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Molecular Mechanism of Gas Diffusion in Ice-Ih

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Title
Molecular Mechanism of Gas Diffusion in Ice-Ih
Other Titles
Ice-Ih에서 가스 확산의 분자적 기전
Authors
Yi, Yoo Soo
Han, Yeongcheol
Kwon, Kideok D.
Lee, Sung Keun
Hur, Soon Do
Subject
ChemistryGeochemistry & Geophysics
Keywords
ice corenoble gasesgas diffusion mechanisminterstitial mechanismpaleorecord smoothingdensity functional theory
Issue Date
2021-11-18
Citation
Yi, Yoo Soo, et al. 2021. "Molecular Mechanism of Gas Diffusion in Ice-Ih". ACS EARTH AND SPACE CHEMISTRY, 5(11): 1-31.
Abstract
Atmospheric gases trapped in polar ice have been used to reconstruct polar and global climate changes, providing better time resolution when less diffused. Experiments have shown that gas diffusion in ice is negligible on a laboratory time scale, but its cumulative impact on old glacial ice (>1M yr remains unclear. Here, we employ density functional theory calculations to investigate the diffusion mechanism of gases trapped in ice-Ih from the atomistic level. The results suggest that the diffusion energy barrier between interstitial sites is primarily dependent on the atomic size and charge distribution of hopping gases. The diffusion of noble gases (He, Ne, Ar, Kr, and Xe) primarily occurs via the interstitial mechanism, consistent with previous results of classical molecular dynamics simulations. In contrast, the precisely determined diffusion paths and energy barriers for CO2, O-2, and N-2 suggest that these molecular gases prefer to hop along the hexagonal channel also via the interstitial mechanism, and the bond-breaking mechanism proposed previously to explain the diffusion of those molecular gases as fast as Ne may be unnecessary.
URI
https://repository.kopri.re.kr/handle/201206/13628
DOI
http://dx.doi.org/10.1021/acsearthspacechem.1c00308
Type
Article
Station
해당사항없음
Indexed
SCIE
Appears in Collections  
2021-2021, Investigating anthropogenic and natural characteristics of atmosphere-ice sheet exchanges using the international deep ice coring network (21-21) / Kang, Jung-Ho (PE21100)
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