Related papers: Molecular Modeling of Self-assembling Hybrid Mater…
We consider self-organization and memory formation in a mesoscopic model of an amorphous solid subject to a random shear strain protocol confined to a strain range $\pm \varepsilon_{\rm max}$. We develop proper read-out protocols to show…
The requisites for the persistence of small colonies of self-replicating molecules living in a two-dimensional lattice are investigated analytically in the infinite diffusion or mean-field limit and through Monte Carlo simulations in the…
Sought-after ordered structures of mixtures of hard anisotropic nanoparticles can often be thermodynamically unfavorable due to the components' geometric incompatibility to densely pack into regular lattices. A simple compatibilization rule…
In this article, we continue our mathematical study of organic solar cells (OSCs) and propose a two-scale (micro- and macro-scale) model of heterojunction OSCs with interface geometries characterized by an arbitrarily complex morphology.…
We use molecular simulation to construct equilibrium phase diagrams for two recently introduced model materials with isotropic, soft-repulsive pair interactions designed to favor diamond and simple cubic lattice ground states, respectively,…
Isoporous membranes made from diblock copolymers have numerous applications, including water treatment and protein separation, and are successfully produced at a laboratory scale under controlled conditions. However, achieving optimal…
Collections of interacting, self-propelled particles have been extensively studied as minimal models of many living and synthetic systems from bird flocks to active colloids. However, the influence of active rotations in the absence of…
Self-consistent field theory (SCFT) and strong segregation theory (SST) are used to explore the parameter space governing the self-assembly of cylinder forming block copolymers (BCPs) on a modulated substrate. The stability of in-plane…
We study a generic model of self-assembling chains which can branch and form networks with branching points (junctions) of arbitrary functionality. The physical realizations include physical gels, wormlike micells, dipolar fluids and…
Experimental and modeling/simulation studies of phase equilibrium and growth morphologies of novel polymer-dispersed liquid crystal (PDLC) mixtures of PS (polystyrene) and liquid crystals that exhibit a direct isotropic/smectic-A (lamellar)…
Soft materials (e.g., enveloped viruses, liposomes, membranes and supercooled liquids) simultaneously deform or display collective behaviors, while undergoing atomic scale vibrations and collisions. While the multiple space-time character…
Using Langevin dynamics complemented by Wang-Landau Monte Carlo simulations, we study the phase behavior of single and multiple semiflexible polymer chains in solution under poor-solvent conditions. In the case of a single chain, we obtain…
In a previous paper [J. Chem. Phys. 129, 024506 (2008)] we studied a 3 dimensional lattice model of a network-forming fluid, recently proposed in order to investigate water anomalies. Our semi-analytical calculation, based on a…
We investigate a system of harmonically coupled identical nonlinear constituents subject to noise in different spatial arrangements. For global coupling we find for infinitely many constituents the coexistence of several ergodic components…
In this paper, a three-dimensional lattice model based on the Monte Carlo approach is presented. This model is developed to investigate the kinetics of morphology change during phase separation in nonstoichiometric Si oxide (SiOx, x < 2)…
In contrast to thermotropic biaxial nematic phases, for which some long sought for experimental realizations have been obtained, no experimental realizations are yet known for their tetrahedratic and cubatic counterparts,involving…
We numerically study orders of planer type $(xy,x^2-y^2)$ quadrupoles on a triangular lattice with nearest-neighbor isotropic $J$ and anisotropic $K$ interactions. This type of quadrupoles possesses unique single-ion anisotropy proportional…
Controlled micro- to meso-scale porosity is a common materials design goal with possible applications ranging from molecular gas adsorption to particle size selective permeability or solubility. Here, we use inverse methods of statistical…
The discovery of fluid states of matter with spontaneous bulk polar order is appreciated as a major discovery in the fields of soft matter and liquid crystals. Typically, this manifests as polar order superimposed atop conventional phase…
Lateral microsegregation in a monolayer of a binary mixture of particles or macromolecules is studied by MD simulations in a generic model with the interacting potentials inspired by effective interactions in biological or soft-matter…