相关论文: Nuclear quantum effects induce superionic proton t…
The small sub-barrier tunneling probability of nuclear processes can be dramatically enhanced by collision with incident charged particles. Semiclassical methods of theory of complex trajectories have been applied to nuclear tunneling, and…
We discuss quantum effects in the diffusion process which is used to describe the shape evolution from the touching configuration of fusing two nuclei to a compound nucleus. Applying the theory with quantum effects to the case where the…
As the dimensions of a conductor approach the nano-scale, quantum effects will begin to dominate its behavior. This entails the exciting possibility of controlling the conductance of a device by direct manipulation of the electron wave…
Conventional heat carrier liquids have demonstrated remarkable enhancement in heat and mass transfer when nanoparticles were suspended in them. These liquid-nanoparticle suspensions are now known as Nanofluids. However the relationship…
Nanofluids are suspensions of nanoscale particles (such as metals and their oxides) in base fluids (such as water, oil, or alcohol), which can significantly enhance the heat transfer performance of the base fluid. However, when nanofluids…
Superconductivity of a micron-sized hydride sample measured between metal probes under extreme pressure could be considered as a macroscopic quantum tunnelling phenomenon through metal-hydride-metal. The energy barrier height of hydride is…
In systems with reduced dimensions quantum fluctuations have a strong influence on the electronic conduction, even at very low temperature. In superconductors this is especially interesting, since the coherent state of the superconducting…
We employ classical and ring polymer molecular dynamics simulations to study the effect of nuclear quantum fluctuations on the structure and the water exchange dynamics of aqueous solutions of lithium and fluoride ions. While we obtain…
The integration of the coupling effects of intrinsic wettability and surface charge in a nanochannel can cause non-intuitive behavior in the electrokinetic energy conversion processes. We demonstrate that in a nanofluidic device the energy…
Path-integral molecular dynamics simulations based on density functional theory employing exchange-correlation density functionals capable of treating nonlocal van der Waals (vdW) interactions self-consistently provide a remarkably accurate…
In this article we investigate through molecular dynamics simulations the diffusion behavior of the TIP4P/2005 water when confined in pristine and deformed carbon nanotubes (armchair and zigzag). To analyze different diffusive mechanisms,…
Based on quantum-mechanical path-integral molecular dynamics simulations the impact of nuclear quantum effects on the vibrational and hydrogen bond dynamics in liquid water is investigated. The instantaneous fluctuations in the frequencies…
The physics potential of high intensity conventional beams is explored. We consider a low energy super beam which could be produced by a proposed new accelerator at CERN, the Super Proton Linac. Water Cherenkov and liquid oil scintillator…
The proximity effect (PE) between superconductor and confined electrons can induce the effective pairing phenomena of electrons in nanowire or quantum dot (QD). Through interpreting the PE as an exchange of virtually quasi-excitation in a…
The ability to trap and to manipulate individual atoms is at the heart of current implementations of quantum simulations, quantum computing, and long-distance quantum communication. Controlling the motion of larger particles opens up yet…
Using molecular dynamics simulations, we show that, when subject to a periodic external electric field, a nanopore in ionic solution acts as a capacitor with memory (memcapacitor) at various frequencies and strengths of the electric field.…
Porous graphene has high mechanical strength and atomic layer thickness, which make it a promising material for material separation and biomolecule sensing. Electrostatic interactions between charges in aqueous solution are a kind of strong…
Over the past decades, atomistic simulations of chemical, biological and materials systems have become increasingly precise and predictive thanks to the development of accurate and efficient techniques that describe the quantum mechanical…
Path-integral ab initio molecular dynamics (PI-AIMD) calculations have been employed to probe the nature of chloride ion solvation in aqueous solution. Nuclear quantum effects (NQEs) are shown to weaken hydrogen bonding between the chloride…
Water molecules adsorbed on inorganic substrates play an important role in several technological applications. In the presence of light atoms in adsorbates, nuclear quantum effects (NQE) influence properties of these systems. In this work,…