CHT313: Molecular Modelling

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CHT313
External Subject Code 101050
Number of Credits 10
Level L7
Language of Delivery English
Module Leader Professor Peter Knowles
Semester Autumn Semester
Academic Year 2023/4

Outline Description of Module

This module exposes students to the range of computational methods that can be applied to diverse chemical problems, from the structure and property of molecules to chemical thermodynamics, kinetics and reactivity. Methods for describing molecules, ranging from quantum chemical and molecular orbital methods for relatively small molecules to atomistic simulation of larger, more complex systems will be discussed. Throughout, the ability to extract chemically relevant properties from molecular modelling experiments will be a major focus. 

On completion of the module a student should be able to

By the end of this module, you will be able to... 

  • Explain the fundamentals of theories underpinning the range of modelling methods available to tackle chemical problems.  

  • Design appropriate feasible methodology for the modelling of a given chemical problem, drawing on knowledge of particular methods, errors and computational costs. 

  • Identify the key results obtained from calculations and interpret these with regard to the physics/chemistry of the problem.  

  • Critically evaluate computation schemes presented in primary chemical literature. 

  • Analyse and evaluate the errors in modelling schemes.  

How the module will be delivered

A blend of on-line learning activities with face-to-face learning support and feedback. 

20 x 1 h lectures, 4 x 1 h tutorials. Lectures will deliver the core course content, addressing all learning outcomes. Formative tutorials will selectively address learning outcomes, with emphasis on problem solving and forging links between topics. 

The module does not contain a practical component, or instruction in the use of particular software elements, but instead develops understanding of the underlying theoretical concepts through discussion of examples of application to chemical problems.

Skills that will be practised and developed

  • Selection of appropriate research methodology for a given problem. 

  • Analysis and presentation of the key outcomes from primary literature. 

  • Identification of theoretical concepts demonstrated in given data. 

How the module will be assessed

The module is assessed through two components: a 2-hour exam in the January exam period (80%), and a take-home assignment during the teaching period (20%). 

The take-home assignment gives opportunity for students to demonstrate understanding of concepts and methods presented, and their ability to analyse the rationale and outcomes of a piece of primary literature. Feedback is provided. 

The examination consists of a variety of questions which test a candidate’s knowledge and understanding of concepts, and their ability to deploy those concepts on unseen problems.  The portfolio of question parts is constructed so that some parts can be answered with a basic level of knowledge and understanding, and other parts support the demonstration of deeper understanding and capability.  The overall balance of these aspects is designed such that candidates can demonstrate satisfaction of the learning outcomes at a basic level and receive the pass mark. 

A number of elements of formative course work are provided in addition, in order to give the opportunity to deepen understanding through application, with feedback through a combination of interactive tutorials and written comments. 

 

THE OPPORTUNITY FOR REASSESSMENT IN THIS MODULE: 

Opportunities for re-assessment is only permitted provided you have not failed more credit than in the resit rule adopted by your programme.  If the amount of credit you have failed is more than permitted by the relevant resit rule, you may be permitted to repeat study if you are within the threshold set for the Repeat rule adopted by your programme.  You will be notified of your eligibility to resit/repeat any modules after the Examining Board in the Summer period. 

All resit assessments will be held in the Resit Examination period, prior to the start of the following academic session

 

Type of asses.                  Contr.   Title                                    Duration      Approx. date of Assess

Take-home assignment     30               In-course assessment                             December 

Exam                                 70               Molecular Modelling           2 hours         January

Resit Exam                       100              Molecular Modelling           2 hours          August

Assessment Breakdown

Type % Title Duration(hrs)
Written Assessment 30 Problem-Based Assignments N/A
Exam - Autumn Semester 70 Molecular Modelling 2

Syllabus content

Schrödinger equation, Born-Oppenheimer approximation, potential energy surface. Topography of potential energy surfaces. Parameterised forms for bonded interactions and non-bonded interactions. Application to varied chemical systems. 

Correlated wavefunction and density-functional methods; electromagnetic properties; excited states; intermolecular interactions.  

Fundamentals of Molecular Dynamics; time propagation algorithms; periodic boundary conditions; radial distribution functions; thermodynamics of ensembles; examples of applications. 

Hartree-Fock and Density-Functional theories for periodic solids; molecular and dissociative adsorption; reactivity and principles of microkinetic modelling.


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