THE UNIVERSITY of EDINBURGH

DEGREE REGULATIONS & PROGRAMMES OF STUDY 2023/2024

Timetable information in the Course Catalogue may be subject to change.

University Homepage
DRPS Homepage
DRPS Search
DRPS Contact
DRPS : Course Catalogue : School of Engineering : Chemical

Undergraduate Course: Molecular Thermodynamics 5 (CHEE11020)

Course Outline
SchoolSchool of Engineering CollegeCollege of Science and Engineering
Credit level (Normal year taken)SCQF Level 11 (Year 5 Undergraduate) 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 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
Entry Requirements (not applicable to Visiting Students)
Pre-requisites Students MUST have passed: Thermodynamics and Unit Operations 3 (CHEE09017) OR Engineering Thermodynamics 2 (SCEE08006) OR Thermodynamics (PHYS09021) OR Chemical Engineering Thermodynamics 3 (CHEE09020)
Co-requisites
Prohibited Combinations Other requirements None
Additional Costs N/A
Information for Visiting Students
Pre-requisitesNone
High Demand Course? Yes
Course Delivery Information
Academic year 2023/24, 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)1:00
Resit Exam Diet (August)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 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
KeywordsMolecular simulation,molecular thermodynamics
Contacts
Course organiserDr Martin Sweatman
Tel: (0131 6)51 3573
Email: Martin.Sweatman@ed.ac.uk
Course secretaryMrs Shona Barnet
Tel: (0131 6)51 7715
Email: Shona.Barnet@ed.ac.uk
Navigation
Help & Information
Home
Introduction
Glossary
Search DPTs and Courses
Regulations
Regulations
Degree Programmes
Introduction
Browse DPTs
Courses
Introduction
Humanities and Social Science
Science and Engineering
Medicine and Veterinary Medicine
Other Information
Combined Course Timetable
Prospectuses
Important Information