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Different computational techniques in combination with molecular dynamics computer simulation are used to to determine the wall-liquid and the wall-crystal interfacial free energies of a modified Lennard-Jones (LJ) system in contact with a…
In this paper we analyze a two-dimensional discrete model of nearest-neighbour Lennard-Jones interactions under the microscopical constraint that points on a lattice triangle maintain their order. This can be understood as a microscopical…
We use density functional theory to investigate adsorption of liquid mixtures on solid surfaces modified with end-grafted chains. The chains are modelled as freely joined spheres. The fluid molecules are spherical. All spherical species…
A novel mechanical approach is developed to explore by means of atom-scale simulation the concept of line tension at a solid-liquid-vapor contact line as well as its dependence on temperature, confinement, and solid/fluid interactions. More…
A method is proposed to compute the interfacial free energy of a Lennard-Jones system in contact with a structured wall by molecular dynamics simulation. Both the bulk liquid and bulk face-centered-cubic crystal phase along the (111)…
The phase behavior of fluids near weakly attractive substrates is studied by computer simulations of the coexistence curve of a Lennard-Jones (LJ) fluid confined in a slitlike pore. The temperature dependence of the density profiles of the…
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…
Simulations are used to determine the effect of inertia on athermal shear of a two-dimensional binary Lennard-Jones glass. In the quasistatic limit, shear occurs through a series of rapid avalanches. The distribution of avalanches is…
One of the long standing challenges in molecular simulation is the description of interfaces. On the molecular length scale, finite size effects significantly influence the properties of the interface such as its interfacial tension, which…
Test area deformations are used to analyse vapour-liquid interfaces of Lennard-Jones particles by molecular dynamics simulation. For planar vapour-liquid interfaces the change in free energy is captured by the average of the corresponding…
Solvent-mediated interactions emerge from complex mechanisms that depend on the solute structure, its wetting properties and the nature of the liquid. While numerous studies have focused on the two first influences, here, we compare results…
We have developed a new and general theory of nonuniform fluids that naturally incorporates molecular scale information into the classical van der Waals theory of slowly varying interfaces. Here the theory is applied to the liquid-vapor…
The behavior of energy polydisperse $2d$ Lennard-Jones fluid (in thin-film geometry) is studied subjected to linear flow field using molecular dynamics simulations. By considering neutral and selective substrates we systematically explore…
We study the fluid inclusion of both Lennard-Jones particles and particles with competing interaction ranges --short range attractive and long range repulsive (SALR)-- in a disordered porous medium constructed as a controlled pore glass in…
The effective interaction between two planar walls immersed in a fluid is investigated by use of Density Functional Theory in the super-critical region of the phase diagram. A hard core Yukawa model of fluid is studied with special…
Vapor-liquid menisci of the truncated and shifted Lennard-Jones fluid between parallel planar walls are investigated by molecular dynamics simulation. Thereby, the characteristic energy of the unlike dispersive interaction between fluid…
Soft materials including elastomers and gels are pervasive in biological systems and technological applications. Whereas it is known that intrinsic fracture energies of soft materials are relatively low, how the intrinsic fracture energy…
It is established that liquid metals exhibit surface layering at the liquid-vapor interface, while dielectric simple systems, like those interacting through Lennard-Jones potentials, show a monotonic decay from the liquid density to that of…
In this paper, using an unified approach, estimates are given of the magnitude of the surface tension of water for planar and curved interfaces in the pairwase interaction approximation based on the Lennard-Jones potential. It is shown that…
The interplay between the structure and dynamics of partially confined Lennard Jones (LJ) fluids, deep into the supercritical phase, is studied over a wide range of densities in the context of the Frenkel line (FL), which separates rigid…