Related papers: Design of Copolymeric Materials
We present numerical calculations of lamellar phases of block copolymers at patterned surfaces. We model symmetric di-block copolymer films forming lamellar phases and the effect of geometrical and chemical surface patterning on the…
The hallmark feature of polymorphic systems is their ability to assemble into many possible structures at the same thermodynamic state. Designer polymorphic materials can in principle be engineered via programmable self-assembly, but the…
Monte Carlo simulations of coarse-grained polymers provide a useful tool to deepen the understanding of conformational and statistical properties of polymers both in physical as well as in biological systems. In this study we sample compact…
We address a long-standing problem in colloid and nanoparticle science: particle shape selection in solution synthesis. Our main finding is that a proper balance of two processes, preferential attachment of transported monomers at the…
A novel framework has recently been proposed for designing the molecular structure of chemical compounds with a desired chemical property using both artificial neural networks and mixed integer linear programming. In this paper, we design a…
Morphological transformations of amphiphilic AB diblock copolymers in mixtures of a common solvent (S1) and a selective solvent (S2) for the B block are studied using the simulated annealing method. We focus on the morphological…
An important goal of self-assembly is to achieve a preprogrammed structure with high fidelity. Here, we control the valence of DNA-functionalized emulsions to make linear and branched model polymers, or `colloidomers'. The distribution of…
Many materials containing colloids or polymers are polydisperse: They comprise particles with properties (such as particle diameter, charge, or polymer chain length) that depend continuously on one or several parameters. This review…
This paper studies a polymer chain in the vicinity of a linear interface separating two immiscible solvents. The polymer consists of random monomer types, while the interface carries random charges. Both the monomer types and the charges…
The structure of polymer coils near interfaces between coexisting phases of symmetrical polymer mixtures (AB) is discussed, as well as the structure of symmetric diblock copolymers of the same chain length N adsorbed at the interface. The…
The packing geometry of macromolecules in complex mesophases is of key importance to self-organization in synthetic and biological soft materials. While approximate or heuristic models rely on often-untested assumptions about how flexible…
We consider micro- and macro- phase separation in blends of AB and BC diblock copolymers. We show that, depending on architecture, a number of phase diagram topologies are possible. Microphase separation or macrophase separation can occur,…
To extend rational materials design and discovery into the space of metastable polymorphs, rapid and reliable assessment of their lifetimes is essential. Motivated by the early work of Buerger (1951), here we investigate the routes to…
Building structures with hierarchical order through the self-assembly of smaller blocks is not only a prerogative of nature, but also a strategy to design artificial materials with tailored functions. We explore in simulation the…
The ordering of block copolymers into lamellar microstructures is an attractive route for creating nanopatterns on scales too small to be constructed by current photolithography techniques. This utilises a technique known as graphoepitaxy…
In this paper we present a method to study the folding structure of a simple model consisting of two kinds of monomers, hydrophobic and hydrophilic. This method has three main steps: an efficient simulation method to bring an open sequence…
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…
In this work, methods are presented to automatically generate a fully atomistic LAMMPS models of arbitrary linear multiblock polyurethane copolymers. The routine detailed here receives as parameters the number of repeat units per hard…
We present a quantitative measure of physical complexity, based on the amount of information required to build a given physical structure through self-assembly. Our procedure can be adapted to any given geometry, and thus to any given type…
The matrix formation associated to high-order discretizations is known to be numerically demanding. Based on the existing procedure of interpolation and lookup, we design a multiscale assembly procedure to reduce the exorbitant assembly…