Related papers: Design of Copolymeric Materials
Polymers are diverse and versatile materials that have met a wide range of material application demands. They come in several flavors and architectures, e.g., homopolymers, copolymers, polymer blends, and polymers with additives. Searching…
When two types of side chains (A,B) are densely grafted to a (stiff) backbone and the resulting bottle-brush polymer is in a solution under poor solvent conditions, an incompatibility between A and B leads to microphase separation in the…
Partitioning of (bio)materials in polymeric mixtures is a key phenomenon both in cellular environments, as well as in industrial applications. In cells, several macromolecules are suspended within different biomolecular phases. On the other…
Biological systems exploit self-assembly to create complex structures whose arrangements are finely controlled from molecular to mesoscopic level. Herein we report an example of using fully synthetic systems that mimic two levels of…
Proteins are an example of heteropolymers able to self-assemble in specific target structures. The self-assembly of designed artificial heteropolymers is still, to the best of our knowledge, not possible with control over the single chain…
Identifying relationships between items is a key task of an online recommender system, in order to help users discover items that are functionally complementary or visually compatible. In domains like clothing recommendation, this task is…
From self-assembly and protein folding to combinatorial metamaterials, a key challenge in material design is finding the right combination of interacting building blocks that yield targeted properties. Such structures are fiendishly…
We study the conformational properties of complex polymer macromolecules, consisting in general of $n$ subsequently connected chains (blocks) of different lengths and distinct chemical structure. Depending on the solvent conditions, the…
In the framework of mapped pseudospectral methods, we introduce a new polynomial-type mapping function in order to describe accurately the dynamics of systems developing almost singular structures. Using error criteria related to the…
Synthetic polymers are versatile and widely used materials. Similar to small organic molecules, a large chemical space of such materials is hypothetically accessible. Computational property prediction and virtual screening can accelerate…
We consider two different problems involving the localization of a single polymer chain: (i) a periodic $AB$ copolymer at a selective fluid-fluid interface, with the upper (resp. lower) fluid attracting $A$ (resp. $B$) monomers (ii) a…
A coarse-graining strategy for dilute and semi-dilute solutions of interacting polymers, and of colloid polymer mixtures is briefly described. Monomer degrees of freedom are traced out to derive an effective, state dependent pair potential…
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…
The adsorption of a single multi-block $AB$-copolymer on a solid planar substrate is investigated by means of computer simulations and scaling analysis. It is shown that the problem can be mapped onto an effective homopolymer adsorption…
A novel approach to heteropolymer design is proposed. It is based on the criterion by Kurosky and Deutsch, with which the probability of a target conformation in a conformation space is maximized at low but finite temperature. The key…
In this paper we study a new model for patterns in two dimensions, inspired by diblock copolymer melts with a dominant phase. The model is simple enough to be amenable not only to numerics but also to analysis, yet sophisticated enough to…
Polymer materials have the characteristic feature that they are multiscale systems by definition. Already the description of a single molecules involves a multitude of different scales, and cooperative processes in polymer assemblies are…
We use machine learning algorithms to detect the crystalline phase in undercooled melts in molecular dynamics simulations. Our classification method is based on local conformation and environmental fingerprints of individual monomers. In…
Co-assembly of inorganic nanoparticles (NPs) and nanostructured polymer matrix represents an intricate interplay of enthalpic or entropic forces. Particle size largely affects the phase behavior of the nanocomposite. Theoretical studies…
An extensive study of single block copolymer knots containing two kinds of monomers $A$ and $B$ is presented. The knots are in a solution and their monomers are subjected to short range interactions that can be attractive or repulsive. In…