Related papers: The Structure and Dynamics of Flexible Polyelectro…
Photophysical aggregates are ubiquitous in many solid-state microstructures adopted by conjugated polymers, in which $\pi$ electrons interact with those in other polymer chains or those in other chromophores along the chain. These…
Magnetic composite materials i.e. elastomers, polymer gels, or polymer solutions with embedded magnetic nanoparticles are useful for many technical and bio-medical applications. However, the microscopic details of the coupling mechanisms…
Molecular dynamics simulations are used to study the local dynamics of counterion-charged polymer association at charge densities above and below the counterion condensation threshold. Surprisingly, the counterions form weakly-interacting…
We report on the linear viscoelastic properties of mixtures comprising multiarm star (as model soft colloids) and long linear chain homopolymers in a good solvent. In contrast to earlier works, we investigated symmetric mixtures (with a…
We study the nonlinear wave dynamics of one-dimensional chains of polycatenated rings. These interlocked structures support amplitude-dependent nonlinear wave propagation driven by tensile activation and internal structural flexibility,…
We use nonequilibrium molecular dynamics simulations to verify recent tube-model predictions that associative polymer networks exhibit broad stretch fluctuations during elongational flow. Simulations further show that these fluctuating…
The extensive application of surfactants motivates comprehensive and predictive theoretical studies that improve our understanding of the behaviour of these complex systems. In this study, an expression for the elastic free-energy density…
Recently phosphorene, monolayer honeycomb structure of black phosphorus, was experimentally manufactured and attracts rapidly growing interests. Here we investigate stability and electronic properties of honeycomb structure of arsenic…
The localization kinetics of a regular block-copolymer of total length $N$ and block size $M$ at a selective liquid-liquid interface is studied in the limit of strong segregation between hydrophobic and polar segments in the chain. We…
We study the effect of electrostatic interactions on the distribution function of the end-to-end distance of a single polyelectrolyte chain in a rodlike configuration. We investigate the validity of the concept of electrostatic persistence…
The persistence length of a single, strongly charged, stiff polyelectrolyte chain is investigated theoretically. Path integral formulation is used to obtain the effective electrostatic interaction between the monomers. We find significant…
A flexible scheme for decomposing the vibrational density of states in terms of pair vibrational density of states is presented. This scheme provides the linkage between the site vibrational density of states and pair vibrational density of…
We study the dynamics of overdamped Brownian particles interacting through soft pairwise potentials on a comb-like structure. Within the linearized Dean-Kawasaki framework, we characterize the particle density fluctuations by computing…
A method for homogenization of a heterogeneous (finite or periodic) elastic composite is presented. It allows direct, consistent, and accurate evaluation of the averaged overall frequency-dependent dynamic material constitutive relations.…
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…
Bead spring models for polymers in solution are nonlinear if either the finite extensibility of the polymer, excluded volume effects or hydrodynamic interactions between polymer segments are taken into account. For such models we use a…
The dynamical behavior of an acoustic polaron in typical non-degenerate conjugated polymer, polydiacetylene, is numerically studied by using Su-Schrieffer-Heeger's model for the one dimensional electron-lattice system. It is confirmed that…
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…
The aim of this paper is to compare results from lattice-Boltzmann and Brownian dynamics simulations of linear chain molecules. We have systematically varied the parameters that may affect the accuracy of the lattice-Boltzmann simulations,…
The shape of semiflexible polymer rings is studied over their whole range of flexibility. Investigating the joint distribution of asphericity and nature of asphericity as well as their respective averages we find two distinct shape regimes…