Study-Unit Description

Study-Unit Description


TITLE Principles of Materials Modelling

LEVEL 01 - Year 1 in Modular Undergraduate Course



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

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

Joseph Noel Grima

The University makes every effort to ensure that the published Courses Plans, Programmes of Study and Study-Unit information are complete and up-to-date at the time of publication. The University reserves the right to make changes in case errors are detected after publication.
The availability of optional units may be subject to timetabling constraints.
Units not attracting a sufficient number of registrations may be withdrawn without notice.
It should be noted that all the information in the description above applies to study-units available during the academic year 2020/1. It may be subject to change in subsequent years.