相关论文: Quantum Tunneling Could Enable Proton Transfer Rea…
We consider the role of quantum effects in the transfer of hyrogen-like species in enzyme-catalysed reactions. This study is stimulated by claims that the observed magnitude and temperature dependence of kinetic isotope effects imply that…
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…
Any evolving system can change of state via thermal mechanisms (hopping a barrier) or via quantum tunneling. Most of the time, efficient classical mechanisms dominate at high temperatures. This is why an increase of the temperature can…
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…
The nuclear tunneling crossover temperature ($T_c$) of hydrogen transfer reactions in supported molecular-switch architectures can lie close to room temperature. This calls for the inclusion of nuclear quantum effects (NQE) in the…
The quantum motions of hydrogen (H) atoms play an important role in the dynamical properties and functionalities of condensed phase materials as well as biological systems. In this work, based on the transfer matrix method and…
Titan, Saturn's largest moon, has a plethora of organic compounds in the atmosphere and on the surface that interact with each other. Cryominerals such as co-crystals may influence the geologic processes and chemical composition of Titan's…
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 have studied the pressure and temperature dependence of solubility of nitrogen in methane and ethane using vapor-liquid equilibrium simulations of binary mixtures of nitrogen in methane and ethane for a range of pressures between 1.5 atm…
We investigate the quantum heat exchange between a nanojunction and a many-body or electromagnetic environment far from equilibrium. It is shown that the two-temperature energy emission-absorption mechanism gives rise to a giant heat flow…
With the Cassini-Huygens Mission in orbit around Saturn, the large moon Titan, with its reducing atmosphere, rich organic chemistry, and heterogeneous surface, moves into the astrobiological spotlight. Environmental conditions on Titan and…
Organic molecular solids can exhibit rich phase diagrams. In addition to structurally unique phases, translational and rotational degrees of freedom can melt at different state points, giving rise to partially disordered solid phases. The…
We have studied the temperature dependence of the solubility of nitrogen in methane, ethane, and mixtures of methane and ethane using vapor-liquid equilibrium simulations of binary and ternary mixtures of nitrogen, methane and ethane for a…
It is commonly believed that it is unfavourable for adsorbed H atoms on carbonaceous surfaces to form H$_2$ without the help of incident H atoms. Using ring-polymer instanton theory to describe multidimensional tunnelling effects, combined…
An understanding of hydrogen diffusion on metal surfaces is important, not just for its role in heterogeneous catalysis and hydrogen fuel cell technology, but also because it provides model systems where tunneling can be studied under…
I suggest a novel type of nuclear reactions in accreting neutron stars - neutron transfer, which is quantum tunneling of weakly bounded neutron from one nucleus to another. I estimate the rate of this process for fixed nuclei separation and…
Titan is one of the more distinctive bodies in our solar system. In addition to being the largest of Saturn's moons, its thick atmosphere gene-rates interest because of its similarities and differences with Earth [1, 2]. Like Earth, Titan's…
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…
Proton tunneling is believed to be non-local in ice but has never been shown experimentally. Here we measured thermal conductivity of ice under pressure up to 50 GPa and found it to increase with pressure until 20 GPa but decrease at higher…
We study the interaction of atomic and molecular hydrogen with a surface of tholin, a man-made polymer considered to be an analogue of aerosol particles present in Titan's atmosphere, using thermal programmed desorption at low temperatures…