Postgraduate Course: Molecular Thermodynamics (MSc) (PGEE11074)
|School||School of Engineering
||College||College of Science and Engineering
|Credit level (Normal year taken)||SCQF Level 11 (Postgraduate)
||Availability||Available to all students
|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.
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)
The following subjects will be covered during the course:
Week 1: Introduction to molecular thermodynamics
Week 2: Entropy/Thermodynamic forces
Week 3: Free energy and Maxwell relations for mixtures from molecular principles
Week 4: Partition function and Boltzmann factor
Week 5: Introduction to molecular simulations: Molecular Dynamics
Week6: Quantum and classical mechanics; Molecular thermodynamics of simple liquids and gases/Intermolecular forces
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: Molecular thermodynamics of vapour-liquid equilibria and mixtures
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
Workshop 1: Molecular dynamics of bulk liquids.
Workshop 2: Simulation of lipid bilayers.
Workshop 3: Simulation of CO2 adsorption separation.
Entry Requirements (not applicable to Visiting Students)
||Other requirements|| None
Information for Visiting Students
|High Demand Course?
Course Delivery Information
|Academic year 2016/17, Available to all students (SV1)
|Course Start Date
|Learning and Teaching activities (Further Info)
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
|Assessment (Further Info)
|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.
||Hours & Minutes
|Main Exam Diet S1 (December)||Molecular Thermodynamics (MSc)||1:00|
| 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.
|1. Molecular Driving Forces, K. Dill and S. Bromberg.|
2. Understanding Molecular Simulation, D. Frenkel, B.Smit.
|Graduate Attributes and Skills
|Keywords||molecular simulation,molecular thermodynamics
|Course organiser||Dr Lev Sarkisov
Tel: (0131 6)50 4862
|Course secretary||Miss Emily Rowan
Tel: (0131 6)51 7185
© Copyright 2016 The University of Edinburgh - 3 February 2017 4:53 am