Molecular Mechanisms of Gas-Ice Interfacial Transport: Size- and Charge-Dependent Fractionation during Bubble Close-off.

ABSTRACT: Gas-ice interfacial transport phenomena are essential across diverse cryogenic environments, ranging from gas fractionation in polar glaciers to the preservation of cosmogenic noble gases on icy celestial bodies. Bubble close-off in polar glaciers is a compelling example of the complex gas-ice interactions that challenge the interpretation of paleoclimate records preserved in ice cores. While previous studies have provided valuable insights, the molecular mechanisms governing fractionation, especially those involving both geometric and electronic characteristics, remain incompletely understood. Here, using density functional theory (DFT) calculations, we determine effective permeation energy barriers (E _P) for noble gases (He, Ne, Ar, Kr, and Xe) and molecular gases (N

SUBMITTER: Yi YS 

PROVIDER: S-EPMC12631676 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature