Neon isotope separation in porous γ-Al2O3 at cryogenic temperatures: molecular dynamics insights into pore size and temperature effects

ZH Liu and JY Chen and BL Zhou, JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY, 334, 5069-5077 (2025).

DOI: 10.1007/s10967-025-10222-y

This study systematically investigates the separation performance of porous y-Al-2 O-3 for neon isotopes (Ne-20/Ne-22) under cryogenic conditions through molecular dynamics (MD) simulations. By constructing y-Al-2 O-3 models with varying pore sizes (4.5-15 angstrom) and performing MD simulations, the critical effects of pore size and temperature on separation factors are revealed. The results demonstrate that y-Al-2 O-3 with sub-6 angstrom pore size exhibits remarkable isotopic sieving capability under a fixed pore volume of 0.6 cm(3)/g. Specifically, the 4.5 angstrom pore-sized material achieves a separation factor of 1.333 at 30 K, indicating preferential kinetic selectivity for Ne-20. Reduced temperatures significantly enhance separation performance, provided that the pore size is sub-10 angstrom. The diffusion coefficient's dependence on both temperature and pore diameter follows the Knudsen diffusion mechanism. This research establishes that microporous y-Al-2 O-3 enables effective neon isotope separation through combined molecular sieving and kinetic discrimination effects, offering theoretical foundations for developing advanced neon isotope-selective materials.

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