C9553 Molecular Simulations of Metal-Organic Frameworks

Faculty of Science
Autumn 2018
Extent and Intensity
2/0/0. 2 credit(s) (plus extra credits for completion). Type of Completion: zk (examination).
Pezhman Zarabadi Poor, Ph.D. (lecturer)
Guaranteed by
prof. RNDr. Radek Marek, Ph.D.
Department of Chemistry - Chemistry Section - Faculty of Science
Supplier department: Department of Chemistry - Chemistry Section - Faculty of Science
Course Enrolment Limitations
The course is also offered to the students of the fields other than those the course is directly associated with.
Fields of study the course is directly associated with
Course objectives
Students will learn about metal-organic frameworks and their applications in solving real world problems dealing with gas mixtures such as biogas upgrading and natural gas purification. They should get knowledge on the theory behind simulation of adsorption isotherms and consequently using produced data to assess potential structures for desired application.
  • 1 - Introduction on Metal-Organic Frameworks - History - Synthesis approaches - Characterization techniques - Applications 2 – 3 - Introduction to molecular simulation techniques for large systems (two sessions) - Molecular Mechanic methods - Ab Initio approaches 4 – 5 - Introduction to gas adsorption on solids and its application (two sessions) - Experimental Techniques - Simulation Approaches - Adsorption isotherm models - Application in real world problems 6 – 7 - Simulation of adsorption isotherms (Single component) (two sessions) - Case 1: Methane - Case 2: Carbon Dioxide - Case 3: Ammonia - Case 4: Hydrogen - Case 5: Noble Gases 8 – 9 - Simulation of adsorption isotherms (Mixtures: Biogas, Natural Gas, Flue Gas, and Noble Gas) (two sessions) - Direct - Indirect – Ideal Adsorbed Solution Theory 10 – 11 - Separation using MOFs (two sessions) - Adsorption-based approach - Diffusion-based approach 12 – High-throughput screening and designing novel MOFs
  • 1- Computer simulation of liquids by MP Allen and DJ Tildesley 2- Statistical Mechanics: A concise introduction for chemists by Benjamin Widom 3- Understanding Molecular Simulation: From Algorithm to Applications by Daan Frenkel and Berend Smit 4- Chemis
Teaching methods
Lecture and discussion
Assessment methods
Oral exam
Language of instruction
Further Comments
The course is taught annually.
The course is taught: every week.
The course is also listed under the following terms autumn 2017, Autumn 2019.
  • Enrolment Statistics (Autumn 2018, recent)
  • Permalink: https://is.muni.cz/course/sci/autumn2018/C9553