Kyoto+University
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Analysis of Gas Adsorption Properties for Amorphous Porous Materials
Professor Jihan Kim from the Department of Chemical and Biomolecular Engineering at KAIST has developed a method to predict gas adsorption properties of amorphous porous materials.
Metal-organic frameworks (MOFs) have large surface area and high density of pores, making them appropriate for various energy and environmental-related applications. And although most MOFs are crystalline, these structures can deform during synthesis and/or industrial processes, leading to loss in long-range order. Unfortunately, without the structural information, existing computer simulation techniques cannot be used to model these materials.
In this research, Professor Kim’s research team demonstrated that one can replace the material properties of structurally deformed MOFs with those of crystalline MOFs to indirectly analyze/model the material properties of amorphous materials. First, the team conducted simulations on methane gas adsorption properties for over 12,000 crystalline MOFs to obtain a large training set data, and created a resulting structure-property map. Upon mapping the experimental data of amorphous MOFs onto the structure-property map, results showed that regardless of crystallinity, the gas adsorption properties of MOFs showed congruence and consistency amongst one another.
Based on these findings, selected crystalline MOFs with the most similar gas adsorption properties as the collapsed structure from the 12,000 candidates. Then, the team verified that the adsorption properties of these similar MOFs can be successfully transferred to the deformed MOFs across different temperatures and even to different gas molecules (e.g. hydrogen), demonstrating transferability of properties.
These findings allow material property prediction in porous materials such as MOFs without structural information, and the techniques here can be used to better predict and understand optimal materials for various applications including, carbon dioxide capture, gas storage and separations.
This research was conducted in collaboration with Professor Dae-Woon Lim at Kyoto University, Professor Myunghyun Paik at Seoul National University, Professor Minyoung Yoon at Gachon University, and Aadesh Harale at Saudi Arabian Oil Company. The research was published in the Proceedings of the National Academy of Sciences (PNAS) online on 10 July and the co-first authors were Ph. D. candidate WooSeok Jeong and Professor Dae-Woon Lim.
This research was funded by the Saudi Aramco-KAIST CO2 Management Center.
(Figure 1. Trends in structure - material property map and in collapsed structures)
(Figure 2. Transferability between the experimental results of collapsed MOFs and the simulation results of crystalline MOFs)
2017.07.26 View 8544 -
KAIST to hold International Workshop on Flexible Displays
The 2009 KAIST International Workshop on Flexible Displays will take place at the Electrical Engineering Building on June 25, university sources said on Tuesday (June 23).
The workshop organized by the Center for Advanced Flexible Display Convergence (CAFDC) will explore the status and future vision of flexible and transparent plasma displays, which are among the key technologies for the development of the next-generation displays. There will be also discussions about technologies to realize the large-scale flexible and transparent display which is regarded as the display of the future.
Among the speakers are some of the most prominent figures in the field. Gary Eden from University of Illinois, Prof. Kunihide Tachibana from Kyoto University, and Carol Wedding, the president of Imaging Systems Tech., USA and several other well-known professors and engineers will participate in the workshop.
Professor Kyung-Cheol Choi, CAFDC chair, said: "The workshop will provide an excellent opportunity to examine the flexible and transparent plasma display technologies. It will also be a good chance to explore large-scale flexible and transparent displays from various technical viewpoints."
2009.06.24 View 16494