Related papers: Coarse Graining in Block Copolymer Films
We review a coarse-graining strategy (multiblob approach) for polymer solutions in which groups of monomers are mapped onto a single atom (a blob) and effective blob-blob interactions are obtained by requiring the coarse-grained model to…
A soft particle model for diblock (AB) copolymer melts is proposed. Each molecule is mapped onto two soft spheres built by Gaussian A- and B-monomer distributions. An approximate analytical expression for the joint distribution function for…
We study the effect of monomer immobilization (quenching) on the orientation of the lamellae in symmetric diblock copolymer thin films with neutrally wetting surfaces. A small fraction of the monomers immediately next to the solid substrate…
The properties of polymer liquids on hard and soft substrates are investigated by molecular dynamics simulation of a coarse-grained bead-spring model and dynamic single-chain-in-mean-field (SCMF) simulations of a soft, coarse-grained…
We propose a highly coarse-grained simulation model for crystalline polymer solids with crystalline lamellar structures. The mechanical properties of a crystalline polymer solid are mainly determined by the crystalline lamellar structures.…
To study the cooling behavior and the glass transition of polymer melts in bulk and with free surfaces a coarse-grained weakly semi-flexible polymer model is developed. Based on a standard bead spring model with purely repulsive…
We consider the swelling kinetics of layered structures. We focus on the case of triblock copolymer mesogels, although our results are applicable to other layered structures including clays. We assume the mesogels are swollen by a solvent…
Disordered granular systems, at temperatures where charging effects are important, are studied, by means of an effective medium approximation. The intragrain charging energy leads to insulating behavior at low temperatures, with a well…
We describe an optical scattering study of grain boundary premelting in water ice. Ubiquitous long ranged attractive polarization forces act to suppress grain boundary melting whereas repulsive forces originating in screened Coulomb…
Crystallization within the discrete spheres of a block copolymer mesophase was studied by time-resolved x-ray scattering. The cubic packing of microdomains, established by self-assembly in the melt, is preserved throughout crystallization…
We examine the phase transition of polymer adsorption as well as the underlying kinetics of polymer binding from dilute solutions on a structureless solid surface. The emphasis is put on the properties of regular multiblock copolymers,…
To study materials phenomena simultaneously at various length scales, descriptions in which matter can be coarse grained to arbitrary levels, are necessary. Attempts to do this in the static regime (i.e. zero temperature) have already been…
We present numerical calculations of lamellar phases of di-block copolymers (BCP) confined between two surfaces, where the top surface is flat and the bottom one is corrugated. The corrugated substrate is assumed to have a single $q$-mode…
A nonequilibrium molecular dynamics computer simulation on microsegregated solutions of symmetrical diblock copolymers is reported. As the polymer concentration increases, the system undergoes phase transitions in the following order: body…
Block copolymers provide a wonderful platform in studying the soft condensed matter systems. Many fascinating ordered structures have been discovered in bulk and confined systems. Among various theories, the self-consistent field theory…
Despite their technological relevance, a full microscopic understanding of glasses is still lacking. This applies even more to their surfaces whose properties largely differ from that of the bulk material. Here, we experimentally…
The coil-globule transition has been studied for A-B copolymer chains both by means of lattice Monte Carlo simulations using bond fluctuation algorithm and by a numerical self-consistent field method. Copolymer chains of fixed length with A…
Structure-based coarse graining of molecular systems offers a systematic route to reproduce the many-body potential of mean force. Unfortunately, common strategies are inherently limited by the molecular mechanics force field employed.…
We investigate the phase behavior of symmetric AB diblock copolymers confined into a thin film. The film boundaries are parallel, impenetrable and attract the A component of the diblock copolymer. Using a self-consistent field technique…
Within self-consistent field theory we study the phase behavior of a symmetrical binary AB polymer blend confined into a thin film. The film surfaces interact with the monomers via short range potentials. One surface attracts the A…