Computational modelling and simulations are increasingly used in the natural sciences to complement experimental work and can be used to provide unique insight, especially when experiments are expensive, dangerous or prohibited. Here, we will introduce students to modelling and simulation approaches that a chemistry practitioner is likely to encounter in their career. Possible topics may include mesoscale modelling, classical mechanics, quantum mechanics and machine learning.
Private Study: 110
Contact Hours: 40
Total: 150
• Assessed Worksheet 1 (4 hours) – 40%
• Assessed Worksheet 2 (4 hours) – 40%
• Assessed Worksheet 3 (4 hours) – 20%
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1. Demonstrate knowledge and systematic understanding of how computational modelling and simulation can underpin chemistry and provide unique insight – especially in areas that are not, thus far, accessible to experiment.
2. Demonstrate knowledge and systematic understanding of methods of modelling and simulation, spanning hierarchical length and time scales.
3. Apply modelling and simulation to calculate the structure and properties of materials.
4. Understand the use of modelling and simulation in problem-solving – extending to situations where evaluations must be made on the basis of limited information.
5. Plan modelling and simulation experiments.
6. Critique the accuracy and reliability of modelling and simulation experiments.
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