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MEng Chemical Engineering / Course details
Year of entry: 2021
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Course unit details:
Chemical Engineering Molecular Simulation
|Unit level||Level 4|
|Teaching period(s)||Semester 2|
|Offered by||Department of Chemical Engineering & Analytical Science|
|Available as a free choice unit?||No|
Modelling at a molecular level is a fast-growing area in modern chemical engineering. It allows the prediction of accurate material information where no or highly limited experimental data is available and also provides a detailed insight into the mechanisms of complex chemical reactions and the phase behaviour of complex fluids. The unit will provide an introduction to quantum mechanics, statistical mechanics and Molecular Dynamics, giving the underlying theory and providing hands-on practical experience.
The unit aims to: Provide a survey of the modelling techniques used within chemical engineering to predict and control the properties of matter and to give the necessary theoretical background to these techniques. The modelling will include Quantum Mechanics and Molecular Dynamics and will be backed up by an account of relevant aspects of Statistical Mechanics. Hands-on modelling experience will be provided for all these techniques.
Examine intermolecular forces and statistical mechanics to explain the phase behaviour and material properties of fluids.
Solve fundamental statistical mechanical problems to allow prediction of system thermodynamics.
Assess force fields, thermostats, and numerical integration algorithms to select optimal choices for molecular dynamics simulations.
Use Matlab to create and appraise molecular dynamics code and apply to problems of chemical engineering interest.
Employ the principles of quantum mechanics to calculate the structure of molecules and chemical reaction mechanisms.
Teaching and learning methods
There will be a mixture of normal lectures and tutorial sessions. E-learning resources will be provided. Students will be required to do project work, which will be aided by demonstrators. The assessment will take the form of in-house tests, usually involving computer work.
How and when feedback is provided
Weighting within unit (if relevant)
Feedback within 20 working days from submission
1.D. Frenkel and B. Smit. 2001. Understanding Molecular Simulation: From Algorithms to Applications. Academic Press; 2nd edition (available as an ebook).
2.P. Atkins and L. Jones. Chemical Principles; any edition.
3.P. Atkins. Molecular Quantum Mechanics.
4.A. Leach. 2001. Molecular Modelling: Principles and Applications Paperback. Prentice Hall; 2nd edition.
5.M. P. Allen and D. J. Tildesley. 2017. Computer Simulation of Liquids. Oxford University Press; 2nd edition.
|Scheduled activity hours|
|Work based learning||36|
|Independent study hours|
|Samuel De Visser||Unit coordinator|
|Andrew Masters||Unit coordinator|
This course unit detail provides the framework for delivery in 20/21 and may be subject to change due to any additional Covid-19 impact. Please see Blackboard / course unit related emails for any further updates.