相关论文: Nuclear quantum effects induce superionic proton t…
Owing to their small mass, hydrogen atoms exhibit strong quantum behavior even at room temperature. Including these effects in first principles calculations is challenging, because of the huge computational effort required by conventional…
We analyze the problem of directed quantum transport induced by external exponentially correlated telegraphic noise. In addition to quantum nature of the heat bath, nonlinearity of the periodic system potential brings in quantum…
The main objective of the present study is to investigate the effect of adding nanoparticles at different concentrations and sizes to boiling distilled water on the nucleate pool boiling heat transfer performance. The major studied…
Nanoscale fluid transport is typically pictured in terms of atomic-scale dynamics, as is natural in the real-space framework of molecular simulations. An alternative Fourier-space picture, that involves the collective charge fluctuation…
Interfacial interactions significantly alter the fundamental properties of water confined in mesoporous structures, with crucial implications for geological, physicochemical, and biological processes. Herein, we focused on the effect of…
A systematic theoretical study of thermoelectric effect and temperature-gradient-driven electrokinetic flow of electrolyte solutions in charged nanocapillaries is presented. The study is based on a semianalytical model developed by…
We show using molecular dynamics simulation that spatial confinement of water inside carbon nanotubes (CNT) substantially increases its boiling temperature and that a small temperature growth above the boiling point dramatically raises the…
Hydrogen is the most abundant element in the universe. It is also the lightest and as such the most quantum of the elements, in the sense that quantum tunnelling, quantum delocalisation, and zero-point motion can be important. For practical…
Recent experimental and computational studies have demonstrated that nanoconfinement profoundly alters the phase behavior of water, facilitating complex phase transitions at pressures and temperatures far lower than typically observed in…
Using first-principles molecular dynamics, we study the influence of nuclear quantum effects (NQEs) and nonlocal exchange--correlation density functionals (DFs) near molecular dissociation in liquid hydrogen. NQEs strongly influence…
The results of studies on the properties of ordinary and heavy water subjected to sharp mechanical impacts at acoustic repetition frequency are presented. Experimental evidence for the phenomenon of acoustically induced nuclear processes in…
The influence of spatial confinement on the thermally excited stochastic cation dynamics of the room-temperature ionic liquid 1-N-butylpyridinium bis-((trifluoromethyl)sulfonyl)imide ([BuPy][Tf_2N]) inside porous carbide-derived carbons…
The nanoconfinement of water can result in dramatic differences in its physical and chemical properties compared to bulk water. However, a detailed molecular-level understanding of these properties is still lacking. Vibrational…
Deep Inelastic Neutron Scattering provides a means of directly and accurately measuring the momentum distribution of protons in water, which is determined primarily by the protons ground state wavefunction. We find that in water confined on…
Nanopores made with low dimensional semiconducting materials, such as carbon nanotubes and graphene slit pores, are used in supercapacitors. In theories and simulations of their operation, it is often assumed that such pores screen ion-ion…
The phase behavior of hydrocarbon fluids confined in porous media has been reported to deviate significantly from that in the bulk environment due to the existence of sub-10nm pores. Though experiments and simulations have measured the…
Hydroxide ion transport in anion-exchange membranes fundamentally limits the efficiency of alkaline water electrolysis for green hydrogen production, yet the atomic-scale transport mechanisms remain poorly understood due to the…
Ionic transport in nanopores is a fundamentally and technologically important problem in view of its occurrence in biological processes and its impact on novel DNA sequencing applications. Using microscopic calculations, here we show that…
Alkaline electrolyte solutions are important components in rechargeable batteries and alkaline fuel cells. As the ionic conductivity is thought to be a limiting factor in the performance of these devices, which are often operated at…
Water mediates electrostatic interactions via the orientation of its dipoles around ions, molecules, and interfaces. This induced water polarization consequently influences multiple phenomena. In particular, water polarization modulated by…