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Molecular cooling is essential for studying the formation of sub-structure of dissipative dark-matter halos that may host compact objects such as black holes. Here, we analyze the reaction rates relevant for the formation, dissociation, and…
We use molecular simulation to study the structural and dynamic properties of glassy nanoclusters formed both through the direct condensation of the vapor below the glass transition temperature, without the presence of a substrate, and…
Ice-templating is a well-established processing route for porous ceramics. Because of the structure/properties relationships, it is essential to better understand and control the solidification microstructures. Ice-templating is based on…
A phase eld approach is developed to model wetting and heterogeneous crystal nucleation of an undercooled pure liquid in contact with a sharp wall. We discuss various choices for the boundary condition at the wall and determine the…
The temperature evolution of icosahedral medium-range order formed by interpenetrating icosahedra in CuZr metallic glass-forming liquids was investigated via molecular dynamics simulations. Scaling analysis based on percolation theory was…
Curable hydrogels have tunable properties that make them well-suited for applications in drug delivery, cell therapies, and 3D bioprinting. Advances in microfluidic droplet generation enable rapid fabrication of polymer-filled droplets.…
Recent progress has been made in the numerical modelling of neutral microgel particles with a realistic, disordered structure. In this work we extend this approach to the case of co-polymerised microgels where a thermoresponsive polymer is…
Nucleation in small volumes of water has garnered renewed interest due to the relevance of pore condensation and freezing under conditions of low partial pressures of water, such as in the upper troposphere. Molecular simulations can in…
Motivated by old experiments on colloidal suspensions, we report molecular dynamics simulations of assemblies of hard spheres, addressing crystallization and glass formation. The simulations cover wide ranges of polydispersity s (standard…
There exists a variety of theories of the glass transition and many more numerical models. But because the models need built-in complexity to prevent crystallization, comparisons with theory can be difficult. We study the dynamics of a…
It has been recently shown that one can understand the Prigogine-Defay ratio at the glass transition in terms of freezing into one of the many inherent states of the undercooled liquid. In the present paper, the treatment is extended to the…
Previous studies have suggested a conundrum in the relaxation dynamics of polydisperse supercooled liquids. It has been shown that in two dimensions, the relative relaxation times of particles of different sizes become more similar as the…
The effect of cooling on the brittleness of glasses in general, and bulk metallic glasses (BMGs) in particular, is usually studied with continuously varying cooling rates; slower cooling rates lead to stiffer, harder, and more brittle…
We implement molecular dynamics simulations in canonical ensemble to study the effect of confinement on a $2d$ crystal of point particles interacting with an inverse power law potential proportional to $r^{-12}$ in a narrow channel. This…
The usefulness of glasses, and particularly of metallic glasses, in technological applications is often limited by their toughness, which is defined as the area under the stress vs. strain curve before plastic yielding. Recently toughness…
In experimental systems, colloidal particles are virtually always at least somewhat polydisperse, which can have profound effects on their ability to crystallize. Unfortunately, accurately predicting the effects of polydispersity on phase…
Crucial to gaining control over crystallisation in multicomponent materials or accurately modelling rheological behaviour of magma flows is to understand the mechanisms by which crystal nuclei form. The microscopic nature of such nuclei,…
Melting kinetics of polycrystalline materials is analyzed on the basis of a new model which explicitly couples homogeneous and heterogeneous melting mechanisms. The distinct feature of this approach lies in its ability to evaluate not only…
The dynamical arrest of gels is the consequence of a well defined structural phase transition, leading to the formation of a spanning cluster of bonded particles. The dynamical glass transition, instead, is not accompanied by any clear…
Formation mechanism of speed-dependent ice bandings in freezing colloidal suspensions, of significance in frost heaving and materials science, remains a mystery. With quantitative experiments, we propose a possible mechanism of…