Postgraduate Course: Molecular Thermodynamics (MSc) (PGEE11074)
Course Outline
| School | School of Engineering |
College | College of Science and Engineering |
| Credit level (Normal year taken) | SCQF Level 11 (Postgraduate) |
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 MSc students with understanding of the current developments in this field. It will address the fundamental principles of thermodynamics derived on the grounds of intermolecular interactions. In a series of accompanying workshops, the students will have a chance to apply molecular simulation tools to a range of chemical engineering problems,including simulation of CO2 adsorption and storage in novel nanoporous materials. |
| Course description |
The course consists of:
18 Modules
2 computing workshops (1 hour each)
6 tutorials (1 hour each)
Modules
The following subjects will be covered during the course:
Module 1: Introduction to Molecular Thermodynamics (MSc)
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: Course Structure
Tutorial 2: Self-study materials
Tutorial 3: Self-study materials 2
Tutorial 4: Self-study materials 3
Tutorial 5: Self-study materials 4
Tutorial 6: Self-study materials 5
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Entry Requirements (not applicable to Visiting Students)
| Pre-requisites |
|
Co-requisites | |
| Prohibited Combinations | |
Other requirements | None |
Information for Visiting Students
| Pre-requisites | None |
| High Demand Course? |
Yes |
Course Delivery Information
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| Academic year 2021/22, Available to all students (SV1)
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Quota: None |
| Course Start |
Semester 1 |
| Course Start Date |
20/09/2021 |
Timetable |
Timetable |
| Learning and Teaching activities (Further Info) |
Total Hours:
100
(
Lecture Hours 20,
Seminar/Tutorial Hours 6,
Supervised Practical/Workshop/Studio Hours 6,
Formative Assessment Hours 1,
Summative Assessment Hours 6,
Programme Level Learning and Teaching Hours 2,
Directed Learning and Independent Learning Hours
59 )
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| 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 |
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| Main Exam Diet S1 (December) | | 1:00 | |
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, including CO2 adsorption and storage.
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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 | Mrs Shona Barnet
Tel: (0131 6)51 7715
Email: Shona.Barnet@ed.ac.uk |
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