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This paper investigates faceting mechanisms induced by electromigration in the regime where atomic steps are transparent. For this purpose we study several vicinal orientations by means of in-situ (optical diffraction, electronic…
Using a Monte Carlo method on a lattice model of a vicinal surface with short-range step-step attraction, we show that, at low temperature and near equilibrium, there is an inhibition of the motion of macro-steps. This inhibition leads to a…
Recent experiments have demonstrated that the glass transition temperature of thin polymer films can be shifted as compared to the same polymer in the bulk, the amplitude and the sign of this effect depending on the interaction between the…
We studied the step dynamics during crystal sublimation and growth in the limit of fast surface diffusion and slow kinetics of atom attachment-detachment at the steps. For this limit we formulate a model free of the quasi-static…
A potential strategy for controlling stratification in a drying suspension of bidisperse particles is studied using molecular dynamics simulations. When the suspension is maintained at a constant temperature during fast drying, it can…
The influence of temperature on interfacial fluid slip, as measured by molecular-dynamics simulations of a Couette flow comprising a Lennard-Jones fluid and rigid crystalline walls, is examined as a function of the fluid-solid interaction…
The aim of the present work is to investigate the influence of the realistic model parameters for particle interactions, specifically the spring stiffness coefficient for the tangential force between particles on the energy equipartition in…
We report the observation of a premelting transition at chemically sharp solid-liquid interfaces using molecular-dynamics simulations. The transition is observed in the solid-Al/liquid-Pb system and involves the formation of a liquid…
Adsorption of surfactants to fluid interfaces occurs in daily-life and technological contexts like dish washing and oil spill remediation. The surfactant surface coverage $\Gamma$ governs interface characteristics like tension $\gamma$,…
The reentrant layering transitions found in rare gas adsorption on solid substrates have conflictually been explained either in terms of preroughening (PR), or of top layer melting-solidification phenomena. We obtain adsorption isotherms of…
A microscopic density functional theory is used to investigate the adsorption of short chains on attractive solid surfaces. We analyze the structure of the adsorbed fluid and investigate how the wetting transition changes with the change of…
We study analytically the equilibrium and near-equilibrium properties of a model of surfaces relaxing via linear surface diffusion and subject to a lattice potential. We employ the variational mean field formalism introduced by Saito for…
Studies in atomic-scale modeling of surface phase equilibria often focus on temperatures near zero Kelvin due to the challenges in calculating the free energy of surfaces at finite temperatures. The Bayesian-inference-based nested sampling…
We study the formation and evolution of a convective layer when a stably-stratified fluid with a composition gradient is cooled from above. We perform a series of 2D simulations using the Bousinessq approximation with Prandtl number ranging…
Based on the thermodynamic variation to the free energy functional, we propose a sharp-interface model for simulating solid-state dewetting of thin films on rigid curved substrates in two dimensions. This model describes the interface…
Dynamics of adsorption and desorption of (4S)-N on amorphous solid water are analyzed using molecular dynamics simulations. The underlying potential energy surface was provided by machine-learned interatomic potentials. Binding energies…
We show that, at high densities, fully variational solutions of solid-like type can be obtained from a density functional formalism originally designed for liquid 4He. Motivated by this finding, we propose an extension of the method that…
The dynamics of a folded protein is studied in water and glycerol at a series of temperatures below and above their respective dynamical transition. The system is modeled in two distinct states whereby the protein is decoupled from the bulk…
We investigated the behavior of H$_2$, main constituent of the gas phase in dense clouds, after collision with amorphous solid water (ASW) surfaces, one of the most abundant chemical species of interstellar ices. We developed a general…
In this paper we calculate the transfer coefficients for evaporation and condensation of mixtures. We use the continuous profiles of various thermodynamic quantities through the interface, obtained in our previous works using the square…