Related papers: Design of Copolymeric Materials
Computational analysis with the finite element method requires geometrically accurate meshes. It is well known that high-order meshes can accurately capture curved surfaces with fewer degrees of freedom in comparison to low-order meshes.…
A linear copolymer made of two reciprocally attracting N-monomer blocks collapses to a compact phase through a novel transition, whose exponents are determined with extensive MC simulations in two and three dimensions. In the former case,…
A technique is presented which maps the parameters of a bead spring model, using the Flory Huggins theory, to a specific experimental system. By keeping only necessary details, for the description of these systems, the mapping procedure…
Prediction of material property is a key problem because of its significance to material design and screening. We present a brand-new and general machine learning method for material property prediction. As a representative example, polymer…
Co-designing a robot's morphology and control can ensure synergistic interactions between them, prevalent in biological organisms. However, co-design is a high-dimensional search problem. To make this search tractable, we need a systematic…
The properties of diluted symmetric A-B diblock copolymers at the interface between A and B homopolymer phases are studied by means of Monte Carlo (MC) simulations of the bond fluctuation model. We calculate segment density profiles as well…
Creation of nanomaterials with specific morphology remains a complex experimental process, even though there is a growing demand for these materials in various industry sectors. This study explores the potential of AI to predict the…
Self-assembly materials are traditionally designed so that molecular or meso-scale components form a single kind of large structure. Here, we propose a scheme to create "multifarious assembly mixtures", which self-assemble many different…
We consider designs for cancer trials which allow each medical centre to treat only a limited number of cancer types with only a limited number of drugs. We specify desirable properties of these designs, and prove some consequences. Then we…
Multi-component polymer systems are of interest in organic photovoltaic and drug delivery applications, among others where diverse morphologies influence performance. An improved understanding of morphology classification, driven by…
Directed self-assembly (DSA) of block-copolymers (BCPs) is one of the most promising developments in the cost-effective production of nanoscale devices. The process makes use of the natural tendency for BCP mixtures to form nanoscale…
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…
In this thesis, a new approach for constructing subdivision algorithms for generalized quadratic and cubic B-spline subdivision for subdivision surfaces and volumes is presented. First, a catalog of quality criteria for these subdivision…
Designing molecular structures with desired chemical properties is an essential task in drug discovery and material design. However, finding molecules with the optimized desired properties is still a challenging task due to combinatorial…
We use computer simulations to investigate how a catalytic reaction in a polymer sol can induce the formation of a polymer gel. To this aim we consider a solution of homopolymers in which freely-diffusing catalysts convert the originally…
We investigate the phase behavior of symmetric AB diblock copolymers confined into a thin film. The film boundaries are parallel, impenetrable and attract the A component of the diblock copolymer. Using a self-consistent field technique…
Random sequential adsorption algorithm is a popular tool for modelling structure of monolayers built in irreversible adsorption experiments. However, this algorithm becomes very inefficient when the density of molecules in a layer rises.…
We introduce PolyRecommender, a multimodal discovery framework that integrates chemical language representations from PolyBERT with molecular graph-based representations from a graph encoder. The system first retrieves candidate polymers…
We investigate the ordered morphologies occurring in thin-films diblock copolymer. For temperatures above the order-disorder transition and for an arbitrary two-dimensional surface pattern, we use a Ginzburg-Landau expansion of the free…
Large-scale Monte Carlo simulations of a phase-separating colloid-polymer mixture are performed and compared to recent experiments. The approach is based on effective interaction potentials in which the central monomers of self-avoiding…