Related papers: Micellar Crystals in Solution from Molecular Dynam…
We report a characterization of the relative stability and structural behavior of various micellar crystals of an athermal model of AB-diblock copolymers in solution. We adopt a previously devel- oped coarse-graining representation of the…
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…
Mixtures of micelle-forming and lamella-forming amphiphiles in solution can form disk-shaped bilayers, sometimes referred to as bicelles. Using self-consistent field theory (SCFT), we investigate the structure and stability of these…
The formation of self assembled structures such as micelles has been intensively studied and is well understood. The ability of a solution of amphiphilic molecules to develop micelles is depending on the concentration and characterized by…
The presence of nanoparticles in a diblock copolymer leads to changes in the morphology and properties of the matrix and can produce highly organized hybrid materials. The resulting material properties depend not only on the polymer…
Biomolecular condensates formed through the phase separation of proteins and nucleic acids are widely observed, offering a fundamental means of organizing intracellular materials in a membrane-less fashion. Traditionally, these condensates…
We consider a system of spherical particles interacting by means of a pair potential equal to a finite constant for interparticle distances smaller than the sphere diameter and zero outside. The model may be a prototype for the interaction…
The stability of micelles self-assembled from block copolymers can be altered by the degradation of the blocks. Slow degradation shifts the equilibrium size distribution of block copolymer micelles and change their properties.…
Molecular dynamics simulations have been employed to study the formation of a physical (thermoreversible) gel by amphiphilic A-B-A triblock copolymers in aqueous solution. In order to mimic the structure of hydrogel-forming polypeptides…
We present molecular dynamics (MD) simulations results for dense fluids of ultrasoft, fully-penetrable particles. These are a binary mixture and a polydisperse system of particles interacting via the generalized exponential model, which is…
The phase behaviour of amphiphilic multiblock copolymers with a large number of blocks in semidilute solutions is studied by lattice Monte Carlo simulations. The influence on the resulting structures of the concentration, the solvent…
We consider the micellization of block copolymers in solution, employing self consistent field theory with an additional constraint that permits the examination of intermediate structures. From the information for an isolated micelle…
If many micelles adsorb onto the same polymer molecule then they are said to form a necklace. A minimal model of such a necklace is proposed and shown to be almost equivalent to a 1-dimensional fluid with nearest-neighbour interactions. The…
We investigate the finite-temperature phase diagram of polar molecules confined in a quasi-two-dimensional geometry by a harmonic potential along the polarization axis. We employ Quantum Monte Carlo simulations to explore the strongly…
In the presented work we study, by means of numerical simulations, the behaviour of a suspension of active ring polymers in the bulk and under lateral confinement. When changing the separation between the confining planes and the polymers'…
We study both experimentally and theoretically the self-assembly of binary block copolymers in dilute solution, where self-assembly is triggered by changing the solvent from the common good solvent THF to the selective solvent water, and…
The equilibrium properties of block copolymer micelles confined in polymer thin films are investigated using self-consistent field theory. The theory is based on a model system consisting of AB diblock copolymers and A homopolymers. Two…
We present a kinetic model of crystal growth of polymers of finite molecular weight. Experiments help to classify polymer crystallization broadly into two kinetic regimes. One is observed in melts or in high molar mass polymer solutions and…
Letting free polymers diffuse from solution into a crosslinked polymer gel is often a crucial processing step in the synthesis of multiphase polymer-based gels, e.g., core-shell microgels. Here we use coarse-grained molecular dynamics…
We systematically explore the self-assembly of semi-flexible polymers in deformable spherical confinement across a wide regime of chain stiffness, contour lengths and packing fractions by means of coarse-grained molecular dynamics…