Related papers: Microscopically-resolved simulations prove the exi…
We investigate the self-assembly of amphiphilic nanocubes under rest and shear using molecular dynamics (MD) simulations and kinetic Monte Carlo (KMC) calculations. These particles combine both interaction and shape anisotropy, making them…
We present a simple one-dimensional model with molecular interactions favouring the formation of clusters with a defined optimal size. Increasing the density, at low temperature, the system goes from a nearly-ideal gas of independent…
Explicit simulations of fluid mixtures of highly size-dispersed particles are constrained by numerical challenges associated with identifying pair-interaction neighbors. Recent algorithmic developments have ameliorated these difficulties to…
An analytical description of polymer melts and their mixtures as liquids of interacting soft colloidal particles is obtained from liquid-state theory. The derived center-of-mass pair correlation functions with no adjustable parameters…
We study numerically the crystallization of a hard-sphere mixture with 8\% polydispersity. Although often used as a model glass former, for small system sizes we observe crystallization in molecular dynamics simulations. This opens the…
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,…
Process of relaxation of Lennard-Jones cluster with an intrinsic pore was investigated by molecular dynamics method for different phase states of an initial cluster. Strong dependence of pore relaxation character on the initial cluster…
We have performed Smoothed Particle Magneto-Hydrodynamics (SPMHD) calculations of colliding clouds to investigate the formation of massive stellar clusters, adopting a timestep criterion to prevent large divergence errors. We find that…
Soft matter systems are common in nature and make up nearly all the essential components necessary for life, from cells to the organelles within those cells. The ability of these soft materials to deform is crucial for the proper…
Colloidal crystals with a diamond and pyrochlore structure display wide photonic band gaps at low refractive index contrasts. However, these low-coordinated and open structures are notoriously difficult to self-assemble from colloids…
Motivated by recent experiments on colloidal systems with competing attractive and repulsive interactions, we simulate a two-dimensional system of colloids with competing interactions that can undergo fragmentation. In the absence of any…
In this paper we show that 1-electron properties such as Compton profiles and structure factors of crystals can be asymptotically retrieved through cluster-based calculations, followed by an appropriate partition of the 1-electron reduced…
Numerical simulations of clusters of galaxies provide a unique way to follow the dynamics of these systems. The models reveal many characteristics of the merging process of subclusters: shock structure and strength, temperature distribution…
Recent simulation work has successfully captured the formation of the star clusters that have been observed in merging galaxies. These studies, however, tend to focus on studying extreme starbursts, such as the Antennae galaxies. We aim to…
Recent observations indicate that the progenitors of globular clusters (GCs) at high redshifts had high average stellar surface densities above $10^5\, \mathrm{M}_\odot\, \mathrm{pc}^{-2}$. The internal structure and kinematics of the…
We use numerical simulations to study the crystallization of monodisperse systems of hard aspherical particles. We find that particle shape and crystallizability can be easily related to each other when particles are characterized in terms…
Molecular simulations of a nematic liquid crystal confined in cylinder geometry with homeotropic anchoring have been carried out. The core structure of a disclination line defect of strength +1 has been examined, and comparison made with…
Particle simulations confined by sharp walls usually develop an oscillatory density profile. For some applications, most notably soft matter liquids, this behavior is often unrealistic and one expects a monotonic density climb instead. To…
Polymers with both soluble and insoluble blocks typically self-assemble into micelles, aggregates of a finite number of polymers where the soluble blocks shield the insoluble ones from contact with the solvent. Upon increasing…
A cluster consisting of many atoms or molecules may be considered, in some circustances, to be a single large molecule with a well defined polarizability. Once the polarizability of such a cluster is known, one can evaluate certain…