CHEN60232
Chemical Engineering Molecular Simulation
15
Semester 2
Postgraduate Taught
Level 6
Samuel De Visser
Unit coordinator
Andrew Masters
Unit coordinator
1
FHEQ level (Framework for Higher Education Qualifications) ' Masters/Integrated Masters P4 '
European Credit Transfer & Accumulation System Rating : 7.5
<div style="font-family: Arial, sans-serif; color: rgb(60,60,60)">
<div>
<div>
<div>
<p>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.</p></div>
</div>
</div>
</div>
<p> </p>
<div>
<div>
<div>
<div>
<p>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.</p></div>
</div>
</div>
</div>
<p> </p>
<div><div><div><p><em>The unit aims to: </em></p><p>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.</p></div></div></div><p> </p>
<div><div><p><span style="background-color:rgb(249,250,251);color:rgba(0,0,0,0.87);"><span style="-webkit-text-stroke-width:0px;display:inline !important;float:none;font-family:"Segoe UI", Lato, "Helvetica Neue", Arial, Helvetica, sans-serif;font-size:14px;font-style:normal;font-variant-caps:normal;font-variant-ligatures:normal;letter-spacing:normal;orphans:2;text-align:left;text-decoration-color:initial;text-decoration-style:initial;text-decoration-thickness:initial;text-indent:0px;text-transform:none;white-space:normal;widows:2;word-spacing:0px;"><strong>On successful completion of CHEN60232, a student will be able to… </strong>(1) </span></span><span style="background-color:rgb(255,255,255);color:rgba(0,0,0,0.87);"><span style="-webkit-text-stroke-width:0px;display:inline !important;float:none;font-family:"Segoe UI", Lato, "Helvetica Neue", Arial, Helvetica, sans-serif;font-size:14px;font-style:normal;font-variant-caps:normal;font-variant-ligatures:normal;font-weight:400;letter-spacing:normal;orphans:2;text-align:left;text-decoration-color:initial;text-decoration-style:initial;text-decoration-thickness:initial;text-indent:0px;text-transform:none;white-space:normal;widows:2;word-spacing:0px;">Assess force fields, thermostats, and numerical integration algorithms to select optimal choices for molecular dynamics simulations. (2) Appreciate the tools of Molecular Modelling and understand the various types of modelling and select an appropriate technique to solve a problem. (3) Use Matlab to create and appraise molecular dynamics code and apply to problems of chemical engineering interest. (4) Employ the principles of quantum mechanics to calculate the structure of molecules and chemical reaction mechanisms. (5) Solve fundamental statistical mechanical problems to allow prediction of system thermodynamics. (6) Examine intermolecular forces and statistical mechanics to explain the phase behaviour and material properties of fluids.</span></span></p></div></div><p> </p>
<div><div><div><div><p>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.</p></div></div></div></div>
0
Other
34%
1
Written exam
33%
7
Oral assessment/presentation
33%
<figure class="table"><table border="1" cellpadding="0" cellspacing="0" width="640"><tbody><tr><td style="width:291px;"><p style="text-align:center;"><strong><u>Assessment task</u></strong></p></td><td style="width:94px;"><p style="text-align:center;"><strong><u>Weighting</u></strong></p></td></tr><tr><td style="width:291px;"><p style="text-align:center;">Statistical mechanics assessment</p><p style="text-align:center;">Quantum Mechanics assessment</p><p style="text-align:center;">Molecular dynamics assessment</p></td><td style="width:94px;"><p style="text-align:center;">34%</p><p style="text-align:center;">33%</p><p style="text-align:center;">33%</p></td></tr></tbody></table></figure><p> </p>
<p>Feedback will be available via the virtual learning environment following marks release.</p>
MSc ACE
MSc ACE
PGDT Taught Component
Optional
N
<ol> <li> D. Frenkel and B. Smit. 2001. Understanding Molecular Simulation: From Algorithms to Applications. Academic Press; 2nd edition (available as an ebook).</li> <li> P. Atkins and L. Jones. Chemical Principles; any edition.</li> <li> P. Atkins. Molecular Quantum Mechanics.</li> <li> A. Leach. 2001. Molecular Modelling: Principles and Applications Paperback. Prentice Hall; 2nd edition.</li> <li> M. P. Allen and D. J. Tildesley. 2017. Computer Simulation of Liquids. Oxford University Press; 2nd edition.</li></ol><p> </p>
Work based learning
36
0
114