低温パラ水素における量子局所性と平衡特性：マルチスケールシミュレーション研究
Parahydrogen, the spin-zero singlet form of molecular hydrogen, exists as a fluid between approximately 14 and 25 K. Classical simulation approaches produce unphysical solidification at these temperatures, making quantum mechanical treatment necessary. This study applied the classical-quantum adaptive resolution scheme (AdResS) to examine how far quantum delocalization effects extend spatially within the bulk fluid. A spherical quantum region of variable size was embedded in a classically described surrounding medium with quantum-derived effective potentials, connected via open thermodynamic boundaries. Pair distribution functions were computed for several quantum region sizes. The findings indicate that, across the 14–25 K temperature range, the quantum structural characteristics of parahydrogen are spatially local, meaning that an explicit quantum description of the entire bulk is not required to capture accurate equilibrium properties.
Using the AdResS adaptive resolution method, a quantum-treated spherical region was coupled to a classically described bulk via open boundaries; pair distribution functions computed at varying quantum region sizes demonstrated that quantum delocalization effects in parahydrogen are spatially local at 14–25 K.
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/22320719