics, chemistry or equivalent. The degree must be equivalent to at least 180 higher education credits.
- At least 22.5 higher education credits in mathematics
- The equivalent of English 6/English B at Swedish secondary school
- MT640E Materialteknik (Materials Engineering),7.5 credits or equivalent
Level
Advanced level
Main field
Materials Science
Progression level
A1F
Progression level in relation to degree requirements
This course is classified under the main field of study of Materials Engineering and can be used to fulfill degree requirements for a Master’s degree (120 hp) in Materials Engineering .
Course objectives
The objective of the course is for the student to develop understanding of classical theories and modelling techniques used to simulate scientific material phenomena and mechanisms at the atomic level.
Course contents
- Classical empirical potentials and force fields
- Statistical ensembles
- Lagrangian and Hamiltonian mechanics
- Barostats and thermostats
- Integration of equations of motion
- Optimisation algorithms for atom simulations
- Software structure
- Modelling of defects
Learning outcomes
Knowledge and understanding
After completing the course the student shall be able to:
- Explain and describe the structure and contents of a molecular dynamic programme
- Explain the strengths and weaknesses associated with molecular dynamics modelling
- Explain thermostats and barostats in relation to atomic simulations
Skills and abilities
After completing the course the student shall be able to:
- Identify relevant potentials for different types of materials
- Formulate and numerically solve simple molecular dynamics problems
Judgement and approach
After completing the course the student shall be able to:
- Identify and select suitable interaction models for different types of materials
- Critically evaluate existing atomic models and evaluate their reliability and relevance
- Evaluate advantages, disadvantages, limitations and suitability of different molecular dynamics models for different areas of application
- Evaluate obtained results in terms of problem formulation as well as physical limitations
Learning activities
Lectures, computer simulations, project work, independent study.
Assessment
Requirements for pass (grade A-E): Passed computer simulations (3 credits), passed written exam (3 credits) and passed report with presentation (1.5 credits).
The final grade is based on the exam.
Course literature
- Brazdova, Veronika & Bowler, David R (2013). Atomistic Computer Simulations - A Practical Guide. Wiley
Course evaluation
The University provides students who are taking or have completed a course with the opportunity to share their experiences of and opinions about the course in the form of a course evaluation that is arranged by the University. The University compiles the course evaluations and notifies the results and any decisions regarding actions brought about by the course evaluations. The results shall be kept available for the students. (HF 1:14).
Interim rules
When a course is no longer given, or the contents have been radically changed, the student has the right to re-take the examination, which will be given twice during a one year period, according to the syllabus which was valid at the time of registration.
Additional information
The syllabus is a translation of a Swedish source text.