Related papers: End Grafted Polymer Nanoparticles in a Polymeric M…
We determine the distribution of free ends and the monomer insertion potential in the strongly-stretched limit for regularly and statistically branched polymer brushes. We find that the end density flattens in the limit of very strong…
We model a macromolecule as an infinitely long Gaussian semi-flexible polymer chain and the conformations of the chain were realized in the nano cube using a cubic lattice. A modified version of the recursion relations is used to calculate…
We consider edge effects in grafted polymer layers under compression. For a semi-infinite brush, the penetration depth of edge effects $\xi\propto h_0(h_0/h)^{1/2}$ is larger than the natural height $h_0$ and the actual height $h$. For a…
We used a coarse-grained model to study the geometric and dynamic properties of flexible entangled polymer chains dissolved in explicit athermal solvents. Our simulations successfully reproduced the geometrical properties including the…
Fundamental understanding of macroscopic properties of polymer nanocomposites (PNCs) remains difficult due to the complex interplay of microscopic dynamics and structure, namely interfacial layer relaxations and three-dimensional…
The dynamics of a single chain tethered to an interface and in contact with a cross-linked network is examined numerically. When the network is put in contact with the tethered chain, the chain moves with dynamics that are highly…
The effect of short chain grafting on the liquid crystalline (LC) ordering of nano-crystals is investigated using molecular dynamics simulations of a coarse-grained grafted nano-rod model. Monodisperse nano-rods, with aspect ratios typical…
We study bottlebrush macromolecules in a good solvent by small-angle neutron scattering (SANS), static light scattering (SLS), and dynamic light scattering (DLS). These polymers consist of a linear backbone to which long side chains are…
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…
Extensive Monte Carlo results are presented for a lattice model of a bottle-brush polymer under good solvent or Theta solvent conditions. Varying the side chain length, backbone length, and the grafting density for a rigid straight…
Due to the complex characteristics of bottle-brush polymers, it became a challenge to develop an efficient algorithm for studying such macromolecules under various solvent conditions or some constraints in the space by using computer…
Polymer-grafted nanoparticles are versatile building blocks that self-assemble into a rich diversity of mesostructures. Coarse-grained molecular simulations have commonly accompanied experiments by resolving structure formation pathways and…
We identify the $\Gamma$-limit of a nanoparticle-polymer model as the number of particles goes to infinity and as the size of the particles and the phase transition thickness of the polymer phases approach zero. The limiting energy consists…
We investigate the effect of mobile polymer brushes on proteins embedded in biological membranes by employing both Asakura-Oosawa type of theoretical model and coarse-grained molecular dynamics simulations. The brush polymer-induced…
Using nanoparticles to impart extrinsic rippling in graphene is a relatively new method to induce strain and to tailor the properties of graphene. Here we study the structure and elastic properties of graphene grown by chemical vapour…
The adhesion between a polymer melt and substrate is studied in the presence of chemically attached chains on the substrate surface. Extensive molecular dynamics simulations have been carried out to study the effect of temperature, tethered…
The interactions between spherical colloids covered with end-grafted polymers (brushes) immersed in a polymer melt are studied theoretically. We show that attractive enthalpic interactions between the two polymer species, characterized by a…
This chapter deals with various aspects related to the adsorption of long chain-like macromolecules (polymers) onto solid surfaces. Physical aspects of the adsorption mechanism are elaborated mainly at thermodynamical equilibrium. The basic…
Experiments on magnetic nanoparticles in a viscous medium have shown that agglomerates form that display complex shapes. However, most theoretical results predict more simple, ordered shapes, such as single-particle width chains. To account…
The paper presents a short overview of the theoretical, numerical and experimental works on the critical behavior of a dilute polymer solution of long-flexible polymer chains confined in semi-infinite space restricted by a surface or in a…