Study-Unit Description

Study-Unit Description


CODE CHE1204

 
TITLE Principles of Materials Modelling

 
LEVEL 01 - Year 1 in Modular Undergraduate Course

 
ECTS CREDITS 3

 
DEPARTMENT Chemistry

 
DESCRIPTION - Types and scales of modelling
- Molecular modelling
- The concept of the potential energy surface
- Introduction to the three main types of molecular modelling methods:
1. Ab initio simulations
2. Semi-empirical simulations
3. Empirical simulations
- Energy minimisations & Molecular Dynamics
- Introduction to Finite Elements
- Case studies

Study-unit Aims:

To equip chemistry students with an appreciation of the modelling and simulations toolkit available to them.

Learning Outcomes:

1. Knowledge & Understanding:
By the end of the study-unit the student will be able to:

- Understand how to represent molecules and larger systems into existing 'off the shelf' packages;
- Understand concepts of setting up mathematical models of materials which may be 'solved' iteratively to obtain a realistic description of the material;
- Understand the applications were modelling can be used to solve research problems.

2. Skills:
By the end of the study-unit the student will be able to:

- Get a basic knowledge of handling standard molecular modelling packages.

Main Text/s:
Computational Chemistry (Oxford Chemistry Primers), Guy H. Grant and W. Graham Richards, OUP, 1995.

Supplementary readings:
Manuals of molecular modelling packages.

 
ADDITIONAL NOTES Co-requisite Study-unit: CHE1215

 
STUDY-UNIT TYPE Lectures, Practical and Tutorials

 
METHOD OF ASSESSMENT
Assessment Component/s Assessment Due Resit Availability Weighting
Practical SEM2 Yes 100%

 
LECTURER/S Ruben Gatt
Joseph Noel Grima

 
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It should be noted that all the information in the study-unit description above applies to the academic year 2019/0, if study-unit is available during this academic year, and may be subject to change in subsequent years.

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