Aims & Learning Objectives:
To provide an introduction to computational chemistry describing the range of chemical problems relating to inorganic and biological materials that are accessible to these techniques.
After studying the Unit, students should be able to:
* Demonstrate the relationship between interatomic forces and chemical properties and identify where computer simulation techniques can be used.
* Describe the usefulness and limitations of selected methods in a variety of chemical situations.
Content:
Definitions of terms such as ensembles and periodic boundaries. Description of energy minimisation methods. Introduction to zeolite catalysts and the role of energy minimisation in understanding their properties. Introduction to molecular dynamics and its use in calculating thermodynamic and diffusion properties. The role of molecular dynamics in modelling diffusion. Introduction to Monte Carlo techniques, including applications e.g. crystal growth.
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