77Kにおける水素物理吸着モデリングのための古典密度汎関数法の比較検討
This study evaluates classical density functional methods for describing quantum dispersion effects in physisorbed hydrogen at 77K. Two approaches were compared: the open ring approximation (ORA) developed by Broukhno et al. and the Feynman-Hibbs (FH) semiclassical approximation. Both methods employed a standard classical density functional to represent hydrogen molecule-molecule interactions. Benchmarking was performed using the three-dimensional quantum harmonic oscillator system and a graphitic slit pore adsorption model. Results were assessed against path-integral Monte Carlo simulations and exact analytical solutions. Neither approach proved fully adequate; however, at 77K the ORA-based method generally outperformed the FH-based method owing to a fortuitous cancellation of errors within the density functionals employed. The FH approach would become superior if more accurate excess functionals were incorporated.
The delivery route is not clearly identifiable from this paper. For hydrogen intake, inhalation is the most efficient route; inhalation, however, carries explosion risk (empirical LFL of 10%; high-concentration devices are not recommended).
See also:
https://h2-papers.org/en/papers/18352153