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In this work, a theoretical study of phase equilibrium in mixtures of a calamitic nematic liquid crystal and hard spherical nanoparticles is presented. A mean-field thermodynamic model is used, where the interactions are considered to be…
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…
Ultrafast laser pulses spatially shaped as Bessel beams in dielectrics create high aspect ratio plasma channels whose relaxation can lead to the formation of nanochannels. We report a strong enhancement of the nanochannel drilling…
In crystal growth, surfactants are additive molecules used in dilute amount or as dense, permeable layers to control surface morphologies. Here, we investigate the properties of a strikingly different surfactant: a two-dimensional and…
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,…
In this paper, we present energy-stable numerical schemes for a Smectic-A liquid crystal model. This model involve the hydrodynamic velocity-pressure macroscopic variables $({\bf u},p)$ and the microscopic order parameter of Smectic-A…
We extend the phase field crystal model to accommodate exact atomic configurations and vacancies by requiring the order parameter to be non-negative. The resulting theory dictates the number of atoms and describes the motion of each of…
We demonstrate a machine learning-based approach which predicts the properties of crystal structures following relaxation based on the unrelaxed structure. Use of crystal graph singular values reduces the number of features required to…
The most interesting step of condensation is the cluster formation up to the critical size. In a closed system, this is an instationary process, as the vapour is depleted by the emerging liquid phase. This imposes a limitation on direct…
We study an effective model of microscopic facet formation for low temperature three dimensional microscopic Wulff crystals above the droplet condensation threshold. The model we consider is a 2+1 solid on solid surface coupled with high…
Epitaxial growth via chemical vapor deposition is considered to be the most promising way towards synthesizing large area graphene with high quality. However, it remains a big theoretical challenge to reveal growth kinetics with atomically…
Understanding the size- and shape-dependent properties of platinum nanoparticles is critical for enabling the design of nanoparticle-based applications with optimal and potentially tunable functionality. Toward this goal, we evaluated nine…
The self-assembly of polyhedral shells, each constructed from 60 trapezoidal particles, is simulated using molecular dynamics. The spatial organization of the component particles in this shell is similar to the capsomer proteins forming the…
In this work, we use large-scale molecular dynamics simulations coupled to free energy calculations to identify for the first time a limit of stability (spinodal) and a change in the nucleation mechanism in aqueous NaCl solutions. This is a…
Cellular uptake of nanoplastics is instrumental in their environmental accumulation and transfer to humans through the food chain. Despite extensive studies using spherical plastic nanoparticles, the influence of the morphological…
Crystallization is a fundamental process in materials science, providing the primary route for the realization of a wide range of new materials. Crystallization rates are also considered to be useful probes of glass-forming ability. At the…
A study has been performed using a crystal plasticity based finite element method to understand the effect of various stress states and crystal orientations with respect to loading direction for FCC single crystals in both hydrogenated and…
We investigate, by molecular dynamics simulation, the generic features associated with the dynamic compaction of metallic nano-foams at very high strain rates. A universal feature of the dynamic compaction process is revealed as composed of…
A chemotaxis-diffusion-convection coupling system for describing a form of buoyant convection in which the fluid develops convection cells and plume patterns will be investigated numerically in this study. Based on the two-dimensional…
A kinetic theory of homogeneous crystal nucleation in unary droplets is presented taking into account that a crystal nucleus can form not only in the volume-based mode (with all its facets within the droplet) but also in the…