Related papers: Molecular Modeling of Self-assembling Hybrid Mater…
The first-order phase transitions in the lattice model of Janus-like particles confined in slit-like pores are studied. We assume a cubic lattice with molecules that can freely change their orientation on a lattice site. Moreover, the…
We study the collective behavior of nonequilibrium systems subject to an external field with a dynamics characterized by the existence of non-interacting states. Aiming at exploring the generality of the results, we consider two types of…
Pressure-induced phase transitions of spin-crossover materials were simulated by a Monte Carlo simulation in the constant pressure ensemble for the first time. Here, as the origin of the cooperative interaction, we adopt elastic interaction…
Building structures with hierarchical order through the self-assembly of smaller blocks is not only a prerogative of nature, but also a strategy to design artificial materials with tailored functions. We explore in simulation the…
We report many different nano-structures which are formed when model nano-particles of different sizes (diameter {\sigma} n ) are allowed to aggregate in a background matrix of semi-flexible self assembled polymeric worm like micellar…
We study a biologically inspired, inherently non-equilibrium model consisting of self-propelled particles. In the model, particles move on a plane with a velocity of constant magnitude; they locally interact with their neighbors by choosing…
Monte Carlo simulations and finite-size scaling analysis have been carried out to study the critical behavior in a two-dimensional system of particles with two bonding sites that, by decreasing temperature or increasing density, polymerize…
The growth and microstructural properties of ternary monolayers of two-dimensional hexagonal materials are examined, including both individual two-dimensional crystalline grains and in-plane heterostructures, multijunctions, or…
Many soft-matter and biophysical systems are composed of monomers which reversibly assemble into rod-like aggregates. The aggregates can then order into liquid-crystal phases if the density is high enough, and liquid-crystal ordering…
Phase transitions into a new phase that is itself metastable are common; instead of the equilibrium phase nucleating a metastable phase does so. When this occurs the system is sometimes said to be obeying Ostwald's rule. We show how this…
Self-organized monolayers of highly flexible \Frechet dendrons were deposited on graphite surfaces by solution casting. Scanning tunneling microscopy (STM) reveals an unprecedented variety of patterns with up to seven stable hierarchical…
Poly(ethylene oxide)-$\textit{b}$-poly(butylmethacrylate) (PEO-$\textit{b}$-PBMA) copolymers have recently been identified as excellent building blocks for the synthesis of hierarchical nanoporous materials. Nevertheless, while experiments…
Mott transitions in real materials are first order and almost always associated with lattice distortions, both features promoting the emergence of nanotextured phases. This nanoscale self-organization creates spatially inhomogeneous…
Designing metal-organic frameworks (MOFs) synthesis protocols is currently largely driven by trial-and-error, since we lack fundamental understanding of the molecular level mechanisms that underlie their self-assembly processes. Previous…
We study a set of models of self-propelled particles that achieve collective motion through similar alignment-based dynamics, considering versions with and without repulsive interactions that do not affect the heading directions. We explore…
Amphiphilic molecules spontaneously form self-assembled structures of various shapes depending on their molecular structures, the temperature, and other physical conditions. The functionalities of these structures are dictated by their…
Using a modified Lennard-Jones model for elliptic particles and spherical impurities, we present results of molecular dynamics simulation in two dimensions. In one-component systems of elliptic particles, we find an orientation phase…
We study in this paper the phase transition in a mobile Potts model by the use of Monte Carlo simulation. The mobile Potts model is related to a diluted Potts model which is also studied here by a mean-field approximation. We consider a…
Hard helices can be regarded as a paradigmatic elementary model for a number of natural and synthetic soft matter systems, all featuring the helix as their basic structural unit: from natural polynucleotides and polypeptides to synthetic…
We studied equilibrium systems composed of wedge-shaped monodisperse molecules using hard-particle Monte Carlo simulations. Each model molecule was made up of six colinear tangent spheres with linearly decreasing diameters. Thus, the shape…