Molecular modelling plays a central role in the understanding and further development of industrial processes. It is an interdisciplinary research field in which physical and chemical insights are combined to understand the interactions and phenomena taking place on the nano- and mesoscale. Due to the enormous increase of computational power and the development of very advanced numerical algorithms this approach is indispensable within the current field of chemical engineering. This module will cover the theories behind various molecular modelling techniques. Practical computer tutorials will complement the lectures and computational methods will be applied to solve specific molecular research questions related to industrial processes at different length and timescales, for example, to computationally study catalytic systems, to understand adsorption, separation, reaction, activated processes, and material properties. Molecular modelling skills are increasingly valued in industries like pharmaceuticals, materials science, and chemical engineering, where accurate predictions of molecular behaviour are essential.

1. Introduction to Molecular Modelling Concepts 2. Elementary Quantum Chemistry 3. Density functional Theory 4. Ab initio and advanced thermodynamics concepts 5. Microkinetic modelling 6. Molecular dynamics simulations 7. Monte-Carlo simulations

On successful completion of this module, students will be able to: • Explain the fundamentals of theories underpinning the range of molecular modelling methods • Apply key concepts in computational science and chemistry to determine reaction pathways via ab initio methods. • Apply engineering principles to simulate the progress of chemical reactions via kinetic modelling. • Design appropriate feasible methodology for the molecular modelling of a given problem • Interpret and assess data via visualisation and postprocessing software tools. • Identify the key results obtained, analyse and run optimisation strategies by using numerical solutions. • Assess and communicate gained knowledge and developed solutions in a professional manner. • Demonstrate skills in problem-solving, critical thinking and analytical reasoning, and be able to effectively communicate the results of their work to chemists and non-chemists, both verbally and in writing. • demonstrate an ability to critically evaluate computational schemes presented in primary literature; and be able to analyse and evaluate the underlying assumptions and errors in modelling schemes. • demonstrate an ability to solve molecular modelling problems, work with molecular modelling and molecular visualisation software, 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.

On successful completion of this module, students will be able to: • develop a deep appreciation for the importance of the fundamentals of theories underpinning the range of modelling methods available to tackle chemical problems, which includes advanced thermodynamics concepts.

On successful completion of this module, students will be able to: • experiment with physical and virtual 3D-models representing molecular systems when they execute their own computational project.

The module will be taught via formal lectures, computer tutorial classes and group projects. During the computer tutorials, the theory will be applied on molecular systems of industrial importance. The students will experience individual and group learning on several areas of importance to molecular modelling. Research projects will be assigned either individually or to groups of two students. In these research projects, students start from reproducing recent research findings from scientific publications and create knowledge beyond the state-of-the-art.