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MEng Chemical Engineering

Year of entry: 2024

Course unit details:
Chemical Engineering Molecular Simulation

Course unit fact file
Unit code CHEN40232
Credit rating 15
Unit level Level 4
Teaching period(s) Semester 2
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.

Learning outcomes

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.


Assessment methods

Assessment task


How and when feedback is provided

Weighting within unit (if relevant)


Continous Assessment



100 %

Feedback methods

Feedback within 20 working days from submission

Recommended reading

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.


Study hours

Scheduled activity hours
Work based learning 36
Independent study hours
Independent study 114

Teaching staff

Staff member Role
Samuel De Visser Unit coordinator
Andrew Masters Unit coordinator

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