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Unit information: Chemical Models and Prediction in 2021/22

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
Pre-requisites

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

CHEM10013 Building Blocks of Chemistry

Co-requisites

CHEM20007 Core Concepts in Chemistry

School/department School of Chemistry
Faculty Faculty of Science

Description including Unit Aims

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.

Intended Learning Outcomes

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.

Teaching Information

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.

Assessment Information

Formative assessment will be through a set of on-line exercises and quizzes.

Summative assessment will be through a written exam (50%, ILOs 1, 2, & 4), three online tests (15% in total, ILO’s 1 & 2), a group exercise (10%, ILO 4) a mini-computational project (25%, ILO 3). The mini computational project will draw together the concepts learned throughout the course and test student’s ability to apply the concepts introduced in the course. Assessment of the mini-project will require submission of a short report (1500-2000 words).

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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