Related papers: Phase behavior of symmetric diblock copolymers und…
Monte Carlo simulation on the crystallization of double crystalline diblock copolymer unravels an intrinsic relationship between block asymmetry and crystallization behaviour. We model crystalline A-B diblock copolymer, wherein the melting…
We have recently investigated the phase behaviour of model colloidal dumbbells constituted by two identical tangent hard spheres, with the first one being surrounded by an attractive square-well interaction (Janus dumbbells, Muna\`o G et al…
The phase behaviour of two-component bottle-brush polymers with fully flexible backbones under poor solvent conditions is studied via molecular-dynamics simulations, using a coarse-grained bead-spring model and side chains of up to $N=40$…
We present a numerical algorithm to evaluate the self-consistent field theory for melts composed of block copolymers with multiply-branched architecture. We present results for the case of branched copolymers with doubly-functional groups…
Self-assembly of sphere-forming solution-state amphiphilic diblock copolymers under spherical nanopore confinement is investigated using a simulated annealing technique. For two types of cases of different pore-surface/copolymer…
We study the phase behavior of single homopolymers in a simple hydrophobic/hydrophilic off-lattice model with sequence independent local interactions. The specific heat is, not unexpectedly, found to exhibit a pronounced peak well below the…
Interaction of coherent structures known as blobs in the scrape-off layer of magnetic confinement fusion devices is investigated. Isolated and interacting seeded blobs as well as full plasma turbulence are studied with a two dimensional…
Conformation-dependent design of polymer sequences can be considered as a tool to control macromolecular self-assembly. We consider the monomer unit sequences created via the modification of polymers in a homogeneous melt in accordance with…
Amphiphilic block copolymers self-assemble into diverse nanoscale morphologies with significant implications for drug delivery. This work presents systematic Brownian dynamics simulations of multi-chain diblock and triblock copolymers…
Shape anisotropy of colloidal nanoparticles has emerged as an important design variable for engineering assemblies with targeted structure and properties. In particular, a number of polyhedral nanoparticles have been shown to exhibit a rich…
Polymers with both soluble and insoluble blocks typically self-assemble into micelles, aggregates of a finite number of polymers where the soluble blocks shield the insoluble ones from contact with the solvent. Upon increasing…
The effect of structural constriction on molecular mobility is investigated by broadband dielectric spectroscopy (BDS) within three types of molecular arrangements: monomers, oligomers and self-assembled monolayers (SAMs). While disordered…
Block copolymer (BCP) melt assembly has been the subject of decades of study, with focus largely on self-organized spatial patterns of periodically-ordered segment density. In this study, we demonstrate that underlying these otherwise…
We inquire about the possible coexistence of macroscopic and microstructured phases in random Q-block copolymers built of incompatible monomer types A and B with equal average concentrations. In our microscopic model, one block comprises M…
We study the phase behavior of hard spheres confined between two parallel hard plates using extensive computer simulations. We determine the full equilibrium phase diagram for arbitrary densities and plate separations from one to five…
The fabrication of versatile building blocks that are reliably self-assemble into desired ordered and disordered phases is amongst the hottest topics in contemporary material science. To this end, microscopic units of varying complexity,…
We show how dynamic heterogeneities (DH), a hallmark of glass-forming materials, depend on chain flexibility and chain length in polymers. For highly flexible polymers, a relatively large number of monomers ($N_c\sim500$) undergo correlated…
We present few ordering mechanisms in block copolymer melts in the coarse-graining approach. For chemically homogeneous or modulated confining surfaces, the surface ordering is investigated above and below the order-disorder temperature. In…
We examined the kinetics of the transformation from the lamellar (LAM) to the hexagonally packed cylinder (HEX) phase for the triblock copolymer, polystyrene-b-poly (ethylene-co-butylene)-b-polystyrene (SEBS) in dibutyl phthalate (DBP), a…
Polymer blends offer an exciting material for various potential applications due to their tunable properties by varying constituting components and their relative composition. Our simulation results unravel an intrinsic relationship between…