Related papers: Compositional fluctuations and polymorph selection…
We perform Dynamic Monte Carlo simulations to investigate the equilibrium dynamics of hard colloidal cuboids in oblate and prolate nematic liquid crystals. In particular, we characterise the particles' diffusion along the nematic director…
We simulate structure in the vicinity of different size nanovoids using a new variant of the Molecular Statics, wherein atomic structure in the vicinity of nanovoids and the parameters that define the displacements of atoms placed in…
The nucleation of quasicrystals remains a fundamental puzzle, primarily due to the absence of a periodic translational template. Here, we demonstrate that phasons - hidden degrees of freedom unique to quasiperiodic order - drive diverse…
Fluids cooled to the liquid-vapor critical point develop system-spanning fluctuations in density that transform their visual appearance. Despite the rich phenomenology of this critical point, there is not currently an explanation of the…
The origin of cube recrystallization texture in medium to high stacking-fault energy fcc metals has been debated for almost 70 years. Despite numerous experimental and simulation studies, many issues regarding the nucleation and growth of…
Recent findings suggest that shell protein distribution and morphology of bacterial microcompartments regulate the chemical fluxes facilitating reactions which dictate their biological function. We explore how the morphology and component…
With numerical simulations of the mW model of water, we investigate the energetic stability of crystalline clusters for both Ice I (cubic and hexagonal ice) and for the metastable Ice 0 phase as a function of the cluster size. Under a large…
We investigate the ordering properties of vertically-vibrated monolayers of granular cylinders in a circular container at high packing fraction. In line with previous works by other groups, we identify liquid-crystalline ordering behaviour…
Solid solutions occur when multiple chemical species share sites of a common crystal lattice. Although the single site occupation is random, chemical interaction preferences bias the occupation probabilities of neighboring sites, and this…
Multicomponent gel systems have garnered much interest due to their compelling mechanical properties in the past decade. Yet, some mechanisms associated with multicomponent gels, such as sequential gelation, have been explored primarily in…
Coarse-graining atomic displacements in a solid produces both local affine strains and "non-affine" fluctuations. Here we study the equilibrium dynamics of these coarse grained quantities to obtain space-time dependent correlation…
Using a coarse molecular-dynamics (CMD) approach with an appropriate choice of coarse variable (order parameter), we map the underlying effective free-energy landscape for the melting of a crystalline solid. Implementation of this approach…
The nucleation of crystals from the liquid melt is often characterized by a competition between different crystalline structures or polymorphs, and can result in nuclei with heterogeneous compositions. These mixed-phase nuclei can display…
We use theory and first-principles calculations to explore mechanisms for control of the translational and point group symmetries of crystals in ultrafast optical experiments. We focus in particular on mechanisms that exploit anharmonic…
The ability to design synthesis processes that are out of equilibrium has opened the possibility of creating nanomaterials with remarkable physico-chemical properties, choosing from a much richer palette of possible atomic architectures…
Classical Molecular Dynamics (MD) simulations are employed as a tool to investigate structural properties of ice crystals under several temperature and pressure conditions. All ice crystal phases are analyzed by means of a computational…
We here discuss the results of 3d MonteCarlo simulations of a minimal lattice model for gelling systems. We focus on the dynamics, investigated by means of the time autocorrelation function of the density fluctuations and the particle mean…
Increasing the number of particles in a system often leads to qualitative changes in its properties, such as breaking of symmetries and the appearance of phase transitions. This renders a macroscopic system fundamentally different from its…
We study elastic properties of solid Yukawa systems. Elastic moduli and effective shear modulus of body-centered cubic (bcc) and face-centered cubic (fcc) lattices are obtained from electrostatic energies of deformed crystals. For the bcc…
The optimization of properties of perovskite oxides has drawn interest on account of their diverse areas of application. In this work, the hierarchical clustering technique is used to reduce the multi-collinearity among selected features…