Understanding and controlling the motion of the contact line is of critical importance for surface science studies as well as many industrial engineering applications. In this work, we elucidate the molecular origin of contact line stick-slip motion during the evaporation of liquid droplets on flexible nano-pillared surfaces using molecular dynamics simulations. We demonstrate that the evaporat...

This study assesses the capability of Surface Quasi-Geostrophy (SQG) to reconstruct three-dimensional (3D) dynamics in four critical areas Arctic Ocean: Nordic, Barents, East Siberian, and Beaufort Seas. We first upper ocean from TOPAZ4 reanalysis sea surface height (SSH), buoyancy (SSB), velocities (SSV) validate results with geostrophic total velocities. The reconstruction using SSH fields is...

We perform time- and angle-resolved photoemission spectroscopy of a prototypical topological insulator (TI) Bi(2)Se(3) to study the ultrafast dynamics of surface and bulk electrons after photoexcitation. By analyzing the evolution of surface states and bulk band spectra, we obtain their electronic temperature and chemical potential relaxation dynamics separately. These dynamics reveal strong ph...

We review the young field of ab initio molecular dynamics applied to molecule-surface reactions. The techniques of ab initio molecular dynamics include methods that use an analytic potential energy function fit to ab initio data and those that are fully ab initio. In this review, we focus on the insights provided by ab initio-based molecular dynamics that are currently unavailable from experime...

In this paper we consider a layer of incompressible viscous fluid lying above a flat periodic surface in a uniform gravitational field. The upper boundary of the fluid is free and evolves in time. We assume that a mass of surfactants resides on the free surface and evolves in time with the fluid. The surfactants dynamics couple to the fluid dynamics by adjusting the surface tension coefficient ...

We report six-dimensional quantum dynamical calculations of dissociative adsorption and associative desorption of the system H2/Pd(100) using an ab initio potential energy surface. We focus on rotational effects in the steering mechanism, which is responsible for the initial decrease of the sticking probability with kinetic energy. In addition, steric effects are briefly discussed. Typeset usin...

Using molecular dynamics (MD) simulations, a new approach based on the behavior of pressurized water out of a nanopore (1.3-2.7 nm) in a flat plate is developed to calculate the relationship between the water surface curvature and the pressure difference across water surface. It is found that the water surface curvature is inversely proportional to the pressure difference across surface at nano...

Molecular dynamics simulations show that gold clusters with about 600-3000 atoms crystallize into a Mackay icosahedron upon cooling from the liquid. A detailed surface analysis shows that the facets on the surface of the Mackay icosahedral gold clusters soften but do not premelt below the bulk melting temperature. This softening is found to be due to the increasing mobility of vertex and edge a...

To enable the study of hydrocarbon reactions catalyzed by nickel surfaces and particles using reactive molecular dynamics on thousands of atoms as a function of temperature and pressure, we have developed the ReaxFF reactive force field to describe adsorption, decomposition, reformation and desorption of hydrocarbons as they interact with the nickel surface. The ReaxFF parameters were determine...

We study the dynamics of thermally excited capillary waves (CW) at molecular scales, using molecular dynamics simulations of simple liquid slabs. The analysis is based on the Fourier modes of the liquid surface, constructed via the intrinsic sampling method (Chacón and Tarazona 2003 Phys. Rev. Lett. 91 166103). We obtain the time autocorrelation of the Fourier modes to get the frequency and dam...