Related papers: Modeling Smectic Layers in Confined Geometries: Or…
We present an operational method to determine the 'locally preferred structure'' of model liquids, a notion often put forward to explain supercooling of a liquid and glass formation. The method relies on finding the global minimum in the…
We use nematic Multi-particle Collision Dynamics (N-MPCD) simulations to study confined nematic liquid crystals in square domains, with three distinct mean-field potentials: the classical Maier-Saupe and Marrucci-Greco models, and a more…
We study a model for the Nematic--Smectic-A (NA) transition in aerogel, and find that even arbitrarily weak quenched disorder (i.e., low aerogel density) destroys translational (smectic) order. Ignoring elastic anharmonicities, but keeping…
A routine crystallography technique, crystal structure analysis, is rarely performed in computational condensed matter research. The lack of methods to identify and characterize crystal structures reliably in particle simulation data…
Can graded meshes yield more accurate numerical solution than uniform meshes? A time-dependent nonlocal diffusion problem with a weakly singular kernel is considered using collocation method. For its steady-state counterpart, under the…
Anisotropic fluids, such as nematic liquid crystals, can form non-spherical equilibrium shapes known as tactoids. Predicting the shape of these structures as a function of material parameters is challenging and paradigmatic of a broader…
Liquid crystals consisting of biaxial particles can exhibit a much richer phase behavior than their uniaxial counterparts. Usually, one has to rely on simulation results to understand the phase diagram of these systems, since very few…
The fourth-order PDE that models the density variation of smectic A liquid crystals presents unique challenges in its (numerical) analysis beyond more common fourth-order operators, such as the classical biharmonic. While the operator is…
We show by means of continuum theory and simulations that geometric percolation in uniaxial nematics of hard slender particles is fundamentally different from that in isotropic dispersions. In the nematic, percolation depends only very…
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…
Recent progress in self-supervised representation learning has resulted in models that are capable of extracting image features that are not only effective at encoding image level, but also pixel-level, semantics. These features have been…
We carry out Monte Carlo simulations to investigate the effect of molecular shape on liquid-crystal order. In our approach, each model mesogen consists of several soft spheres bonded rigidly together. The arrangement of the spheres may be…
Identifying local structural motifs and packing patterns of molecular solids is a challenging task for both simulation and experiment. We demonstrate two novel approaches to characterize local environments in different polymorphs of…
Real-space refinement of atomic models in macromolecular crystallography or in cryo electron microscopy fits a model to a map obtained experimentally. This requires generating model maps of a limited resolution which moreover may vary from…
In this paper, we consider the numerical approximations for a hydrodynamical model of smectic-A liquid crystals. The model, derived from the variational approach of the modified Oseen-Frank energy, is a highly nonlinear system that couples…
We develop a coarse-grained particle-based model to simulate membranes with nematic liquid-crystal order. The coarse-grained particles form vesicles which, at low temperature, have orientational order in the local tangent plane. As the…
Smooth parametrization consists in a subdivision of the mathematical objects under consideration into simple pieces, and then parametric representation of each piece, while keeping control of high order derivatives. The main goal of the…
Molecular packing, crystallinity, and texture of semiconducting polymers are often critical to performance. Although frame-works exist to quantify the ordering, interpretations are often just qualitative, resulting in imprecise and liberal…
We present a model for the combined nematic and `smectic' or stripe-like orders seen in recent scanning tunneling microscopy (STM) experiments in cuprates. We model the stripe order as an electronic charge density wave with associated…
The increased time- and length-scale of classical molecular dynamics simulations have led to raw data flows surpassing storage capacities, necessitating on-the-fly integration of structural analysis algorithms. As a result, algorithms must…