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The evolution of the liquid-vapour interface of a Lennard-Jones fluid is examined with molecular dynamics simulations using the intrinsic sampling method. Results suggest, in agreement with capillary wave theory, clear damping of the…
We aim to understand how the van der Waals force between neutral adatoms and a graphene layer is modified by uniaxial strain and electron correlation effects. A detailed analysis is presented for three atoms (He, H, and Na) and graphene…
The aim of this article is to justify mathematically, in the two-dimensional periodic setting, a generalization of a two-phase model with pressure dependent viscosity first proposed by A. Lefebvre-Lepot and B. Maury to describe a system in…
We present results of direct numerical simulation of incompressible fluid flow over a thick bed of mobile, spherically-shaped particles. The algorithm is based upon the immersed boundary technique for fluid-solid coupling and uses a…
In this paper we study a stationary double-diffusive natural convection problem in porous media given by a Navier-Stokes/Darcy type system, for describing the velocity and the pressure, coupled to a vector advection-diffusion equation…
The behavior of colloidal particles with a hard core and a soft shell has attracted the attention for researchers in the physical-chemistry interface not only due the large number of applications, but due the unique properties of these…
It is shown that experimentally obtained isotherms of adsorption on solid substrates may be completely reconciled with Lifshitz theory when thermal fluctuations are taken into account. This is achieved within the framework of a…
In this paper we develop a hybrid version of the encounter-based approach to diffusion-mediated absorption at a reactive surface, which takes into account stochastic switching of a diffusing particle's conformational state. For simplicity,…
In this article we calculate the surface phase diagram of a two-dimensional hard-rod fluid confined between two hard lines. In a first stage we study the semi-infinite system consisting of an isotropic fluid in contact with a single hard…
We study ground states of a hybrid system consisting of a polymer and an attractive nanowire by means of computer simulations. Depending on structural and energetic properties of the substrate, we find different adsorbed polymer…
The adsorption and diffusion of F2 molecules on pristine graphene have been studied using first-principles calculations. For the diffusion of F2 from molecular state in gas phase to the dissociative adsorption state on graphene surface, a…
Dynamics simulations of constrained particles can greatly aid in understanding the temporal and spatial evolution of biological processes such as lateral transport along membranes and self-assembly of viruses. Most theoretical efforts in…
We present a theoretical study of the dynamics of H atoms adsorbed on graphene bilayers with Bernal stacking. First, through extensive density functional theory calculations, including van der Waals interactions, we obtain the activation…
Results of recent density functional theory calculations for alkali metal adsorbates on close-packed metal surfaces are discussed. Single adatoms on the (111) surface of Al and Cu are studied with the self-consistent surface Green-function…
Chemical heterogeneity of solid surfaces disrupts the adsorption of surfactants from the bulk liquid. While its presence can hinder the performance of some formulations, bespoke chemical patterning could potentially facilitate controlled…
We propose a theoretical investigation of the physical adsorption of neutral comb-polymers with an adsorbing skeleton and non-adsorbing side-chains on a flat surface. Such polymers are particularly interesting as "dynamic coating" matrices…
The nonlinear response of an adsorbed layer on a periodic substrate to an external force is studied via a two dimensional uniaxial Frenkel-Kontorova model. The nonequlibrium properties of the model are simulated by Brownian molecular…
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…
Onset of vacuum arcing near a metal surface is often associated with nanoscale asperities, which may dynamically appear due to different processes ongoing in the surface and subsurface layers in the presence of high electric fields.…
We present here exact results for a one-dimensional gas, or fluid, of hard-sphere particles with attractive boundaries. The particles, which can exchange with a bulk reservoir, mediate an interaction between the boundaries. A…