Related papers: Molecular Modeling of Self-assembling Hybrid Mater…
Mesoporous silica particles of MCM-41 type were synthesized by sol-gel method from tetraethyl orthosilicate (TEOS) in 2-methoxyethanol and deionized water mixture in base conditions at room temperature. Ammonia or sodium hydroxides were…
Tailoring the performance of next-generation high entropy materials requires a deep understanding of the competition between entropy-driven random solid solution and enthalpy-driven chemical ordering. Investigating such order and disorder…
The self-assembly behaviour of a diblock copolymer-diblock copolymer mixture under an oscillating shear field is investigated via cell dynamics simulation. The results indicate that the macrophase separation of the composite system is…
We investigate a set of design principles that link specific features of interparticle interactions to predictable structural and dynamic outcomes in two-dimensional self-assembly, a framework relevant to soft matter and biological…
The global phase behavior of the lattice restricted primitive model with nearest neighbor exclusion has been studied by grand canonical Monte Carlo simulations. The phase diagram is dominated by a fluid (or charge-disordered solid) to…
Lyotropic liquid crystals can display rich phase behaviour and self-organisation, yet the physical principles underlying their self-assembly into large scale patterns remains understudied. Here, we combine theory, simulations and…
Determining the phase diagram of systems consisting of smaller subsystems 'connected' via a tunable coupling is a challenging task relevant for a variety of physical settings. A general question is whether new phases, not present in the…
Recent experimental results for covalent glasses suggest the existence of an intermediate phase attributed to the self-organization of the glass network resulting from the tendency to minimize its internal stress. However, the exact nature…
For the first time, the combination of experimental preparation and results of fully atomistic simulations of an oligoelectrolyte multilayer (OEM) made of poly(diallyl dimethyl ammonium chloride)/poly(styrene sulfonate sodium salt)…
We study the phenomenon of self-assembly of silica micro-spheres on a glass plate during evaporation of the solvent from a colloidal suspension. Our experiments unveil an interesting competition between ordering and compaction in a strongly…
Soft particles are known to overlap and form stable clusters that self-assemble into periodic crystalline phases with density-independent lattice constants. We use molecular dynamics simulations in two dimensions to demonstrate that,…
We present the first simulations of the self-assembly kinetics of the gyroid cubic mesophase using a Boltzmann transport method. No macroscopic parameters are included in the model and three-dimensional hydrodynamics is emergent from the…
We characterize the order-disorder transition in a model lipid bilayer using molecular dynamics simulations. We find that the ordered phase is hexatic. In particular, in-plane structures possess a finite concentration of 5-7 disclination…
We introduce a family of two-dimensional lattice models of quasicrystals, using a range of square hard cores together with a soft interaction based on an aperiodic tiling set. Along a low temperature isotherm we find, by Monte Carlo…
Anisotropy at the level of the inter-particle interaction provides the particles with specific instructions for the self-assembly of target structures. The ability to synthesize non-spherical colloids, together with the possibility of…
We have developed a class of idealized models of chromonic molecules which are miscible in water, but which can form aggregates which in turn organize into lyotropic liquid crystal (LC) phases. By carrying out Monte Carlo simulation in a…
Monte Carlo simulations and finite-size scaling analysis have been carried out to study the critical behavior in a submonolayer lattice-gas of interacting monomers adsorbed on one-dimensional channels arranged in a triangular…
Recent liquid-crystalline (LC) research is focused on structurally new molecular systems distinct from simple nematic or smectic phases. Sophisticated molecular shape may reveal structural complexity, combining helicity and polarity.…
We develop a lattice-based Monte Carlo simulation method for charged mixtures capable of treating dielectric heterogeneities. Using this method, we study oil-water mixtures containing an antagonistic salt, with hydrophilic cations and…
The equilibrium phase behavior of microphase-forming systems is notoriously difficult to obtain because of the extended metastability of their modulated phases. In this paper we present a systematic simulation methodology for studying…