Related papers: Towards construction of microscopic model for smar…
We develop a classical density functional for water which combines the White Bear fundamental-measure theory (FMT) functional for the hard sphere fluid with attractive interactions based on the Statistical Associating Fluid Theory…
We study active surface wetting using a minimal model of bacteria that takes into account the intrinsic motility diversity of living matter. A mixture of "fast" and "slow" self-propelled Brownian particles is considered in the presence of a…
A density functional study of the structure of a layer formed by chain molecules pinned to a solid surface is presented. The chains are modeled as freely joined spheres. Segments and all components interact via Lennard-Jones (12-6)…
Hydrophobic interactions are central to biological self-assembly and soft matter organization, yet their microscopic origins remain debated. A key hallmark is the strengthening of attraction between hydrophobic solutes with increasing…
The coalescence of droplets plays a crucial role in nature and modern technology. Various experimental and theoretical studies explored droplet dynamics in 3D and on 2D solid or liquid substrates. In this paper, we demonstrate the…
The dynamics of dry active matter have implications for a diverse collection of biological phenomena spanning a range of length and time scales, such as animal flocking, cell tissue dynamics, and swarming of inserts and bacteria. Uniting…
Through Monte Carlo simulations and the Associating Lattice Gas Model, the phases of a two-dimensional fluid under hydrophilic confinement are evaluated. The model, in its unconfined version, reproduces the anomalous behavior of water…
The motion of three-phase contact lines is one of the most relevant research topics of micro- and nano-fluidics. According to many hydrodynamic and molecular models, the dynamics of contact lines is assumed overdamped and dominated by…
We present a study of the spreading of liquid droplets on a solid substrate at very small scales. We focus on the regime where effective wetting energy (binding potential) and surface tension effects significantly influence steady and…
Many objects of nanoscopic dimensions involve fluid-tethered chain interfaces. These systems are of interest for basic science and for several applications, in particular for design of nanodevices for specific purposes. We review recent…
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…
By Monte Carlo simulations of a soft ellipsoid model for liquid crystals, we study whether a layer of grafted liquid-crystalline chain molecules can induce tilt in a nematic fluid. The chains are fairly short (four monomers) and made of the…
We propose a sharp-interface model for solid-state dewetting of thin films with wetting potential, where the wetting effect is incorporated through a thickness-dependent surface energy. The model is governed by surface diffusion together…
Molecular adsorption on surfaces plays a central role in catalysis, corrosion, desalination, and many other processes of relevance to industry and the natural world. Few adsorption systems are more ubiquitous or of more widespread…
The dynamic properties of a model transient network have been studied by dynamic light scattering. The network is formed by microemulsion droplets linked by telechelic polymers (modified hydrophilic polymers with two grafted hydrophobic…
We use a microscopic density functional theory based on Wertheim's first order thermodynamic perturbation theory to study wetting behavior of athermal mixtures of colloids and excluded-volume polymers. In opposition to the wetting behavior…
Using the Deep Potential methodology, we construct a model that reproduces accurately the potential energy surface of the SCAN approximation of density functional theory for water, from low temperature and pressure to about 2400 K and 50…
A simple application of classical density functional theory is derived and applied to a system of polymers grafted to a plane. The system is assumed to have symmetry in directions parallel to the grafting plane hence it being a…
We present a theoretical model for the evolution of mixture concentrations in a micro-pervaporation device, similar to those recently presented experimentally. The described device makes use of the pervaporation of water through a thin PDMS…
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…