2016 年 31 巻 1 号 p. 32-38
Abstract We introduce the fundamentals of molecular simulations for a quantum fluid like hydrogen at low temperatures, and quantum molecular sieving of hydrogen isotope at 77 K. We show that the so-called isotope effects come not only from the difference in the diffusion coefficient but also from the difference in intermolecular interaction due to quantum effects. We also describe the problems and foresight about the molecular simulations for the quantum systems in nanospaces.