Related papers: Ordering at Solid-Liquid Interfaces Between Dissim…
We use numerical simulation to investigate and analyze the way that rigid disks and spheres arrange themselves when compressed next to incommensurate substrates. For disks, a movable set is pressed into a jammed state against an ordered…
We examine the ordering behavior of hard plate-like particle in a very narrow slit-like pore using the Parsons-Lee density functional theory and the restricted orientation approximation. We observe that the plates are orientationally…
The spreading of a pure, volatile liquid on a wettable substrate has been studied in extensive detail. Here we show that the addition of a miscible, non-volatile liquid can strongly alter the contact line dynamics and the final liquid…
We present in this paper a computational approach based on molecular dynamics simulations and graph theory to characterize the structure of liquid water considering not only the local structural arrangement within the first (or second)…
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…
We report the presence of a correlation between the bulk and interfacial properties of electrostatic coacervate complexes. Complexes were obtained by co-assembly between cationic-neutral diblocks and oppositely charged surfactant micelles…
X-ray and electron diffraction measurements on the metal-insulator (M-I) transition compound PrRu$_4$P$_{12}$ have revealed the emergence of a periodic ordering of charge density around the Pr atoms. It is found that the ordering is…
To comprehend the complexities of the ice-water interface, we perform a study that attempts to correlate the altered dynamics of water to its perturbed structure at, and due to, the interface. The deviation from bulk values of structural…
We study smectic-liquid-crystal order in a cell with a heterogeneous substrate imposing surface random positional and orientational pinnings. Proposing a minimal random elastic model, we demonstrate that, for a thick cell, the smectic state…
Solid materials are commonly classified as crystalline or amorphous based on the presence or absence of long-range order.Metal-organic frameworks (MOFs), like other solids,also display markedly different properties and functions in these…
Biological membranes are host to proteins and molecules which may form domain-like structures resulting in spatially-varying material properties. Vesicles with such heterogeneous membranes can exhibit intricate shapes at equilibrium and…
Molecular building blocks interacting at the nanoscale organize spontaneously into stable mono- layers that display intriguing long-range ordering motifs on the surface of atomic substrates. The patterning process, if appropriately…
First-principles density functional calculations reveal that aluminum can form planar chains in zigzag and ladder structures. The most stable one has equilateral triangular geometry with four nearest neighbors; the other stable zigzag…
Liquid crystals have emerged as potential candidates for next-generation lubricants due to their tendency to exhibit long-range ordering. Here, we construct a full atomistic model of 4-cyano-4-hexylbiphenyl (6CB) nematic liquid crystal…
We investigate the formation of polycrystalline structures in a class of particle systems. The atomistic energy is modeled as a sum of particle energies that favor atoms being locally isometric to a reference lattice. The discrete frame…
The cubic blue phases of liquid crystals are fascinating and technologically promising examples of hierarchically structured soft materials, comprising ordered networks of defect lines (disclinations) within a liquid crystalline matrix. We…
We use computer simulations to explore the manner in which the particle displacements on intermediate time scales in supercooled fluids correlate to their dynamic structural environment. The fluid we study, a binary mixture of hard spheres,…
The late-stage phase ordering, in $d=2$ dimensions, of symmetric fluid mixtures violates dynamical scaling. We show however that, even at 50/50 volume fractions, if an asymmetric droplet morphology is initially present then this sustains…
We present a method for simulating fluid vesicles with in-plane orientational ordering. The method involves computation of local curvature tensor and parallel transport of the orientational field on a randomly triangulated surface. It is…
Stable and metastable metallic nanoparticles exhibit unique properties compared to the bulk, with potentially important applications for catalysis. This is in particular the case for the AgPt alloy that can exhibit the ordered L1$_1$…