相关论文: Direct calculation of the ionic mobility in superi…

Specific molecular interactions underlie unexpected and useful phenomena in nanofluidic systems, but require descriptions that go beyond traditional macroscopic hydrodynamics. In this letter, we demonstrate how equilibrium molecular…

A new one-dimensional fluid model for ions in weakly-ionized plasma is proposed. The model differs from the existing ones in two aspects. First, a more accurate approximation of the collision terms in the fluid equations is suggested. For…

We introduce a simple and efficient model to describe the potential energy surface of lithium diffusing in a solid-state ionic conductor. First, we assume that the Li atoms are fully ionized and we neglect the weak dependence of the…

Ion transport, often described by the Poisson--Nernst--Planck (PNP) equations, is ubiquitous in electrochemical devices and many biological processes of significance. In this work, we develop conservative, positivity-preserving, energy…

While fluids near a solid surface are at the core of applications in energy storage/conversion, electrochemistry/electrowetting and adsorption/catalysis, their nanoscale behavior remains only partially deciphered. Beyond conventional…

We study the electron transport through the quantum dot coupled to the normal metal and BCS-like superconductor (N - QD - S) in the presence of the Kondo effect and Andreev scattering. The system is described by the single impurity Anderson…

We have performed molecular dynamics simulations to study the effect of an external electric field on a macroion in the solution of multivalent Z:1 salt. To obtain plausible hydrodynamics of the medium, we explicitly make the simulation of…

We describe a method and its implementation for calculating electronic structure and electron transport without approximating the structure using periodic super-cells. This effectively removes spurious periodic images and interference…

Accurate calculation of the ion-ion recombination rate coefficient has been of long-standing interest, as it controls the ion concentration in gas phase systems and in aerosols. We describe the development of a hybrid continuum-molecular…

Drag of electrons of 1D ballistic nanowire by a nearby 1D beam of ions is considered. We assume that the ion beam is represented by an ensemble of heavy ions of the same velocity $\bf V$. The ratio of the drag current to primary current…

Molecules of bisthiolterthiophene have been adsorbed on the two facing gold electrodes of a mechanically controllable break junction in order to form metal-molecule(s)-metal junctions. Current-voltage (I-V) characteristics have been…

Diamond detectors are attractive for operation in harsh radiation environments because they combine radiation tolerance, fast signal formation, and low leakage current. Realistic detector-response simulations require an accurate description…

Ion transport through charged nanopores is commonly interpreted in terms of electrical double layer structure, leading to the expectation of cation-selective conduction in negatively charged pores. This picture can break down for…

Transport properties of degenerate relativistic electrons along quantizing magnetic fields in neutron star crusts are considered. A kinetic equation is derived for the spin polarization density matrix of electrons. Its solution does not…

We propose a novel approach to nonequilibrium real-time dynamics of quantum impurities models coupled to biased non-interacting leads, such as those relevant to quantum transport in nanoscale molecular devices. The method is based on a…

Application of the nonadiabatic molecular dynamics (NAMD) approach is severely limited to studying carrier dynamics in the momentum space, since a supercell is required to sample the phonon excitation and electron-phonon (e-ph) interaction…

We review a dynamical approach to non-equilibrium MD (D-NEMD). We show how, using a proper simulation setup, is possible to treat interesting cases in which the initial condition is a stationary non-equilibrium state produced by a suitable…

In this paper, equilibrium molecular dynamics simulations were performed on Au-SAM (self-assembly monolayer)-Au junctions. The SAM consisted of alkanedithiol molecules. The out-of-plane (z-direction) thermal conductance and in-plane (x- and…

Accurate description of nonadiabatic dynamics of molecules at metal surfaces involving electron transfer has been a longstanding challenge for theory. Here, we tackle this problem by first constructing high-dimensional neural network…

We present ab-initio transport calculations for molecular junctions that include graphene as a protecting layer between a single molecule and gold electrodes. This vertical setup has recently gained significant interest in experiment for…