This work applies the molecular dynamics simulation method to study a Lennard-Jones liquid thin film suspended in the vapor and to explore the film thickness effect on its stability. For the accurate estimation of local pressure distributions in the film, an improved method is proposed and used. Simulation results indicate that profiles of the local surface tension distribution vary widely with...

Interactions of molecules at metal surfaces can result in energy exchange with the electrons of the metal. This complicates theoretical strategies designed to simulate surface reactivity, most of which today are based on the Born–Oppenheimer approximation. One widely applied electronically nonadiabatic theory designed to make the leap beyond the Born–Oppenheimer approximation is ‘‘molecular dyn...

The reorientation dynamics of interfacial water molecules was recently shown to change non-monotonically next to surfaces of increasing hydrophilicity, with slower dynamics next to strongly hydrophobic (apolar) and very hydrophilic surfaces, and faster dynamics next to surfaces of intermediate hydrophilicities. Through a combination of molecular dynamics simulations and analytic modeling, we pr...

Using our newly developed explicit three-body (E3B) water model, we simulate the surface of liquid water. We find that the timescale for hydrogen-bond switching dynamics at the surface is about three times slower than that in the bulk. In contrast, with this model rotational dynamics are slightly faster at the surface than in the bulk. We consider vibrational two-dimensional (2D) sum-frequency ...

An algorithm is presented for the exact solution of the evolution of the density matrix of a mixed quantum-classical system in terms of an ensemble of surface hopping trajectories. The system comprises a quantum subsystem coupled to a classical bath whose evolution is governed by a mixed quantum-classical Liouville equation. The integral solution of the evolution equation is formulated in terms...

How the diffusive dynamics of colloidal spheres changes in the vicinity of a particle-coated surface is of importance for industrial challenges such as fouling and sedimentation as well as for fundamental studies into confinement effects. We addressed this question by studying colloidal dynamics in a partially coated surface layer, using video microscopy. Particle mean squared displacement (MSD...

§0. Introduction. Let X denote a compact complex surface, and let f be a (biholomorphic) automorphism of X . The regular part of the dynamics of f occurs on the Fatou set F(f) ⊂ X , where the forward iterates are equicontinuous. As in [BS, U], we call a Fatou component U ⊂ F(f) a rotation domain of rank d if f |U generates a (real torus) T-action on U . In dimension 1, rotation domains correspo...

We study the dynamical exponent z for the directed percolation depinning (DPD) class of models for surface roughening in the presence of quenched disorder. We argue that z for d 1 1 dimensions is equal to the exponent dmin characterizing the shortest path between two sites in an isotropic percolation cluster in d dimensions. To test the argument, we perform simulations and calculate z for DPD, ...

We present a multi-scale model to study the attachment of spherical particles with a rigid core, coated with binding ligands and suspended in the surrounding, quiescent fluid medium. This class of fluid-immersed adhesion is widespread in many natural and engineering settings, particularly in microbial surface adhesion. Our theory highlights how the micro-scale binding kinetics of these ligands,...

New interlayer intermolecular potential model was proposed and it represented “ABAB” staking of graphite. Hydrogen atom sputtering on graphite surface was investigated usingmolecular dynamics simulation. In the initial short time period, maintaining the flat structure of graphenes, hydrogen atoms brought about the difference interaction process in each incident energy. The first graphene often ...