Undergraduate Course: Molecular Thermodynamics 5 (CHEE11020)
Course Outline
| School | School of Engineering |
College | College of Science and Engineering |
| Credit level (Normal year taken) | SCQF Level 11 (Year 5 Undergraduate) |
Availability | Available to all students |
| SCQF Credits | 10 |
ECTS Credits | 5 |
| Summary | 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. |
| Course description |
The course consists of:
18 Modules
2 computing workshops (1 hour each)
9 tutorials (1 hour each)
Modules
The following subjects will be covered during the course:
Module 1: Introduction to Molecular Thermodynamics 5
Module 2: Intermolecular Forces
Module 3: Molecular dynamics
Module 4: Thermodynamics revision: energy, entropy and temperature
Module 5: Thermodynamics revision: Free energy and Legendre Transforms
Module 6: Thermodynamics revision: the Gibbs-Duhem and Clausius-Clapeyron equations
Module 7: The basis of molecular thermodynamics: microstates and ensemble averages
Module 8: Lattice models, mixing and Boltzmann's entropy
Module 9: Gibb's entropy, Boltzmann's distribution and partition functions
Module 10: Energy vs. entropy: order vs. disorder
Module 11: The ideal gas partition function
Module 12: Monte Carlo simulation
Module 13: Grand canonical Monte Carlo
Module 14: Molecular simulation of adsorption
Module 15: Equations of state and the 2nd viral coefficient
Module 16: Lattice model of vapour-liquid coexistence
Module 17: Lattice model of gas solubility
Module 18: Lattice model of liquid-liquid coexistence and Maxwell's construction
Workshops
Workshop 1: Getting Started with Computing Assignment 1
Workshop 2: Getting Started with Computing Assignment 2
Tutorials
Tutorial 1: Introduction to course structure
Tutorial 2: Self-study materials 1
Tutorial 3: Self-study materials 2
Tutorial 4: Self-study materials 3
Tutorial 5: Self-study materials 4
Tutorial 6: Self-study materials 5
Tutorial 7: Self-study materials 6
Tutorial 8: Self-study materials 7
Tutorial 9: Revision
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Information for Visiting Students
| Pre-requisites | None |
| High Demand Course? |
Yes |
Course Delivery Information
|
| Academic year 2024/25, Available to all students (SV1)
|
Quota: None |
| Course Start |
Semester 1 |
Timetable |
Timetable |
| Learning and Teaching activities (Further Info) |
Total Hours:
100
(
Lecture Hours 18,
Seminar/Tutorial Hours 9,
Supervised Practical/Workshop/Studio Hours 2,
Formative Assessment Hours 1,
Summative Assessment Hours 20,
Programme Level Learning and Teaching Hours 2,
Directed Learning and Independent Learning Hours
48 )
|
| Assessment (Further Info) |
Written Exam
50 %,
Coursework
50 %,
Practical Exam
0 %
|
| Additional Information (Assessment) |
The assessment of this course consists of 50 % from the hand-ins of workshop exercises and 50 % from a 1-hour exam. |
| Feedback |
Not entered |
| Exam Information |
| Exam Diet |
Paper Name |
Hours & Minutes |
|
| Main Exam Diet S1 (December) | Molecular Thermodynamics 5 | 1:60 | | | Resit Exam Diet (August) | | 1:00 | |
Learning Outcomes
On completion of this course, the student will be able to:
- Understand the principles of molecular thermodynamics; relations between microscopic interactions and macroscopic, bulk properties.
- Formulate chemical engineering problems in a form in which they are amenable to solution by molecular thermodynamics methods.
- 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.
- Apply molecular simulation methods to chemical engineering problems using appropriate software.
|
Reading List
1. Molecular Driving Forces, K. Dill and S. Bromberg.
2. Understanding Molecular Simulation, D. Frenkel, B. Smit.
3. Introduction to Modern Statistical Mechanics, D. Chandler. |
Additional Information
| Graduate Attributes and Skills |
Not entered |
| Keywords | Molecular simulation,molecular thermodynamics |
Contacts
| Course organiser | Dr Martin Sweatman
Tel: (0131 6)51 3573
Email: Martin.Sweatman@ed.ac.uk |
Course secretary | Mr Mark Ewing
Tel:
Email: mewing2@ed.ac.uk |
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