7.5 credits cr.
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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 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 to a chemical problem by simulations and become familiar with modern computational software.
- Introduction: What is Chemical Modeling? Definitions of modeling as experiment on theoretical model; introduction to basic types of modeling 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.
The course consists of a theory part, lectures and problem solving exercises, 4.5 ECTS and a project of 3 ECTS.
Lectures and practical work.
Learning outcome and our expectations on you
Upon completion of the course you should be able to:
- be able to explain the basic theory behind quantum chemical calculations and simulations with Monte Carlo, molecular dynamics and mesoscale methods.
- be able to explain basic concepts in quantum mechanics and statistical thermodynamics, and how these are related to computer calculations and simulations of chemical systems
- be able to explain how chemical modeling methods can be used to address to sustainability issues in the society
- be able to choose suitable models and calculation methods to solve a given chemical problem.
- be able to 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 modeling techniques to address to a chemical problem, and present result of you work a a seminar
Written and oral reports