Department of Chemical and Biomolecular Engineering
Korea Advanced Institute of Science and Technology

About the Lab

Molecular Simulation Laboratory

■ Carbon Capture and Sequestration 

Carbon capture and sequestration (CCS) is a process in which carbon dioxide is captured before their emission into the atmosphere and buried underground. In our research group, we search for optimal materials that can selectively capture carbon dioxide from point contact sources such as power plant flue gas.

 

■ Methane and Hydrogen Storage

The need for alternative fuel source is greater than ever with decreasing amount of oil.  To this end, we focus on novel porous materials that have large internal surface area that allows significantly large adsorption of methane/hydrogen gas molecules.  Because some of these porous materials are highly tunable, we are interested in develop strategies to design optimal materials in silico (i.e. inside a computer).  

 

 

 

■ Modeling Nanoporous Materials

In practice, it is difficult to correctly model the interactions between guest molecules and framework materials. To accurately model the system, one can in principle conduct thousands of density functional theory (DFT) calculations to obtain the adsorption properties but at a large computational cost. We look for novel solutions in which we can minimize the number of expensive DFT calculations while still retaining a reasonable level of accuracy to screen/characterize new systems.   



■ High-performance Computing Methods for Large-scale Screening/Characterization

Our in-house developed graphics processing units (GPU) code can characterize both adsorption and diffusion properties of porous materials in a very efficient manner that allows large-scale screening of many structures.  We look to continue our effort to add various functionalities to the code to enhance its capability.  On top of that, we search to combine other advancements in computing to our research to solve problems that were previously deemed too difficult. 

 

 

 

 

 

Jihan Kim (김지한)
Assistant Professor


Office Phone: +82-42-350-7311
Fax: +82-42-350-3910
E-mail: jihankim@kaist.ac.kr
Homepage: http://molsim.kaist.ac.kr

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ProfessorJihan Kim

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