Related papers: Microphase Segregation in Polyelectrolyte Brushes
This paper presents a novel diffuse-interface electrochemical model that simultaneously simulates the evolution of the metallic negative electrode and interfacial voids during the stripping and plating processes in solid-state batteries.…
Phase segregation is a critical phenomenon that influences the stability and performance of mixed halide perovskite based opto-electronic devices. In addition to the underlying physical mechanisms, the spatial pattern and randomness…
A diffuse interface (phase field) model for an electrochemical system is developed. We describe the minimal set of components needed to model an electrochemical interface and present a variational derivation of the governing equations. With…
We use a coarse-grained molecular dynamics model to study the electrophoretic behaviour of flexible polyelectrolyte chains. We first characterize the static properties of the model with respect to the chain length, the polyelectrolyte…
Designing molecular organic semiconductors with distinct frontier orbitals is key for the development of devices with desirable properties. Generating defined organic nanostructures with atomic precision can be accomplished by on-surface…
Weak interlayer van der Waals interactions in bulk crystals facilitate their mechanical exfoliation to monolayer and few-layer two-dimensional (2D) materials, which exhibit striking physical phenomena absent in their bulk form. Here we…
In this study we use non-equilibrium thermodynamics to systematically derive a phase-field model of a polyelectrolyte gel coupled to a hydrodynamic model for a salt solution surrounding the gel. The governing equations for the gel account…
Adhesion is a fundamental phenomenon that plays a role in many engineering and biological applications. This paper concerns the use of machine learning to characterize the effective adhesive properties when a thin film is peeled from a…
The optoelectronic properties of macromolecular semiconductors depend fundamentally on their solid-state microstructure. For example, the molecular-weight distribution influences polymeric- semiconductor properties via diverse…
We report a simulation study for bottle-brush polymers grafted on a rigid backbone. Using a standard coarse-grained bead-spring model extensive molecular dynamics simulations for such macromolecules under good solvent conditions are…
For a tailored functionalization of cellulose based papers, the interaction between paper fibers and functional additives have to be understood. Planar cellulose surfaces present a suitable model system for studying the binding of…
Similarly-charged polymers in solution, known as polyelectrolytes, are known to form aggregated structures in the presence of oppositely charged counterions. Understanding the dependence of the equilibrium phases and the dynamics of the…
Poly(ethylene oxide)-$\textit{b}$-poly(butylmethacrylate) (PEO-$\textit{b}$-PBMA) copolymers have recently been identified as excellent building blocks for the synthesis of hierarchical nanoporous materials. Nevertheless, while experiments…
We study the Brownian dynamics of flexible and semiflexible polymer chains densely grafted on a flat substrate, upon rapid quenching of the system when the quality of solvent becomes poor and chains attempt collapse into a globular state.…
Tree frogs are able take advantage of an interconnected network of epithelial cells in their toe pads to modulate their adhesion to surfaces under dry, wet, and flooded environments. It has been hypothesized that these interconnected…
Nanostructured electrodes with voids or interconnected pores accommodate large volume changes, shorten ion diffusion pathways, and enhance the structural reversibility of alloying electrodes. While these nanoporous features improve the…
We perform a systematic application of the hybrid particle-field molecular dynamics technique [Milano et al, J. Chem. Phys. 2009, 130, 214106] to study interfacial properties and potential of mean force (PMF) for separating nanoparticles…
In the present work, we study the equilibrium conformations of linear polyelectrolytes tethered onto a spherical, oppositely charged core in equilibrium with an ionic reservoir of fixed concentration. Particular focus is placed on the…
Conformational properties of a single flexible polyelectrolyte chain in a poor solvent are studied using constant temperature molecular dynamics simulation. The effects of counterions are explicitly taken in to account. Structural…
An electro-chemo-mechanical phase-field formulation is developed to simulate pitting and stress corrosion in polycrystalline materials. The formulation incorporates dependencies of mechanical properties and corrosion potential on…