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Using Molecular Dynamics (MD) and Monte Carlo (MC) simulations interfacial properties of crystal-fluid interfaces are investigated for the hard sphere system and the one-component metallic system Ni (the latter modeled by a potential of the…
We study the effect of thermal fluctuations in the XY-model on a surface with non vanishing mean curvature and zero Gaussian curvature. Unlike Gaussian curvature that typically frustrates orientational order, the extrinsic curvature of the…
A simple model for the angular dependent interaction between C_60 molecules in face centered cubic lattice is proposed and analyzed by use of the rigorous bifurcation approach. The quantitative results for the orientational phase transition…
A new graph-based order parameter is introduced for the characterization of atomistic structures. The order parameter is universal to any material/chemical system, and is transferable to all structural geometries. Three sets of data are…
The yet virtually unexplored class of soft colloidal rods with small aspect ratio is investigated and shown to exhibit a very rich phase and dynamic behavior, spanning from liquid to nearly melt state. Instead of nematic order, these short…
A theoretical analysis is presented of a nematic liquid crystal confined between substrates pat- terned with squares that promote vertical and planar alignment. Two approaches are used to eluci- date the behavior across a wide range of…
We examine the statics and dynamics of vortices in the presence of a periodic quasi-one dimensional substrate, focusing on the limit where the vortex lattice constant is smaller than the substrate lattice period. As a function of the…
The conventional wisdom is that liquids are completely disordered and lack non-trivial structure beyond nearest-neighbor distances. Recent observations have upended this view and demonstrated that the microstructure in liquids is…
We introduce a phenomenological theory for a new class of soft active fluids, with the ability to synchronise. Our theoretical framework describes the macroscopic behaviour of a collection of interacting anisotropic elements with cyclic…
The optical birefringence of rod-like nematogens (7CB, 8CB), imbibed in parallel silica channels with 10 nm diameter and 300 micrometer length, is measured and compared to the thermotropic bulk behavior. The orientational order of the…
By Monte Carlo simulations of a soft ellipsoid model for liquid crystals, we study whether a layer of grafted liquid-crystalline chain molecules can induce tilt in a nematic fluid. The chains are fairly short (four monomers) and made of the…
Spatiotemporal patterns in multicellular systems are important to understanding tissue dynamics, for instance, during embryonic development and disease. Here, we use a multiphase field model to study numerically the behavior of a…
Due to the lack of long-range order, it remains challenging to characterize the structure of disordered solids and understand the nature of the glass transition. Here we propose a new structural order parameter by taking into account…
It is established that liquid metals exhibit surface layering at the liquid-vapor interface, while dielectric simple systems, like those interacting through Lennard-Jones potentials, show a monotonic decay from the liquid density to that of…
The performance of an organic-semiconductor device is critically determined by the geometric alignment, orientation, and ordering of the organic molecules. While an organic multilayer eventually adopts the crystal structure of the organic…
We examine, using molecular dynamics simulation, the structure and thermodynamics of the (100) and (111) disordered face-centered cubic (FCC) crystal/melt interfaces for a binary hard-sphere system. This study is an extension of our…
Ionic liquid crystals (ILCs) are anisotropic mesogenic molecules which additionally carry charges. This combination gives rise to a complex interplay of the underlying (anisotropic) contributions to the pair interactions. It promises…
Platinum-water interfaces underpin many electrochemical energy conversion processes. However, despite decades of research, the real-space liquid structure of these interfaces remains elusive. Using three-dimensional atomic force microscopy…
We present results from Monte Carlo simulations of liquid crystalline dendrimers (LCDrs) adsorbed on flat, impenetrable substrates. A tractable coarse grained force field for the inter-dendritic and the dendrimer-substrate interactions is…
Collapse modes in compressed simple cubic (SC) and body-centered cubic (BCC) periodic arrangements of elastic frictionless beads were studied numerically using the discrete element method. Under pure hydrostatic compression, the SC…