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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:

18 Modules
2 computing workshops (1 hour each)
9 tutorials (1 hour each)


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


Workshop 1: Getting Started with Computing Assignment 1

Workshop 2: Getting Started with Computing Assignment 2


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
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 2023/24, Available to all students (SV1) Quota:  None
Course Start Semester 1
Course Start Date 18/09/2023
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)1:00
Learning Outcomes
On completion of this course, the student will 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.
3. Introduction to Modern Statistical Mechanics, D. Chandler.
Additional Information
Graduate Attributes and Skills Not entered
Keywordsmolecular simulation,molecular thermodynamics
Course organiserDr Martin Sweatman
Tel: (0131 6)51 3573
Course secretaryMrs Shona Barnet
Tel: (0131 6)51 7715
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