Undergraduate Course: Molecular Thermodynamics 5 (CHEE11020)
Course Outline
| School | School of Engineering |
College | College of Science and Engineering |
| Course type | Standard |
Availability | Available to all students |
| Credit level (Normal year taken) | SCQF Level 11 (Year 5 Undergraduate) |
Credits | 10 |
| Home subject area | Chemical |
Other subject area | None |
| Course website |
http://www.see.ed.ac.uk/~lsarkiso/MolSim/syllabus.htm |
Taught in Gaelic? | No |
| Course description | Recent progress in chemical engineering sciences has been driven by newly developed abilities to manipulate matter on the microscopic level. Chemical engineering at nanoscale is becoming increasingly important. This requires a fundamental knowledge of molecular thermodynamics. This course is an introduction to molecular thermodynamics and simulation methods, intended to equip MEng graduates with understanding of current methods in this field. It will address the fundamental principles of thermodynamics derived on the grounds of intermolecular interactions. |
Information for Visiting Students
| Pre-requisites | None |
| Displayed in Visiting Students Prospectus? | Yes |
Course Delivery Information
| Not being delivered |
Summary of Intended Learning Outcomes
By the end of the course, the student should be able to:
1. Understand the principles of molecular thermodynamics; relations between microscopic interactions and macroscopic, bulk properties.
2. Formulate chemical engineering problems in a form in which they are amenable to solution by molecular thermodynamics methods.
3. Appreciate the capabilities of different simulation methods and understand the underlying concepts of Monte Carlo and molecular dynamics simulation methods, including relevant statistical mechanical theory.
4. Apply molecular simulation methods to chemical engineering problems using appropriate software.
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Assessment Information
| The assessment of this course consists of 50 % from the hand-ins of workshop exercises and 50 % from a 1-hour exam. |
Special Arrangements
| None |
Additional Information
| Academic description |
Not entered |
| Syllabus |
The course consists of:
20 hours of lectures (2 hours per week for 10 weeks)
6 hours of computing workshops (2 hours per week for 3 weeks)
6 tutorials
Lectures
The following subjects will be covered during the course:
Week 1: Introduction to molecular thermodynamics.
Week 2: Heat/work/energy from molecular perspectives.
Week 3: Entropy/Thermodynamic forces.
Week 4: Free energy and Maxwell relations for mixtures from molecular principles.
Week 5: Molecular thermodynamics of simple liquids and gases/Intermolecular forces.
Week 6: Introduction to molecular simulations: Molecular Dynamics & Monte Carlo methods
Week 7: Molecular thermodynamics of adsorption and binding.
Week 8: Introduction to molecular simulation of processes in porous materials.
Week 9: Molecular simulation of carbon capture processes
Week 10: Introduction to simulation of biological systems:
biopolymers and membranes.
Tutorials
Tutorial 1: Multiplicity as a driving force of heat exchange; Lagrange multipliers; Entropy of dipoles in a field; Entropy of mixing using lattice models
Tutorial 2: Lattice models in application to thermodynamics problems: dimerization reaction; rubber band stretch
Tutorial 3: Partition function in NVT ensemble
Tutorial 4: Properties of bulk liquids, gases and mixtures from statistical mechanics perspective
Tutorial 5: Monte Carlo and molecular dynamics simulations
Tutorial 6: Molecular thermodynamics of adsorption and binding
Workshops
Workshop 1: Molecular dynamics of bulk liquids.
Workshop 2: Simulation of lipid bilayers.
Workshop 3: Simulation of CO2 adsorption separation.
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| Transferable skills |
Not entered |
| Reading list |
1. Molecular Driving Forces, K. Dill and S. Bromberg.
2. Understanding Molecular Simulation, D. Frenkel, B. Smit.
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| Study Abroad |
Not entered |
| Study Pattern |
Not entered |
| Keywords | Molecular simulation, molecular thermodynamics |
Contacts
| Course organiser | Dr Lev Sarkisov
Tel: (0131 6)50 4862
Email: |
Course secretary | Mrs Kim Orsi
Tel: (0131 6)50 5687
Email: |
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