Computational Simulations of MOFs for Gas Separations (COSMOS)
Start Date and End Date
30 September 2022
Project Web Page
The main objective of the project COSMOS is to build a metal organic framework (MOF) library and use molecular simulations to assess adsorption and diffusion properties of gas mixtures in MOFs. Results of simulations will be used to predict adsorbent and membrane properties of MOFs for scientifically and technologically important gas separation processes. The project aims to obtain the fundamental, atomic-level insights into the common features of the top-performing MOFs and establish structure-performance relations. These relations will be used as guidelines to computationally design new MOFs with outstanding separation performances for CO2 capture and H2 recovery. These new MOFs will be finally synthesized in the lab scale and tested as adsorbents and membranes under practical operating conditions for each gas separation of interest. Combining a multi-stage computational approach with experiments, this project will lead to novel, efficient gas separation technologies based on MOFs.
Tackling ‘grand’ or societal challenges
Global warming and climate change is one of the most important problems of our world. According to our current knowledge, CO2 emmission is one of the main causes of the global warming and global warming in turn causes seasonal changes and, consequently , is expected to cause life-threatening health and enviromental problems. One way to reduce carbon dioxide emissions is to separate this gas with high selectivity from other gases. The identification of new materials to achieve this will play a major role in reducing global warming and related problems. The project aims to design new materials detailed at atomic scales that will be extremely effective in capturing and separating carbon dioxide and will radically change existing gas separation technologies.
Industrial Innovation (including innovation in services as well as products and processes)
Research-influenced changes in policy, agenda-setting
The provision of Improved Public Goods
The improved exercise of professional skill
In the course of the project COSMOS, a group of highly skilled researchers will be working on the modeling of MOFs. The group is expected to be internationally recognized for designing and selecting nanoporous materials for specific applications.
Human capital development
Currently, one postdoctoral researcher and two PhD students are employed within the scope of the project.