Related papers: Sodium diffusion through amorphous silica surfaces…
The kinetics of dissolution of an amorphous solid is studied using a simple model of a glass that captures with reasonable accuracy the dynamic heterogeneities associated with the relaxation of an amorphous material at low temperatures. The…
The diffusion of active microscopic organisms in complex environments plays an important role in a wide range of biological phenomena from cell colony growth to single organism transport. Here, we investigate theoretically and…
A statistical analysis of the geometries of particle trajectories in the supercooled liquid state is reported. We examine two structurally different fragile glass-forming liquids simulated by molecular dynamics. In both liquids, the…
Bioactive glasses release ions such as sodium when implanted in the human body. However, an excess of the released ions can cause problems related to cytotoxicity. The ion release control is considered one of the primary challenges in…
Past work has shown that ions can pass through a membrane more readily in one direction than the other. We demonstrate here in a model and an experiment that for a mixture of small and large particles such asymmetric diffusion can arise…
Water nanoconfinement is known to occur inside material void spaces, such as 2D confinement between surfaces, 1D confinement inside nanotubes, and variable-dimension confinement inside nanoporous materials. In the present work we…
This review article examines the complex dynamics of thin-film flows of granular suspensions spreading over rigid solid substrates with free air interfaces. Such systems feature an involved coupling of the free-surface dynamics with the…
Generative models show great promise for the inverse design of molecules and inorganic crystals, but remain largely ineffective within more complex structures such as amorphous materials. Here, we present a diffusion model that reliably…
Amorphous silica ($a-SiO_2$) is a widely used inorganic material. Interestingly, the relationship between the local atomic structures of $a-SiO_2$ and their effects on ductility and fracture is seldom explored. Here, we combine large-scale…
Experiments and simulations have established that dynamics in a class of living and abiotic systems that are far from equilibrium exhibit super diffusive behavior at long times, which in some cases (for example evolving tumor) is preceded…
We present a model for diffusion in a molecularly crowded environment. The model consists of random barriers in percolation network. Random walks in the presence of slowly moving barriers show normal diffusion for long times, but anomalous…
Surface rippling has been observed when atoms of $X$ and $A$ are mixed on the $A$ substrate surface. The rippling amplitude has been estimated using hard sphere models. We present a gedanken experiment predicting a penetration of small…
We report on the results of a molecular dynamics simulation study of binodal glassy systems, formed in the process of isochoric rapid quenching from a high-temperature fluid phase. The transition to vitreous state occurs due to concurrent…
The mass (volume and areal densities) versus velocity as well as the size versus velocity distributions of a shock-induced cloud of particles are investigated using large scale molecular dynamics (MD) simulations. A generic 3D tin crystal…
We present a detailed analysis of the ion hopping dynamics and the related nearby oxygen dynamics in a lithium meta silicate glass via molecular dynamics simulation. For this purpose we have developed numerical techniques to identify ion…
In nature, high-speed rain drops often impact and spread on curved surfaces e.g. tree leaves. Although a drop impact on a surface is a traditional topic for industrial applications, drop-impact dynamics on curved surfaces in natural…
Despite great efforts over the past 50 years, the simulation of water still presents significant challenges and open questions. At room temperature and pressure, the collective molecular interactions and dynamics of water molecules may form…
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…
Like many others, silicate solids dissolve when placed in contact with water. In a given aqueous environment, the dissolution rate depends highly on the composition and the structure of the solid, and can span several orders of magnitude.…
In the framework of topological constraint theory, network glasses are classified as flexible, stressed--rigid, or isostatic if the number of atomic constraints is smaller, larger, or equal to the number of atomic degrees of freedom. Here,…