Related papers: Lennard-Jones systems near solid walls: Computing …
The contact angle of a liquid drop on a rigid surface is determined by the classical theory of Young-Laplace. For chemically homogeneous surfaces, this angle is a constant. We study the minimal-energy configurations of liquid drops on rough…
We investigate the solvation of a hard spherical cavity, of radius $R$, immersed in a fluid for which the interparticle forces are short ranged. For thermodynamic states lying close to the liquid binodal, where the chemical potential…
Molecular dynamics simulations of Lennard-Jones systems are performed to study the effects of dissolved gas on liquid-wall and liquid-gas interfaces. Gas enrichment at walls is observed which for hydrophobic walls can exceed more than two…
Free energy of crystal phases is commonly evaluated by thermodynamic integration (TDI) along a reversible path that involves an external potential. A persistent problem in this method is that a significant hysteresis is observed due to…
Employing simplified models in computer simulation is on the one hand often enforced by computer time limitations but on the other hand it offers insights into the molecular properties determining a given physical phenomenon. We employ this…
While fluids near a solid surface are at the core of applications in energy storage/conversion, electrochemistry/electrowetting and adsorption/catalysis, their nanoscale behavior remains only partially deciphered. Beyond conventional…
By means of molecular dynamics simulations, we study the stationary points of the potential energy in a Lennard-Jones liquid, giving a purely geometric characterization of the energy landscape of the system. We find a linear relation…
A free-energy functional that contains both the symmetry conserved and symmetry broken parts of the direct pair correlation function has been used to investigate the freezing of a system of hard spheres into crystalline and amorphous…
The current work employed absolutely smooth surface and lattice structure surface to distinguish the relationship between intrinsic wettability of different combinations of liquid and solid particles and the microscopic interparticle…
Using molecular dynamics computer simulations we investigate the dependence of bulk properties of a Lennard-Jones glass on the cooling rate with which the glass was produced. By studying the clusters formed by the nearest neighbor shells of…
For a film of liquid on a solid surface, the binding potential $g(h)$ gives the free energy as a function of the film thickness $h$ and also the closely related structural disjoining pressure $\Pi = - \partial g / \partial h$. The wetting…
We find an interesting interplay between the range of the attractive part of the interaction potential and the extent of metastability (as measured by supersaturation) in gas-liquid nucleation. We explore and exploit this interplay to…
We study the energy-landscape network of Lennard-Jones clusters as a model of a glass forming system. We find the stable basins and the first order saddles connecting them, and identify them with the network nodes and links, respectively.…
We investigate the coarse-graining of host-guest systems under the perspective of the local distribution of pore occupancies, along with the physical meaning and actual computability of the coarse-interaction terms. We show that the widely…
Largely due to its role in nucleation and crystal-growth, the free energy of the crystal-melt interfacial free energy is an object of considerable interest across a number of scientific disciplines, especially in the materials-, colloid-…
We introduce a novel approach to simulate the interaction between fluids and thin elastic solids without any penetration. Our approach is centered around an optimization system augmented with barriers, which aims to find a configuration…
We study the adhesive contact between elastic solids with randomly rough, self affine fractal surfaces. We present molecular dynamics (MD) simulation results for the interfacial stress distribution and the wall-wall separation. We compare…
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…
Simulating soft matter systems such as the cytoskeleton can enable deep understanding of experimentally observed phenomena. One challenge of modeling such systems is realistic description of the steric repulsion between nearby polymers.…
Structural and thermodynamic properties of ionic fluids are related to those of a simpler ``mimic'' system with short ranged intermolecular interactions in a spatially varying effective field by use of Local Molecular Field (LMF) theory,…