Related papers: Hierarchical excluded volume screening in solution…
The phase behaviour of two-component bottle-brush polymers with fully flexible backbones under poor solvent conditions is studied via molecular-dynamics simulations, using a coarse-grained bead-spring model and side chains of up to $N=40$…
Two types of high-strength composite hydrogels possessing the structure of interpenetrating polymer networks were synthesized via free-radical polymerization of acrylamide carried out straight within the matrix of plant or bacterial…
Large bottlebrush complexes formed from the polysaccharide hyaluronan (HA) and the proteoglycan aggrecan contribute to cartilage compression resistance and are necessary for healthy joint function. A variety of mechanical forces act on…
Polymer solutions subject to pressure driven flow and in nanoscale slit pores are systematically investigated using the dissipative particle dynamics approach. We investigated the effect of molecular weight, polymer concentration and flow…
The presence of nanoparticles in a diblock copolymer leads to changes in the morphology and properties of the matrix and can produce highly organized hybrid materials. The resulting material properties depend not only on the polymer…
A coarse grained model for flexible polymers end-grafted to repulsive spherical nanoparticles is studied for various chain lengths and grafting densities under good solvent conditions, by Molecular Dynamics methods and density functional…
This study presents a computational investigation of self-assembly and rheological behaviour of multichain amphiphilic block copolymers under varying chain length, architecture, composition, and shear rate. Using Brownian dynamics (BD)…
The change of the structure of concentrated colloidal suspensions upon addition of non-adsorbing polymer is studied within a two-component, Ornstein-Zernicke based liquid state approach. The polymers' conformational degrees of freedom are…
Inspired by recent experiments on the spatial organization of bacterial chromosomes, we consider a type of "bottle brush" polymer consisting of a flexible backbone chain, to which flexible side loops are connected. We show that such a model…
Given that the physical properties of polymeric liquids extend on a wide range of lengthscales, it is computationally convenient to represent them by coarse-grained (CG) descriptions at various granularities to investigate local and global…
We study the interaction of lipid bilayers with short chain alcohols using molecular dynamics on different length scales. We use detailed atomistic modeling and modeling on the length scale where an alcohol is just an amphiphilic dimer. Our…
The screening of hydrodynamic interactions (HI) essentially affects macroscopic properties of polymeric solutions. This screening depends not only on the polymer concentration but has a dynamic nature. In the present work, a bead-spring…
We study the equilibrium properties and the wetting behavior of a simple liquid on a polymer brush, with and without presence of lubricant by multibody Dissipative Particle Dynamics simulations. The lubricant is modelled as a polymeric…
High-throughput computational screening of polymers offers a powerful way to address the imbalance between the vast number of polymers synthesised for diverse applications and the relatively small subset that can be studied using atomistic…
The effects of polymer concentration and chain length on aggregation in associative polymer solutions, are studied using self-consistent field lattice model. Only two inhomogenous morphologies, i.e. microfluctuation homogenous (MFH) and…
Polydisperse brushes obtained by reversible radical chain polymerization reaction onto a solid substrate with surface-attached initiators, are studied by means of an off-lattice Monte Carlo algorithm of living polymers (LP). Various…
We investigate the stretching response of a thick polymer model by means of extensive stochastic simulations. The computational results are synthesized in an analytic expression that characterizes how the force versus elongation curve…
The formulation of a new prism finite element is presented for the nonlinear analysis of solid shells subject to large strains and large displacements. The element is based on hierarchical, heterogeneous, and anisotropic shape functions. As…
Bladder function is typically assessed through pressure volume relations, compliance indices and flow measurements, whereas structural evaluation relies largely on qualitative imaging findings. These approaches do not formally quantify how…
Topological constraints (TCs) between polymers determine the behaviour of complex fluids such as creams, oils and plastics. Most of the polymer solutions used every day life employ linear chains; their behaviour is accurately captured by…