Related papers: Designing Multivalent Copolymers for Selective Tar…
Low-energy structures of a hybrid system consisting of a polymer and an attractive nanowire substrate as well as the thermodynamics of the adsorption transition are studied by means of Monte Carlo computer simulations. Depending on…
Machine learning (ML) accelerates the exploration of material properties and their links to the structure of the underlying molecules. In previous work [J. Shi, M. J. Quevillon, P. H. A. Valen\c{c}a, and J. K. Whitmer, \textit{ACS Appl.…
The system of polymers in solvent mixtures is a widely-used model to represent biomolecular condensates in intracellular environments. Here, we apply a variational theory to control the center-of-mass of two polymers and perform the first…
Using a reference system approach, we develop an analytical theory for the adsorption of random heteropolymers with exponentially decaying and/or oscillating sequence correlations on planar homogeneous surfaces. We obtain a simple equation…
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…
A fundamental issue in multiscale materials modeling and design is the consideration of traction-separation behavior at the interface. By enriching the deep material network (DMN) with cohesive layers, the paper presents a novel data-driven…
Electromagnetic wave manipulation plays a crucial role in advancing technology across various domains, including photonic device design. This study presents an inverse design approach for a periodic medium that optimizes electromagnetic…
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…
The paper presents an innovative methodology for designing frequency selective surface (FSS) based radar absorbing materials using machine learning (ML) technique. In conventional electromagnetic design, unit cell dimensions of FSS are used…
We study the adsorption of ideal random lattice copolymers with correlations in the sequences on homogeneous substrates with two different methods: An analytical solution of the problem based on the constrained annealed approximation…
We discuss the potential of multilayered plasmonic particles to tailor the optical scattering response. The interplay of plasmons localized in thin stacked shells realizes peculiar degenerate cloaking and resonant states occurring at…
We propose a model of mass-conserving heterogeneous nucleation to describe the dynamics of ligand-receptor binding in closed cellular compartments. When the ligand dissociation rate is small, competition among receptors for free ligands…
Spatial information from cell-surface receptors is crucial for processes that require signal processing and sensing of the environment. Here, we investigate the optimal placement of such receptors through a theoretical model that minimizes…
A popular concept which describes the structure of polymer interfaces by ``intrinsic profiles'' centered around a two dimensional surface, the ``local interface position'', is tested by extensive Monte Carlo simulations of interfaces…
Transition metal chromophores with earth-abundant transition metals are an important design target for their applications in lighting and non-toxic bioimaging, but their design is challenged by the scarcity of complexes that simultaneously…
When polyelectrolyte-neutral block copolymers are mixed in aqueous solutions with oppositely charged species, stable complexes are found to form spontaneously. The mechanism is based on electrostatics, and on the compensation between the…
The design of specified nonlinear mechanical responses into a structure or material is a highly sought after capability, which would have a significant impact in areas such as wave tailoring in metamaterials, impact mitigation, soft…
Polymers, composed of repeating structural units called monomers, are fundamental materials in daily life and industry. Accurate property prediction for polymers is essential for their design, development, and application. However, existing…
Polymer chains undergoing a continuous adsorption-desorption transition are studied through extensive computer simulations. A three-dimensional self-avoiding walk lattice model of a polymer chain grafted onto a surface has been treated for…
A self consistent field theory for compressible polymer mixtures is developed by introducing elements of classical density functional theory into the framework of the Helfand theory. It is then applied to study free surfaces of binary (A,B)…