Related papers: A Monte Carlo simulation study on the wetting beha…
The objective of this work is to develop and validate a numerical model to study wetting during the impact of millimeter-size drops on a flat, smooth, solid substrate under isothermal or non-isothermal conditions. A finite-element modeling…
We study the low temperature properties of a single layer of parahydrogen adsorbed on graphene, by means of Quantum Monte Carlo simulations. The computed phase diagram is very similar to that of helium on the same substrate, featuring…
Adsorption of para-Hydrogen on the surface of graphite pre-plated with a single layer of atomic krypton is studied thoretically by means of Path Integral Ground State Monte Carlo simulations. We compute energetics and density profiles of…
For one-component fluids, we predict a pre-dewetting phase transition between a thin and thick low-density layer in liquid on a wall repelling the fluid. This is the case of a hydrophobic wall for water. A pre-dewetting line starts from the…
Propylene carbonate (PC) wets graphite with a contact angle of 31 deg at ambient conditions. Molecular dynamics simulations agree with this contact angle after 40% reduction of the strength of graphite-C atom Lennard-Jones interactions with…
In this communication we demonstrate the existence of a first-order prewetting transition of a supracritical model polymer solution adjacent to an attractive surface. The model fluid we use mimics (qualitatively) an aqueous polyethylene…
The objective of this work is to investigate the coupling of fluid dynamics, heat transfer and mass transfer during the impact and evaporation of droplets on a heated solid substrate. A laser-based thermoreflectance method is used to…
Molecular dynamics simulations are carried out to explore the dynamical crossover phenomenon in strongly confined and mildly supercooled water in graphene oxide nanopores. In contrast to studies where confinement is used to study the…
Water at solid surfaces is key for many processes ranging from biological signal transduction to membrane separation and renewable energy conversion. However, under realistic conditions, which often include environmental and surface charge…
These are lecture notes of a course that I gave to people doing research for their Ph.D. thesis in theoretical chemistry or spectroscopy. The course was given on December 9-13, 2002, in Han-sur-Lesse, Belgium. The lecture notes start with…
The structure of the double-layer formed at the surface of carbon electrodes is governed by the interactions between the electrode and the electrolyte species. However, carbon is notoriously difficult to simulate accurately, even with…
The wetting and filling properties of a fluid adsorbed on a solid grooved substrate are studied by means of a microscopic density functional theory. The grooved substrates are modelled using a solid slab, interacting with the fluid…
The phase diagram at zero temperature of $^4$He adsorbed on an helium incommensurate triangular solid on top of a single graphene sheet has been obtained using the diffusion Monte Carlo method. We have found that, in accordance with…
We have carried out extensive equilibrium molecular dynamics (MD) simulations to study the structure and the interfacial properties in the liquid-vapor (LV) phase coexistence of partially miscible binary Lennard-Jones (LJ) mixtures. By…
A two-dimensional fluid of hard spheres each having a spin $\pm 1$ and interacting via short-range Ising-like interaction is studied near the second order phase transition from the paramagnetic gas to the ferromagnetic gas phase. Monte…
By the Wolff's cluster Monte Carlo simulations and numerical minimization within a mean field approach, we study the low temperature phase diagram of water, adopting a cell model that reproduces the known properties of water in its fluid…
We study the behavior of hydrated graphite oxide (GO) at high temperatures using thermally accelerated molecular dynamics simulations based on ab initio density functional theory. Our results suggest that GO, a viable candidate for water…
We have studied the wetting transition of Ar adsorbed on solid CO2 by means of high-precision adsorption isotherms measured with a quartz microbalance. We observe triple-point wetting. At variance with many theoretical studies based on a…
Understanding how water wets graphene is critical for predicting and controlling its behaviour in nanofluidic, sensing, and energy applications. A key measure of wetting is the contact angle made by a liquid droplet against the surface, yet…
We analyze and compare the structural, dynamical, and electronic properties of liquid water next to prototypical metals including Pt, graphite, and graphene. Our results are built on Born-Oppenheimer molecular dynamics (BOMD) generated…