Modeling lab

CH-315

COURSE PLAN: Modeling Adsorption of Gases in Porous Materials

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Aim of the section:

This course is intended to give you some hands-on experience in doing molecular simulations. We focus on simulating adsorption isotherms in porous crystals (metal-organic frameworks, zeolites, etc.).  The aim is that after the course one should be able to predict and interpret (mixture) adsorption isotherms from the crystal structure.

The course is based on our research in porous media, for those of you who would like to have further reading: 

  • D. Frenkel and B. Smit, Understanding Molecular Simulations: from Algorithms to Applications, 2nd ed. (Academic Press, San Diego, 2002)

For those of you interested in more details on simulation techniques. A review of different simulations in porous media: 

  • B. Smit and T. L. M. Maesen, Molecular Simulations of Zeolites: Adsorption, Diffusion, and Shape Selectivity Chem. Rev. 108 (10), 4125 (2008) http://dx.doi.org/10.1021/cr8002642 

The examples focus on the use of adsorption to capture CO2,  the following textbook gives an overview of this topic:

  • B. Smit, J. R. Reimer, C. M. Oldenburg, and I. C. Bourg, Introduction to Carbon Capture and Sequestration. (Imperial College Press, London, 2014)

Moodle structure:

  • Part I: Online video and quizzes. In the videos, we give a broad introduction to the field. Most of the material is a revision of the thermodynamics of adsorption (Part 1), followed by a more advanced part on statistical thermodynamics (Part 2), and a tutorial on the use of AiiDA lab (Part 3). There are lecture videos and quizzes for each video, and some theoretical exercises, which are online. 

  • Part II: Hands-on adsorption. In this part we focus on applying the theory of part I to exercises and running simulations on the AiiDA lab.

  • Part III: Project. The aim of the project is to predict and interpret adsorption isotherms of some metal-organic frameworks and rank them for their performance in some applications (e.g., carbon capture). We encourage those of you who are interested to include some of the materials you are working on or are particularly interested in.