Related papers: Liquid-state structural asymmetry governs species-…
We use the hyper-netted chain approximation of liquid state theory to analyze the evolution with density of the pair correlation function in a model of soft spheres with harmonic repulsion. As observed in recent experiments on jammed soft…
We have employed molecular dynamics simulations based on the TIP4P/2005 water model to investigate the local structural, dynamical, and dielectric properties of the two recently reported body-centered-cubic and face-centered-cubic plastic…
The process of homogeneous crystal nucleation has been considered in a model liquid, where the interparticle interaction is described by a short-range spherical oscillatory potential. Mechanisms of initiating structural ordering in the…
We investigate the connection between the geometry of Favoured Local Structures (FLS) in liquids and the associated liquid and solid properties. We introduce a lattice spin model - the FLS model on a face-centered cubic lattice - where this…
The research herein studies the Langevin dynamics allowing for an exchange of energy between liquid crystals and the thermal environment. This dynamics leads to fluctuation and dissipation behaviors in the motions of liquid crystals, and…
We investigate crystal nucleation in supersaturated colloid suspensions using enhanced molecular dynamics simulations augmented with machine learning techniques. The simulations reveal that crystallization in the model colloidal system…
This study investigates the interfacial tension, fluid mobility, and crystallization behavior of various saline and additive-modified solutions in a microfluidic chip environment, simulating pore-scale processes during CO2 injection. The…
We use numerical simulations and linear stability analysis to study the dynamics of an active liquid crystal film on a substrate in the regime where the passive system would be isotropic. Extensile activity builds up local orientational…
The concept of a supersolid state is paradoxical. It combines the crystallization of a many-body system with dissipationless flow of the atoms it is built of. This quantum phase requires the breaking of two continuous symmetries, the phase…
The growth of crystals confined in porous or cellular materials is ubiquitous in Nature and industry. Confinement affects the formation of biominerals in living organisms, of minerals in the Earth's crust and of salt crystals damaging…
Solid-state transformation is often accompanied by mechanical expansion/compression, due to their volume change and structural evolution at interfaces at the atomic scale. However, these two types of dynamics are usually difficult to…
Brittle topologically close-packed precipitates form in many advanced alloys. Due to their complex structures little is known about their plasticity. Here, we present a strategy to understand and tailor the deformability of these complex…
For the first time, the crystal structure of the Kob-Andersen mixture has been probed by genetic algorithms calculations. The stable structures of the system with different molar fractions of the components have been identified and their…
Semicoherent precipitates govern strength, stability and transformation pathways in structural alloys, yet the kinetic defect process underlying their three-dimensional growth has remained unresolved. Here we show that lath growth is driven…
The primary distinction between solid and liquid phases is mechanical rigidity, with liquids having a disordered atomic structure that allows flow. While melting is a common phase transition, its microscopic mechanisms still remain unclear.…
We discuss how structural disorder and amorphization affects solid-state diffusion, and consider zirconolite as a currently important case study. By performing extensive molecular dynamics simulations, we disentangle the effects of…
Field-induced assembly of colloidal particles into structures of desired configurations is extremely relevant from the viewpoint of producing field-assembled micro-swimmers and reconfigurable smart materials. However, the behaviour of…
Bacterial colonies can form a wide variety of shapes and structures based on ambient and internal conditions. To help understand the mechanisms that determine the structure of and the diversity within these colonies, various numerical…
The morphologies of two-dimensional (2D) crystals, nucleated, grown, and integrated within 2D elastic fluids, for instance in giant vesicle membranes, are dictated by an interplay of mechanics, permeability, and thermal contraction.…
The mechanisms of void growth and coalescence are key contributors to the ductile failure of crystalline materials. At the grain scale, single crystal plastic anisotropy induces large strain localization leading to complex shape evolutions.…