相关论文: Isotope quantum effects in the metallization trans…
Recent studies of neutral gas-phase reactions characterized by barriers show that certain complex forming processes involving light atoms are enhanced by quantum mechanical tunneling at low temperature. Here, we performed kinetic…
Hydrogen diffusion on metals exhibits rich quantum behavior, which is not yet fully understood. Using simulations, we show that many hydrogen diffusion barriers can be categorized into those with "parabolic-tops" and those with…
Even at room temperature, quantum mechanics plays a major role in determining the quantitative behaviour of light nuclei, changing significantly the values of physical properties such as the heat capacity. However, other observables appear…
We present an accurate study of the static-nucleus electronic energy band gap of solid molecular hydrogen at high pressure. The excitonic and quasiparticle gaps of the $C2/c$, $Pc$, $Pbcn$, and $P6_3/m$ structures at pressures of 250, 300,…
Light and heavy water show similar anomalies in thermodynamic and dynamic properties, with a consistent trend of anomalies occurring at higher temperature in heavy water. Viscosity also increases faster upon cooling in heavy water, causing…
We study the isotope effect on the temperature of the proton order/disorder phase transition between ice XI and ice Ih, using the quasiharmonic approximation combined with \textit{ab initio} density functional theory calculations. We show…
Transition of molecular hydrogen to atomic ionized state with increase of temperature and pressure poses still unresolved problems for experimental methods and theory. Here we analyze the dynamics of this transition and show its…
Hydrogen is the most abundant element in the universe, and its properties under conditions of high temperature and pressure are crucial to understand the interior of of large gaseous planets and other astrophysical bodies. At ultra high…
The extremely low temperatures have limited the availability and accuracy of experimental thermophysical property measurements for cryogens, particularly transport properties. Traditional scaling techniques such as corresponding states…
Using first principle approaches, we investigate the effects of isotope substitution on the inelastic features in the hydrogen molecular junction. We observe thatlocal heating and inelastic current have significant isotope-substitution…
Quantum mechanical tunneling of atoms is increasingly found to play an important role in many chemical transformations. Experimentally, atom-tunneling can be indirectly detected by temperature-independent rate constants at low temperature…
Hydrogen bonds play a pivotal role in chemistry, biology, and condensed-matter physics, where quantum tunnelling can strongly influence structure and dynamics. Isotope substitution (H $\rightarrow$ D) provides a sensitive probe of such…
Water shows anomalous properties that are enhanced upon supercooling. The unusual behavior is observed in both H$_2$O and D$_2$O, however with different temperature dependences for the two isotopes. It is often noted that comparing the…
We investigate the quantum-mechanical localization of protonated and deterated isotopes in the symmetric low-barrier hydrogen-bonds of potassium dihydrogen phosphate (KDP) crystals in the paraelectric phase. The spatial density…
Hydrogen at high temperature and pressure undergoes a phase transition from a liquid molecular phase to a conductive atomic state, or liquid metallic hydrogen, sometimes referred to as the plasma phase transition (PPT). The PPT phase line…
Supercooled water is expected to exhibit a liquid--liquid phase transition between low- and high-density liquid states, possibly terminating in a liquid--liquid critical point in the experimentally difficult no man's land. Because the…
The electrical resistivity of liquid hydrogen has been measured at the high dynamic pressures, densities and temperatures that can be achieved with a reverberating shock wave. The resulting data are most naturally interpreted in terms of a…
The storage of hydrogen (H$_2$) is of economic and ecological relevance, because it could potentially replace petroleum-based fuels. However, H$_2$ storage at mild condition remains one of the bottlenecks for its widespread usage. In order…
We present an accurate computational study of the electronic structure and lattice dynamics of solid molecular hydrogen at high pressure. The band-gap energies of the $C2/c$, $Pc$, and $P6_3/m$ structures at pressures of 250, 300, and 350…
Quantum proton tunneling (QPT) in the two representative multi-electron/-proton transfer electrode processes, i.e. hydrogen evolution reaction (HER) and oxygen reduction reaction (ORR), was investigated by using polycrystalline platinum…