相关论文: Indirect observation of molecular disassociation i…
We employ quantum molecular dynamic simulations to investigate the behavior of benzene under shock conditions. The principal Hugoniot derived from the equation of state is determined. We compare our firs-principles results with available…
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…
The methyl groups in hexamethylbenzene C$_6$(CH$_3$)$_6$ become magnetically ordered at the molecular level below 118 K. This is also near the temperature at which the system structurally transitions from triclinic to a unique near-cubic…
Deuteron-deuteron (DD) fusion reactions can be investigated at extremely low energies due to the relatively low Coulomb barrier that can be further reduced by the surrounding electrons in metallic targets. Recently, instead of an…
H2O is one of the most important substances needed in sustaining life; but yet not much is known about its ground state. Here, a previously unidentified anomaly is identified in the form of a minimum in the imaginary part of the dielectric…
Quantum effects in condensed matter normally only occur at low temperatures. Here we show a large quantum effect in high-pressure liquid hydrogen at thousands of Kelvins. We show that the metallization transition in hydrogen is subject to a…
Density-functional theory calculations are performed to investigate hydrogen transport in the proton conductor BaSnO$_3$. Structural optimizations in the stable and saddle point configurations for transfer and reorientation allow…
Experiments and computer simulations have shown that the melt-ing temperature of solid hydrogen drops with pressure above about 65 GPa, suggesting that a liquid state might exist at low temperatures. It has also been suggested that this low…
We investigate the influence of quantum effects on the dielectric and piezoelectric properties of barium titanate in its (low-temperature) rhombohedral phase, and show the strongly anharmonic character of this system even at low…
Near 20.48K and in the temperature range 60--70K, anomalous behavior of thermodynamic, spectral, plastic, elastic and other properties of solid methane is observed. The anomalies in the vicinity of 20.48K are due to the phase $\alpha-\beta$…
Quantum tunneling reactions play a significant role in chemistry when classical pathways are energetically forbidden, be it in gas phase reactions, surface diffusion, or liquid phase chemistry. In general, such tunneling reactions are…
We calculated reaction rate constants including atom tunneling of the reaction of dihydrogen with the hydroxy radical down to a temperature of 50 K. Instanton theory and canonical variational theory with microcanonical optimized…
Understanding the retention of hydrogen isotopes in liquid metals, such as lithium and tin, is of great importance in designing a liquid plasma-facing component in fusion reactors. However, experimental diffusivity data of hydrogen isotopes…
The paper presents an analysis of mechanical, structural, thermophysical and spectral properties of solid methane in temperature interval $0.5T_{tr} -T_{tr}$ ($T_{tr}$ is the triple point temperature) under equilibrium vapor pressure. It is…
The deuteron yield in Pb+Pb collisions at $\sqrt{s_{NN}} = 2.76$ TeV is consistent with thermal production at a freeze-out temperature of $T = 155$ MeV. The existence of deuterons with binding energy of 2.2 MeV at this temperature was…
Hydrogen exhibits quantum phenomena, such as tunneling in materials. According to theory, the quantum properties of hydrogen change significantly in superconductors due to the emergence of an energy gap on the Fermi surface, which reduces…
We present a detailed low-temperature investigation of the statics and dynamics of the anions and methyl groups in the organic conductors (TMTSF)$_2$PF$_6$ and (TMTSF)$_2$AsF$_6$ (TMTSF : tetramethyl-tetraselenafulvalene). The 4 K neutron…
Dielectric measurements at very low temperature indicate that in a glass with the eutectic composition BaO-Al$_2$O$_3$-SiO$_2$ a phase transition occurs at 5.84 mK. Below that temperature small magnetic fields of the order of 10 $\mu$T…
The molecular dynamics in the ambient-pressure solid phase of (1,1,2)-trichloroethane is studied by means of broadband dielectric spectroscopy and molecular dynamics simulations. The dielectric spectra of polycrystalline samples obtained by…
The low temperature reaction between CN and benzene (C$_6$H$_6$) is of significant interest in the astrochemical community due to the recent detection of benzonitrile, the first aromatic molecule identified in the interstellar medium (ISM)…