Attachment and Detachment of Oil Droplets on Solid Surfaces: Insights from Molecular Simulations.

The behavior of oil droplets at solid surfaces is a key aspect of oil production and environmental protection. In this paper, the mechanisms of attachment and detachment of oil aggregates are studied via molecular dynamics simulations. The influence of oil-surface interactions on the shape and structure of adsorbed clusters is discussed.

Molecular Dynamics Simulations of Different Nanoparticles at Substrates.

We report the results of large-scale molecular dynamics simulations of adsorption nanoparticles on solid surfaces. The particles were modeled as stiff aggregates of spherical segments. Three types of particles were studied: rods, rectangles, and triangles built of the same number of segments.

Special Issue "Third Edition: Advances in Molecular Simulation".

Molecular simulation is one of the fastest growing fields in science [...

Amphiphilic Janus Particles Confined in Symmetrical and Janus-Like Slits.

We use Monte Carlo simulations to investigate the behavior of Janus spheres composed of attractive and repulsive parts confined between two parallel solid surfaces. The slits with identical and competing walls are studied. The adsorption isotherms of Janus particles are determined, and the impact of the density in the pore on the morphology is discussed in detail.

Janus Ligand-Tethered Nanoparticles at Liquid-Liquid Interfaces.

We investigate the structural properties of Janus ligand-tethered nanoparticles at liquid-liquid interfaces using coarse-grained molecular dynamics simulations. The effect of interactions between different chains and liquids is discussed. We consider the Janus particles with symmetrical interactions with the liquids which correspond to supplementary wettability and particles with uncorrelated interactions.