Related papers: Design of Copolymeric Materials
Two ring polymers close to each other in space may be either in a segregated phase if there is a strong repulsion between monomers in the polymers, or intermingle in a mixed phase if there is a strong attractive force between the monomers.…
Self-assembly processes provide the means to achieve scalable and versatile metamaterials by "bottom-up" fabrication. Despite their enormous potential, especially as a platform for energy materials, self-assembled metamaterials are often…
Semiflexible polymers in concentrated lyotropic solution are studied within a bead-spring model by molecular dynamics simulations, focusing on the emergence of a smectic A phase and its properties. We systematically vary the density of the…
A relatively simple and accurate analytical model for studying the reflectivity of neutron multilayer monochromators and supermirrors is proposed. Design conditions that must be fulfilled in order to reach the maximum reflectivity are…
We present a level-set based topology optimization algorithm for design optimization problems involving an arbitrary number of different materials, where the evolution of a design is solely guided by topological derivatives. Our method can…
Phase separation in polymer solutions often correlates with single-chain and two-chain properties, such as the single-chain radius of gyration, Rg, and the pairwise second virial coefficient, B22. However, recent studies have shown that…
Evolution in time-varying environments naturally leads to adaptable biological systems that can easily switch functionalities. Advances in the synthesis of environmentally-responsive materials therefore open up the possibility of creating a…
Copolymers are highly versatile materials with a vast range of possible chemical compositions. By using computational methods for property prediction, the design of copolymers can be accelerated, allowing for the prioritization of…
The Cahn-Hilliard system has been used to describe a wide number of phase separation processes, from co-polymer systems to lipid membranes. In this work the convergence properties of a closest-point based scheme is investigated. In place of…
The structure of nanoclusters is complex to describe due to their noncrystallinity, even though bonding and packing constraints limit the local atomic arrangements to only a few types. A computational scheme is presented to extract…
We investigate the adsorption of a flexible polymer at a hexagonally patterned monolayer. All conformational polymer phases are identified, which enables the construction of a hyperphase diagram, parameterized by temperature and monolayer…
Combinatorial optimization algorithm is essential in computer-aided drug design by progressively exploring chemical space to design lead compounds with high affinity to target protein. However current methods face inherent challenges in…
We introduce a method for solving the "inverse" phase equilibria problem: How should the interactions among a collection of molecular species be designed in order to achieve a target phase diagram? Using techniques from convex optimization…
Quasiperiodic arrangements of the constitutive materials in composites result in effective properties with very unusual electromagnetic and elastic properties. The paper discusses the cut-and-projection method that is used to characterize…
A strategy is developed for generating equilibrated high molecular-weight polymer melts described with microscopic detail by sequentially backmapping coarse-grained (CG) configurations. The microscopic test model is generic but retains…
Particle shape is a critical parameter that plays an important role in self-assembly, for example, in designing targeted complex structures with desired properties. In the last decades an unprecedented range of monodisperse nanoparticle…
Experiments have reached a monumental capacity for designing and synthesizing microscopic particles for self-assembly, making it possible to precisely control particle concentrations, shapes, and interactions. However, more physical insight…
Graphs are ubiquitous data structures for representing interactions between entities. With an emphasis on the use of graphs to represent chemical molecules, we explore the task of learning to generate graphs that conform to a distribution…
Adaptive quantum design identifies the best broken-symmetry configurations of atoms and molecules that enable a desired target function response. In this work, numerical optimization is used to design atomic clusters with specified…
We inquire about the possible coexistence of macroscopic and microstructured phases in random Q-block copolymers built of incompatible monomer types A and B with equal average concentrations. In our microscopic model, one block comprises M…