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The concentration profiles of monomers and counterions in star-branched polyelectrolyte micelles are calculated through Monte-Carlo simulations, using the simplest freely-jointed chain model. We have investigated the onset of different…
The formation of various bicontinuous phases from binary blends of linear AB diblock copolymers (DBCPs) is studied using the polymeric self-consistent field theory. The theoretical study predicts that the double-diamond and the "plumber's…
The pursuit of green methodologies for fabricating optoelectronic devices necessitates the adoption of self-assembly-based strategies to engineer efficient and sustainable platforms. Microbubble lithography (MBL) stands out as a directed…
The mechanism and driving forces of chromosome segregation in the bacterial cell cycle of E. coli is one of the least understood events in its life cycle. Using principles of entropic repulsion between polymer loops confined in a cylinder,…
Solution self-assembly of amphiphilic block copolymers (BCs) is typically performed by a solvent-to-water exchange. However, BC assemblies are often trapped in metastable states depending on the mixing conditions such as the magnitude and…
Field induced assembly of reconfigurable structures with complex hierarchical configurations has recently become an area of intense research with the promise for exciting applications in programmable self-assembly and nano/microstructure…
We present several ordering mechanisms in diblock copolymers. For temperatures above the order-disorder temperature and in the weak segregation regime, a linear response theory is presented which gives the polymer density in the vicinity of…
By means of extensive replica-exchange simulations of generic coarse-grained models for helical polymers, we systematically investigate the structural transitions into all possible helical phases for flexible and semiflexible elastic…
Nature is remarkably adept at using interfaces to build structures, encapsulate reagents, and regulate biological processes. Inspired by Nature, we describe flexible polymer-based ribbons, termed "mesoscale polymers" (MSPs), to modulate…
There is now abundant observational evidence that star formation is a highly dynamical process that connects filament hierarchies and supernova feedback from galaxy scale kpc filaments and superbubbles, to giant molecular clouds (GMCs) on…
Block copolymers often create droplets when placed on a substrate. Such nanostructured droplets can be arranged into regular microstructured arrays, thereby forming hierarchically organized materials that can be used in microelectronics,…
A machine learning approach is presented to accelerate the computation of block polymer morphology evolution for large domains over long timescales. The strategy exploits the separation of characteristic times between coarse-grained…
Hy brid composites obtained upon blending conjugated polymers and colloidal inorganic semiconductor nanocrystals are regarded as attractive photo-active materials for optoelectronic applications. Here we demonstrate that tailoring…
We investigated the formation of cocontinuous structures in polymer blends. These polymeric bijels (bicontinuous interfacially jammed emulsion gels) were composed of polystyrene oligomer, polybutene and fluorescent hydrophobic silica…
We introduce an efficient, scalable Monte Carlo algorithm to simulate cross-linked architectures of freely-jointed and discrete worm-like chains. Bond movement is based on the discrete tractrix construction, which effects conformational…
As an example for the interplay of structure, dynamics, and phase behavior of macromolecular systems, this article focuses on the problem of bottle-brush polymers with either rigid or flexible backbones. On a polymer with chain length…
Bottle brushes are polymeric macromolecules made of a linear polymeric backbone grafted with side chains. The choice of the grafting density {\sigma}g, the length ns the grafted side chains and their chemical nature fully determines the…
By means of extensive Monte Carlo simulations of the bond fluctuation model, we study the effect of adding AB diblock copolymers on the properties of an interface between demixed homopolymer phases. The parameters are chosen such that the…
Obtaining a rigorous and reliable method for linking computer simulations of polymer blends and composites at different length scales of interest is a highly desirable goal in soft matter physics. In this paper a multiscale modeling…
The past few years have seen a surge of applying Deep Learning (DL) models for a wide array of tasks such as image classification, object detection, machine translation, etc. While DL models provide an opportunity to solve otherwise…