Related papers: Polymer crystal-melt interfaces and nucleation in …
The behavior of colloidal particles with a hard core and a soft shell has attracted the attention for researchers in the physical-chemistry interface not only due the large number of applications, but due the unique properties of these…
We present a systematic investigation of static and dynamic properties of block copolymer micelles with crosslinked cores, representing model polymer-grafted nanoparticles, over a wide concentration range from dilute regime to an arrested…
We present a systematic investigation of static and dynamic properties of block copolymer micelles with crosslinked cores, representing model polymer-grafted nanoparticles, over a wide concentration range from dilute regime to an arrested…
Polymer-coated pores play a crucial role in nucleo-cytoplasmic transport and in a number of biomimetic and nanotechnological applications. Here we present Monte Carlo and Density Functional Theory approaches to identify different collective…
We present molecular dynamics simulations of a simple model for polymer melts with intramolecular barriers. We investigate structural relaxation as a function of the barrier strength. Dynamic correlators can be consistently analyzed within…
In this article, we present new samples of lamellar magnetic nanocomposites based on the self-assembly of a polystyrene-b-poly(n-butyl methacrylate) diblock copolymer synthesized by atom transfer radical polymerization. The polymer films…
Investigating thermodynamic properties of liquid-solid transitions of flexible homopolymers with elastic bonds by means of multicanonical Monte Carlo simulations, we find crystalline conformations that resemble ground-state structures of…
Using molecular dynamics simulations, we investigate the crystallization pathways of two exemplary systems that form the same complex crystal structure but differ fundamentally in the nature of their particle interactions. One system is…
In crystalline solids, the electronic polarization follows the \emph{generalized Neumann's principle}, under which all crystallographic point groups can, in principle, support ferroelectric polarization. However, in high-symmetry…
The barriers between metastable states near the glass transition of a random heteropolymer are studied using replicas by describing inhomogeneous states. The instanton solution for a replica space free energy functional is found numerically…
Certain models with purely repulsive pair interactions can form cluster crystals with multiply-occupied lattice sites. Simulating these models' equilibrium properties is, however, quite challenging. Here, we develop an expanded…
Crystallization from a supercooled liquid initially proceeds via the formation of a small solid embryo (nucleus), which requires surmounting an activation barrier. This phenomenon is most easily studied by numerical simulation, using…
The surface of a crystal made of roughly spherical molecules exposes, above its bulk rotational phase transition at T= T$_r$, a carpet of freely rotating molecules, possibly functioning as "nanobearings" in sliding friction. We explored by…
When captured by a flat nematic-isotropic interface, colloidal particles can be dragged by it. As a result spatially periodic structures may appear, with the period depending on a particle mass, size, and interface…
Modeling membrane interactions with arbitrarily shaped colloidal particles, such as environmental micro- and nanoplastics, at the cell scale remains particularly challenging, owing to the complexity of particle geometries and the need to…
A phase eld approach is developed to model wetting and heterogeneous crystal nucleation of an undercooled pure liquid in contact with a sharp wall. We discuss various choices for the boundary condition at the wall and determine the…
In this article, we introduce a framework to investigate the growth of nano-crystallites in a polymer matrix numerically. This framework combines the Flory theory of entropic elasticity with phase-field approaches commonly used to model…
Mixtures of nanoparticles and polymer-like objects are encountered in many nanotechnological applications and biological systems. We study the behavior of grafted polymer layers decorated by nanoparticles that are attracted to the polymers…
While recent efforts have shown how local structure plays an essential role in the dynamic heterogeneity of homogeneous glass-forming materials, systems containing interfaces such as thin films or composite materials remain poorly…
We review recent simulation studies of interfaces between immiscible homopolymer phases. Special emphasis is given to the presentation of efficient simulation techniques and powerful methods of data analysis, such as the analysis of…