相关论文: Molecular Dynamics Simulation of Coherent Interfac…
The dynamical behavior of a harmonic chain in a spatially periodic potential (Frenkel-Kontorova model, discrete sine-Gordon equation) under the influence of an external force and a velocity proportional damping is investigated. We do this…
A better understanding of interfacial mechanisms is needed to improve the performances of electrochemical devices. Yet, simulating an electrode surface at fixed electrolyte composition remains a challenge. Here we apply a finite electric…
The primitive model describes ions by point charges with an additional hard-core interaction. In classical density-functional theory the mean-field electrostatic contribution can be obtained from the first order of a functional perturbation…
When an ensemble of particles interact hydrodynamically, they generically display large-scale transient structures such as swirls in sedimenting particles [1], or colloidal strings in sheared suspensions [2]. Understanding these…
Interfaces play a crucial role in energy transport at the nanoscale. However, direct experimental observations of interfacial thermal conductance across molecular junctions have remained challenging due to the high spatiotemporal resolution…
Understanding how electrolyte solutions behave out of thermal equilibrium is a long-standing endeavor in many areas of chemistry and biology. Although mean-field theories are widely used to model the dynamics of electrolytes, it is also…
Synthesizing distinct phases and controlling the crystalline defects in them are key concepts in materials and process design. These approaches are usually described by decoupled theories, with the former resting on equilibrium…
The motion of interfaces is an essential feature of microstructure evolution in crystalline materials. While atomic-scale descriptions provide mechanistic clarity, continuum descriptions are important for understanding microstructural…
The thermodynamics of the lattice model of intercalation of ions in crystals is considered in the mean field approximation. Pseudospin formalism is used for the description of interaction of electrons with ions and the possibility of…
The defect induced interfacial states are created in an atomically thin two-dimensional molybdenum disulfide channel by underlying a narrow pattern of a graphene layer in a field effect transistor. Nondestructive method for the generation…
We investigate the diffusiophoresis of a non-polarizable droplet laden with soluble ionic surfactant, for which the surface charge arises from adsorption of surfactant at the fluid-fluid interface. Unlike previous studies that assume either…
We study the transport properties of dilute electrolyte solutions on the basis of the fluctuating hydrodynamic equation, which is a set of nonlinear Langevin equations for the ion densities and flow velocity. The nonlinearity of the…
We study the mobility of a charged colloidal particle in a constant homogeneous electric field by means of computer simulations. The simulation method combines a lattice Boltzmann scheme for the fluid with standard Langevin dynamics for the…
Anion exchange membranes are used in alkaline fuel cells and offer a promising alternative to the more expensive proton exchange membrane fuel cells. However, hydroxide ion conductivity in anion exchange membranes is low, and the quest for…
The problems of high linear conductivity in an electric field, as well as nonlinear conductivity, are considered for plasma-like systems. First, we recall several observations of nonlinear fast charge transport in dusty plasma, molecular…
In this letter we analyze the effects of an externally applied electric field on thermal fluctuations for a fluid containing charged species. We show in particular that the fluctuating Poisson-Nernst-Planck equations for charged…
A theoretical platform is developed for active elastic-wave sensing of (stationary and advancing) fractures along bi-material interfaces in layered composites. Damaged contact surfaces are characterized by a heterogeneous distribution of…
A previously developed multi-ion, two-stream Flux-Corrected Transport (FCT) hydrodynamic model for plasmasphere refilling has been extended to incorporate self-consistent electron temperature evolution. The past assumption of a constant…
Transport of molecules across membrane channels is investigated theoretically using exactly solvable one-dimensional discrete-state stochastic models. An interaction between molecules and membrane pores is modeled via a set of binding sites…
We map molecular dynamics simulations of fluid-fluid interfaces onto mesoscale continuum theories for partially miscible fluids. Unlike most previous work, we examine not only the interface order parameter and density profiles, but also the…