Current Research Topics

CO2 separation and conversion to useful chemicals

The rapid rise of the atmospheric concentration of CO2 is impacting the climate in unusual ways. The International Panel on Climate Change (IPCC) estimates the overall carbon emission can be reduced by 80-90% if conventional coal-fired plants are equipped with CO2 capture technology, such as adsorption-based processes. Following the separation process, the captured CO2 must be either geologically sequestered or transformed into high-value chemicals. Our group uses a combination of density functional theory (DFT) calculations, grand canonical Monte Carlo (GCMC), and process-level simulations to investigate the CO2 capture, separation, and conversion using porous materials.

The project is funded by NRF-2016R1D1A1B03934484 (Nov. 2016 - Oct. 2019).

Adsorption-based Hydrocarbon Separations

Energy-efficient separation of straight alkanes (e.g., hexane) and aromatic (e.g., xylene) hydrocarbon isomers are important tasks in petrochemical industry. More than 94% of the transportation energy spent in the U.S. in 2010 is based on gasoline, and hexane isomers are major components of the gasoline, comprising more than 10% by volume. Xylene isomers are mainly derived from catalytic reforming of crude oil. Among the isomers, para-xylene is the most valuable intermediate. Separation of hexane and xylene isomers, however, are challenging because traditional, energy-intensive separation process, such as distillation, is practically impossible due to closely matched vapor pressure between the isomers. Our group uses grand canonical Monte Carlo (GCMC) simulations to investigate new porous materials that can efficiently separate hydrocarbons.

The project is funded by NRF-2016R1D1A1B03934484 (Nov. 2016 - Oct. 2019).

(Open) Computation-Ready, Experimental Metal-organic framework (CoRE MOF) database

Metal-organic frameworks (MOFs) are a class of nanoporous crystalline materials that are synthesized in a building-block approach from inorganic secondary building units (SBUs) and organic linkers. The building-block paradigm to MOF synthesis creates opportunities for the synthesis of virtually unlimited number of nanoporous materials.

MOFs generally have high porosity and large surface area, making them ideal for applications in gas storage and separations, molecular catalysis, and chemical sensing. More recently, researchers are using MOFs in other applications, such as electrochemical energy storage and conversion, controlled drug delivery, and water harvesting in arid environment.

Thousands of the MOFs have been experimentally synthesized already since the discovery of the MOFs in the late 1990s. In practice, synthesizing and testing the large number of MOFs is not feasible, therefore, the high-throughput computational screening of a large database of MOFs can help expedite the experimental efforts.

Our group collaborates with other research groups around the world to collect, curate, and publish experimental MOF crystal information data. For more information, visit the link below.

The project is funded by NRF-2016R1D1A1B03934484 (Nov. 2016 - Oct. 2019).