Related papers: Correlations between mechanical, structural, and d…
We present numerical and analytical results describing the effect of hydrodynamic interactions on the dynamics of a short polymer chain in solution. A molecular dynamics algorithm for the polymer is coupled to a direct simulation Monte…
Co-assembly of inorganic nanoparticles (NPs) and nanostructured polymer matrix represents an intricate interplay of enthalpic or entropic forces. Particle size largely affects the phase behavior of the nanocomposite. Theoretical studies…
We combine small angle scattering experiments and simulations to investigate the internal structure and interactions of composite Poly(N-isopropylacrylamide)-Poly(ethylene glycol) (PNIPAM-PEG) microgels. At low temperatures the…
We investigate the role played by the bidispersity of polymer chains on the local structure and the potential of mean force (PMF) between silica nanoparticles (NPs) in a polystyrene melt. We use the hybrid particle-field molecular dynamics…
Molecular simulations provide an effective route for investigating morphology evolution and structure-property relationship in polymer-clay nanocomposites (PCNCs) incorporating layered silicates like montmorillonite (MMT), an important…
Processes on different length scales affect the dynamics of chain molecules. In this work, we focus on structures on the scale of a monomer and investigate polyolefins, i.e. hydrocarbon chains with different small scale architectures. We…
We report extensive numerical simulations of different models of 2D polymer rings with internal elasticity. We monitor the dynamical behavior of the rings as a function of the packing fraction, to address the effects of particle deformation…
Frontal polymerization is a promising energy-saving method for rapid fabrication of polymer components with good mechanical properties. In these systems, a small energy input is sufficient to convert monomers, from a liquid or soft solid…
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…
Polymers are a primary building block in many biomaterials, often interacting with anisotropic backgrounds. While previous studies have considered polymer dynamics within nematic solvents, rarely are the the effects of anisotropic viscosity…
We study the motion of dispersed nanoprobes in entangled active-passive polymer mixtures. By comparing the two architectures of linear vs. unconcatenated and unknotted circular polymers, we demonstrate that novel, rich physics emerge. For…
Polymers and composite materials play an essential role in accelerator and detectors technology, with varying roles that range from electrical insulation and structural support to thermal management. This paper provides a general review of…
We investigate the dynamics of the collapse of a single copolymer chain, when the solvent quality is suddenly quenched from good to poor. We employ Brownian dynamics simulations of a bead-spring chain model and incorporate fluctuating…
In this chapter we review concepts and theories of polymer dynamics. We think of it as an introduction to the topic for scientists specializing in other subfields of statistical mechanics and condensed matter theory, so, for the readers…
Motivated by recent nanofluidics experiments, we use Brownian dynamics and Monte Carlo simulations to study the conformation, organization and dynamics of two polymer chains confined to a single box-like cavity. The polymers are modeled as…
The dynamics of polymer-nanoparticle (NP) mixtures, which involves multiple scales and system-specific variables, has posed a long-standing challenge on its theoretical description. In this paper, we construct a microscopic theory for…
Entangled networks of stiff biopolymers exhibit complex dynamic response, emerging from the topological constraints that neighboring filaments impose upon each other. We propose a class of reference models for entanglement dynamics of stiff…
We propose a continuum theory to model the Mullins effect, which is ubiquitously observed in polymer composites. In the theory, the softening of the materials during the stretching process is accounted for by considering the delamination of…
Polymers are increasingly used in the transport sector due to their many advantages; lightness, corrosion resistance, ease to process... However, most of them have limited mechanical properties. To improve these latter, one of the solutions…
The broad application of polymer composites in engineering demands the deep understanding of the main damage mechanisms under realistic loading conditions and the development of proper physics-based models. Towards this goal, this study…