University Homepage
DRPS Homepage
DRPS Search
DRPS Contact
DRPS : Course Catalogue : School of Engineering : Postgrad (School of Engineering)

Postgraduate Course: Molecular Thermodynamics (MSc) (PGEE11074)

Course Outline
SchoolSchool of Engineering CollegeCollege of Science and Engineering
Credit level (Normal year taken)SCQF Level 11 (Postgraduate) AvailabilityAvailable to all students
SCQF Credits10 ECTS Credits5
SummaryRecent 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:

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


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)
Pre-requisites Co-requisites
Prohibited Combinations Other requirements None
Information for Visiting Students
High Demand Course? Yes
Course Delivery Information
Academic year 2016/17, Available to all students (SV1) Quota:  None
Course Start Semester 1
Course Start Date 19/09/2016
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 )
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 (MSc)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.
Reading List
1. Molecular Driving Forces, K. Dill and S. Bromberg.
2. Understanding Molecular Simulation, D. Frenkel, B.Smit.
Additional Information
Graduate Attributes and Skills Not entered
Keywordsmolecular simulation,molecular thermodynamics
Course organiserDr Lev Sarkisov
Tel: (0131 6)50 4862
Course secretaryMiss Emily Rowan
Tel: (0131 6)51 7185
Help & Information
Search DPTs and Courses
Degree Programmes
Browse DPTs
Humanities and Social Science
Science and Engineering
Medicine and Veterinary Medicine
Other Information
Combined Course Timetable
Important Information
© Copyright 2016 The University of Edinburgh - 3 February 2017 4:53 am