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Kwak, Sang Kyu
Kyu’s MolSim Lab @ UNIST
Research Interests
  • Molecular modeling and simulation, statistical thermodynamics, molecular physics

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Exploration of Gate-Opening and Breathing Phenomena in a Tailored Flexible Metal-Organic Framework

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Title
Exploration of Gate-Opening and Breathing Phenomena in a Tailored Flexible Metal-Organic Framework
Author
Hyun, Sung-minLee, Jae HwaJung, Gwan YeongKim, Yun KyeongKim, Tae KyungJeoung, SungeunKwak, Sang KyuMoon, DohyunMoon, Hoi Ri
Keywords
POROUS COORDINATION-POLYMER; GAS-ADSORPTION; SINGLE-CRYSTAL; CARBON-DIOXIDE; CO2 ADSORPTION; SELECTIVE ADSORPTION; GUEST MOLECULES; MIL-53; TRANSFORMATION; SIMULATIONS
Issue Date
201601
Publisher
AMER CHEMICAL SOC
Citation
INORGANIC CHEMISTRY, v.55, no.4, pp.1920 - 1925
Abstract
Flexible metal–organic frameworks (MOFs) show the structural transition phenomena, gate opening and breathing, upon the input of external stimuli. These phenomena have significant implications in their adsorptive applications. In this work, we demonstrate the direct capture of these gate-opening and breathing phenomena, triggered by CO2 molecules, in a well-designed flexible MOF composed of rotational sites and molecular gates. Combining X-ray single crystallographic data of a flexible MOF during gate opening/closing and breathing with in situ X-ray powder diffraction results uncovered the origin of this flexibility. Furthermore, computational studies revealed the specific sites required to open these gates by interaction with CO2 molecules.
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DOI
http://dx.doi.org/10.1021/acs.inorgchem.5b02874
ISSN
0020-1669
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SNS_Journal Papers
ECHE_Journal Papers

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