Related papers: Topological Control on Silicates Dissolution Kinet…
We present a numerical study of the structural correlations associated to gas adsorption/desorption in silica aerogels in order to provide a theoretical interpretation of scattering experiments. Following our earlier work, we use a…
We show that unconstrained asymmetric dissolving solids floating in a fluid can move rectilinearly as a result of attached density currents which occur along their inclined surfaces. Solids in the form of boats composed of centimeter-scale…
The kinetics of dislocation reactions, such as dislocation multiplication, controls the plastic deformation in crystals beyond their elastic limit, therefore critical mechanisms in a number of applications in materials science. We present a…
We use numerical simulation to examine the possibility of a reversible liquid-liquid transition in supercooled water and related systems. In particular, for two atomistic models of water, we have computed free energies as functions of…
The phenomenon of salt creeping along a free surface remains only partially understood, particularly with respect to its dynamics. In this work, combining a theoretical model with controlled experiments, we identify three distinct kinetic…
We investigate the morphology and energetics of a self-associating model cationic surfactant in water using coarse-grained molecular dynamics simulations. We develop an algorithm to track micelles contours and quantify various…
Despite the widespread use of zeolites in chemical industry, their formation process is not fully understood due to the complex and heterogeneous structure of traditional synthesis media. Hydrated silicate ionic liquids (HSILs) have been…
Suspension of particles in a fluid solvent are ubiquitous in nature, for example, water mixed with sugar or bacteria self-propelling through mucus. Particles create local flow perturbations that can modify drastically the effective…
A structural order parameter for disordered configurations is defined, based, not on local topologies, but on the degree of local restraint imposed on each atom. This restraint parameter provides a clear distinction between a strong liquid…
Relations between the thermodynamics and dynamics of supercooled liquids approaching a glass transition have been proposed over many years. The potential energy surface of model liquids has been increasingly studied since it provides a…
Thermodynamics tells us to expect underwater contact between two hydrophobic surfaces to result in stronger adhesion compared to two hydrophilic surfaces. However, presence of water changes not only energetics, but also the dynamic process…
We monitor the transformation of a liquid into an amorphous solid in simulations of a glass forming liquid by measuring the variation of a structural order parameter with either changing temperature or potential energy to establish the…
Thermodynamics and kinetics are thought to be linked in glass transitions. The quantitative predictions of -relaxation activation barriers provided by the theory of glasses based on random first order transitions are compared with…
A phase-field approach to the dynamics of liquid-solid interfaces that evolve due to precipitation and/or dissolution is presented. For the purpose of illustration and comparison with other methods, phase field simulations were carried out…
Segregation at surfaces of metal-covalent binary liquids is often non-classical and in extreme cases such as AuSi, the surface crystallizes above the melting point. In this study, we employ atomic-scale computational frameworks to study the…
Solvation of ions is ubiquitous on our planet. Solvated ions have a profound effect on the behavior of ionic solutions, which is crucial in nature and technology. Experimentally, ions have been classified into "structure makers" or…
Via large-scale molecular dynamics simulations, we observe the melting of a topological glass of stiff ring polymers by incorporating flexible ring polymers, along an isobaric path. As more flexible ring polymers are introduced, cluster…
Under the condition of partial surface wettability, thin liquid films can be destabilized by small perturbations and rupture into droplets. As successfully predicted by the thin film equation (TFE), the rupture dynamics are dictated by the…
The spontaneous emergence of collective flows is a generic property of active fluids and often leads to chaotic flow patterns characterised by swirls, jets, and topological disclinations in their orientation field. However, the ability to…
The coalescence of droplets plays a crucial role in nature and modern technology. Various experimental and theoretical studies explored droplet dynamics in 3D and on 2D solid or liquid substrates. In this paper, we demonstrate the…