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Unit information: Chemical Models and Prediction in 2022/23

Please note: you are viewing unit and programme information for a past academic year. Please see the current academic year for up to date information.

Unit name Chemical Models and Prediction
Unit code CHEM20008
Credit points 20
Level of study I/5
Teaching block(s) Teaching Block 4 (weeks 1-24)
Unit director Professor. Allan
Open unit status Not open
Units you must take before you take this one (pre-requisite units)

Either CHEM10010 Quantitative Chemistry I, CHEM10011 Quantitative Chemistry II, MATH11004 Maths 1A20 or PHYS10009 Introductory Mathematics for Physics

CHEM10013 Building Blocks of Chemistry

Units you must take alongside this one (co-requisite units)

CHEM20007 Core Concepts in Chemistry

Units you may not take alongside this one

None

School/department School of Chemistry
Faculty Faculty of Science

Unit Information

This unit is designed for students in the second year of the Chemistry course. It is structured around three key topics in mathematics (Calculus, Vectors & Matrices, Statistics), allowing students to build their skills and explore the application of these topics in chemistry. The mathematical skills will be built through their application to problems in chemistry, developing problem-solving and numerical reasoning skills. Students will be able to deepen their understanding of State Functions in Thermodynamics, Integrated Rate Equations in Kinetics, along with Chemical Equilibria, Phase changes and Statistical Mechanics by investigating the underlying mathematical models. They will also explore the interactions between models/simulations and experimental observations.

The topics are:

  • Calculus, statistics: Thermodynamics, state functions, phase transitions, introduction to statistical thermodynamics, entropy and chemical equilibrium
  • Group theory: Orbitals, Spectroscopy
  • Integration, graphical analysis: Kinetics, collision theory, transition state theory, dynamics, trajectories, catalysis
  • Matrices, eigenfunctions, complex numbers, partial differential equations: quantum chemistry.

Your learning on this unit

After completing this unit, students should be able to:

  1. Investigate key mathematical models (from calculus, statistics, and group theory) and justify their application to a broad range of problems in chemistry.
  2. Apply ideas from thermodynamics, group theory and quantum chemistry to real life chemistry problems and challenges of practical relevance in chemistry.
  3. Run a modern quantum chemical code on a small molecule as part of an independent computational study.
  4. Explore and appraise the interactions between models/simulations and experimental observations.

How you will learn

The unit is taught through 18 synchronous/contact session and a combination of asynchronous online material to introduce and reinforce the more mathematical or theoretical concepts, with structured asynchronous self- paced activities to allow students to develop understanding and put into practice what they have learnt. This will be supported by synchronous online, and if possible, face-to-face group workshops and office hours. We will make use of the course online forum. Feedback will be provided for formal assessments.

How you will be assessed

Formative assessment:

A set of on-line exercises and quizzes.

Summative assessment:

Written exam (50%, ILOs 1, 2, & 4),

Online test 1 (5% , ILO’s 1 & 2)

Group exercise (15%, ILO 4)

Mini-computational project (30% in total, ILO 3) - The project includes a report (1500-2000 words)(25%) and online test 2 (5%)

Resources

If this unit has a Resource List, you will normally find a link to it in the Blackboard area for the unit. Sometimes there will be a separate link for each weekly topic.

If you are unable to access a list through Blackboard, you can also find it via the Resource Lists homepage. Search for the list by the unit name or code (e.g. CHEM20008).

How much time the unit requires
Each credit equates to 10 hours of total student input. For example a 20 credit unit will take you 200 hours of study to complete. Your total learning time is made up of contact time, directed learning tasks, independent learning and assessment activity.

See the Faculty workload statement relating to this unit for more information.

Assessment
The Board of Examiners will consider all cases where students have failed or not completed the assessments required for credit. The Board considers each student's outcomes across all the units which contribute to each year's programme of study. If you have self-certificated your absence from an assessment, you will normally be required to complete it the next time it runs (this is usually in the next assessment period).
The Board of Examiners will take into account any extenuating circumstances and operates within the Regulations and Code of Practice for Taught Programmes.

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