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We investigate the phase behavior of a single-component system in 3 dimensions with spherically-symmetric, pairwise-additive, soft-core interactions with an attractive well at a long distance, a repulsive soft-core shoulder at an…
Explicit molecular dynamics simulations were applied to a pair of amorphous silica nanoparticles in aqueous solution, of diameter 4.4 nm with four different background electrolyte concentrations, to extract the mean force acting between the…
The relaxation dynamics of the contact angle between a viscous liquid and a smooth substrate is studied at the nanoscale. Through atomic force microscopy measurements of polystyrene nanostripes we monitor simultaneously the temporal…
Fundamental solitons pinned to the interface between three semi-infinite one-dimensional nonlinear dynamical chains, coupled at a single site, are investigated. The light propagation in the respective system with the self-attractive on-site…
Almost 20% of the ~ 200 different species detected in the interstellar and circumstellar media present a carbon atom linked to nitrogen by a triple bond. Among these 37 molecules, 30 are nitrile R-CN compounds, the remaining seven belonging…
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…
The impact of confinement on self-assembly of particles interacting with short-range attraction and long-range repulsion (SALR) potential is studied for thermodynamic states corresponding to local ordering of clusters or layers in the bulk.…
Emerging superionic conductors Li3InCl6 (LIC) and Li6PS5Cl (LPSC) are very promising for solid-state electrolytes (SSEs) in all-solid-state lithium batteries (ASSLBs). However, unstable lithium-anode interfaces in LIC and LPSC have been…
Large-scale molecular dynamics simulations are used to simulate a layer of nanoparticles diffusing on the surface of a liquid. Both a low viscosity liquid, represented by Lennard-Jones monomers, and a high viscosity liquid, represented by…
First principles molecular dynamics simulations have been performed for the liquid-vapor interfaces of liquid Li, Mg, Al and Si. We analize the oscillatory ionic and valence electronic density profiles obtained, their wavelengths and the…
We study the interaction between heterogeneously charged surfaces in an electrolyte solution by employing classical Density Functional Theory (cDFT) and Monte Carlo simulations. We observe a consistent behavior between cDFT and Monte Carlo…
When captured by a flat nematic-isotropic interface, colloidal particles can be dragged by it. As a result spatially periodic structures may appear, with the period depending on a particle mass, size, and interface…
The dynamics of thin volatile droplets comprising of binary mixtures deposited on a heated substrate are investigated. Using lubrication theory, we develop a novel one-sided model to predict the spreading and retraction of an evaporating…
We have adapted classical molecular dynamics to study the structural and dynamical properties of amorphous silica surfaces. Concerning the structure, the density profile exhibits oscillations perpendicularly to the surface as observed in…
We present a simple model for an associating liquid in which polymorphism and density anomaly are connected. Our model combines a two dimensional lattice gas with particles interacting through a soft core potential and orientational degrees…
Chemical reactions and biological processes are often governed by the structure and transport dynamics of the interface between two liquid phases. Despite their importance, our microscopic understanding of liquid-liquid interfaces has been…
The structure and dynamics of aqueous solvation of ethanol and ethylene are studied by DFT-based Car-Parrinello molecular dynamics. We did not find an enhancement of the structure of the hydrogen bonded network of hydrating water molecules.…
Solid-state lithium batteries have attracted considerable attention due to their potential to provide improved safety and higher energy density compared with conventional liquid electrolyte batteries. However, the stability of the interface…
Instability of a binary eutectic solidification front to morphological perturbations due to rejection of a ternary impurity leads to the formation of eutectic colonies. Whereas, the instability dynamics and the resultant mi- crostructural…
Battery electrode surfaces are generally coated with electronically insulating solid films of thickness 1-50 nm. Both electrons and Li+ can move at the electrode-surface film interface in response to the voltage, which adds complexity to…