Chemical Modelling
The course provides orientation and skills within modern computer modeling and simulation in chemistry.
The course starts with an introduction to quantum mechanics and statistical thermodynamics, and then goes into the theory for molecular interactions and models describing them with different levels of approximations is introduced.
Several important computational techniques are presented:
- Quantum chemistry
- Density functional theory
- Simulations by Monte Carlo
- Molecular dynamics
- Mesoscopic methods
Various physical models are considered covering the length scales from the atomic level to technologically useful magnitudes using multiscale methods. Applications in sustainable material chemistry, as well as in bio- and organic chemistry are discussed.
The course includes a project work during which the students will address a chemical problem by simulations and become familiar with modern computational software.
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Course structure
Theory content:
- Introduction: What is Chemical Modelling? Definitions of modelling as experiment on theoretical model; introduction to basic types of modelling used in chemistry and overview of background physical theories.
- Quantum mechanics and quantum chemistry: Recapitulation of the basics of quantum mechanics; Born-Oppenheimer approximation; electron orbitals; quantum-chemical methods: Hartree-Fock and post-Hartree Fock methods; Density Functional Theory; basis sets; Examples of chemical problems solved by quantum-chemical methods.
- Statistical Thermodynamics. Statistical ensembles: canonical, micro- and grand-canonical, NPT-emsembles. Free energies. Connection of microscopic and macroscopic properties.
- Molecular simulations methods: Monte Carlo, molecular dynamics, Force fields.
- Multiscale- and mesoscale modeling: Coarse-grained models. Mesoscale simulation methods. Brownian- and dissipative particles dynamics.
- Applications: Examples of applications of chemical modeling in sustainable material chemistry and biochemistry.
Modules
The course consists of a theory part with lectures and problem solving exercises (4.5 ECTS) and a project (3 ECTS).
Teaching format
Lectures and project work.
Learning outcomes and our expectations of you
Upon completion of the course you should be able to:
- explain the basic theory behind quantum chemical calculations and simulations with Monte Carlo, molecular dynamics and mesoscale methods.
- explain basic concepts in quantum mechanics and statistical thermodynamics, and how these are related to computer calculations and simulations of chemical systems.
- explain how chemical modeling methods can be used to address to sustainability issues in the society.
- choose suitable models and calculation methods to solve a given chemical problem.
- evaluate results from calculations and simulations, and relate these to experiments.
You will be expected to:
- Attend and actively participate in the lectures and group exercises.
- Perform a project work during which you will use several modelling techniques to address to a chemical problem, and present the result of your work at a seminar.
Assessment
Theory - Written exam
Project - Written report and oral presentationExaminer
Alexander Lyubartsev
alexander.lyubartsev@mmk.su.se
+46 8161193
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Schedule
The schedule will be available no later than one month before the start of the course. We do not recommend print-outs as changes can occur. At the start of the course, your department will advise where you can find your schedule during the course. -
Course literature
Note that the course literature can be changed up to two months before the start of the course.
All material which is needed is provided during the course. However, this book is recommended if students want to have some extra support or learn more:
A.R.Leach: Molecular modeling. Principles and applications.
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Course reports
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Contact
Course coordinator and examiner
Chemistry Section & Student Affairs Office- Visiting address
Arrhenius laboratory, room M345
Svante Arrhenius väg 16 A-D
- Here you will find:
Student administrator
International coordinator
Study advisor
Director of studies
- Office hours
Monday, Tuesday and Wednesday 09.00-11.30 and 12.30-15.00
- Phone hours
Monday and Wednesday 10.00-11.30 and 12.30-15.00
