No abstract

Differences in properties such as phase-transition temperature and transport coefficients among liquids of different isotopic compositions, hydrogen, deuterium, and tritium, should originate from their differently pronounced nuclear quantum effects (NQEs) rather than from any subtle difference in the electronic interaction potentials. Accurate and efficient determination of structural and dynamical isotopic effects in the quantum liquids still remains as one of the challenging problems in condensed-phase physics. With a recently developed nonempirical real-time molecular dynamics method which describes nonspherical molecules with the NQEs, we computationally realized and investigated dynamical and quantum isotopic effects of not only traditionally studied isotopes, hydrogen, and deuterium but also a lesser known radioisotope, tritium, in broad thermodynamic conditions from normal liquid to weakly and strongly cooled liquids, which have been hindered by rapid crystallization in spite of numerous experimental attempts at supercooling. Reproducing the previously reported experimental isotope dependence on the bond length and vibrational frequencies of hydrogen, deuterium, and tritium liquids, we further demonstrate that distinctive isotope effects appear in their intermolecular and intramolecular structure and dynamics not only at lower temperature but also at higher temperature, which none has so far been able to obtain quantitative results for realistic systems. Rationalization of their physical origins and the obtained physical insights will help future experimental searching and monitoring intermolecular and intramolecular dynamics and structures of these isotopes not only in normal liquid but also in supercooled liquid.

No abstract

Achieving a direct nonequilibrium simulation for hydrogen systems has been quite challenging because nuclear quantum effects (NQEs) have to be taken into account. We directly simulated nonequilibrium hydrogen molecules under a temperature gradient with the recently developed nonempirical molecular dynamics method, which describes nonspherical hydrogen molecules with the NQEs. We found dynamical ordering purely induced by heat flux, which should be distinguished from static ordering like orientational alignment, as decelerated translational motions and enhanced intensity of H-H vibrational power spectra despite the little structural ordering. This dynamical ordering, which was enhanced with stronger heat flux while independent of system size, can be regarded as self-solidification of hydrogen molecules for their efficient heat conduction.

Three-dimensional nonlinear evolution equations of an electrostatic ion wave in the short wave region in a magnetized plasma are derived by means of the reductive perturbation method. It is shown that, in some cases, the evolution equations reduce to the Davey–Stewartson 1 equations, which are known to admit solutions with localized structure in higher dimension. It is also shown that there is a possibility of collapse of localized structure in the case of wave propagation parallel to a magnetic field.