Related papers: Molecular dynamics simulation of chains mobility i…
The instant crystallization of semi-crystalline polymers have become possible following the recent advances in Fast Scanning Calorimetry (FSC) and enables to make a bridge between the time scale available experimentally with those…
We extend the phase field crystal model to accommodate exact atomic configurations and vacancies by requiring the order parameter to be non-negative. The resulting theory dictates the number of atoms and describes the motion of each of…
Single-chain elasticity of polyethylene at $\theta$ point up to 90% of stretching with respect to its contour length is computed by Monte-Carlo simulation of an atomistic model in continuous space. The elasticity law together with the…
Homogeneous nucleation process of polyethylene (PE) is studied with full-atom molecular dynamic simulation. To account the complex shape with low symmetry and the peculiar intra-chain conformational order of polymer, we introduce a shape…
We study the segmental dynamics of poly(ethylene oxide) (PEO) from microscopic simulations in the neat polymer and a polymer electrolyte (PEO/LiBF$_4$) by analyzing the normal modes. We verify the applicability of the Rouse theory,…
We show that non-entangled polymers display an elastic-like behaviour at a macroscopic scale (probed at some 0.100 mm thickness) up to at least hundred degrees above the glass transition temperature. This observation, found under…
Through extensive molecular simulations we determine a phase diagram of attractive, flexible polymer chains in two and three dimensions. A surprisingly rich collection of distinct crystal morphologies appear, which can be finely tuned…
The miscibility in several polymer blend mixtures (polymethylmethacrylate/polystyrene, (1,4-cis) polyisoprene/polystyrene, and polymethylmethacrylate/polyoxyethylene) has been investigated using Molecular Dynamics simulations for atomistic…
The excitonic luminescence of an isolated polydiacetylene polymer chain in its monomer matrix is studied by micro-photoluminescence. These chains behave as perfect 1D semiconducting wires with the expected 1/$\sqrt{E}$ density of states…
Star polymers can exhibit a heterogeneous dynamical behavior due to their internal structure. In this work we employ atomistic molecular dynamics simulations to study translational motion in non-entangled polystyrene and poly(ethylene…
In this article, the crystallization of Polyethylene is investigated by the modified weighted density approximation. Also a direct correlation function of Polyethylene based on the RISM theory is used. The free energy of a Polyethylene is…
Heat transport can be modelled with a variety of approaches in real space (using molecular dynamics) or in reciprocal space (using the Boltzmann transport equation). Employing two conceptually different approaches of each type, we study…
Coupled length and time scales determine the dynamic behavior of polymers and underlie their unique viscoelastic properties. To resolve the long-time dynamics it is imperative to determine which time and length scales must be correctly…
Predicting the macroscopic mechanical behavior of polymeric materials from the micro-structural features has remained a challenge for decades. Existing theoretical models often fail to accurately capture the experimental data, due to…
This study focuses on comparing the individual polymer chain dynamics in an entangled polymeric liquid under different shear and extension rates. Polymer chains under various shear rates and extension rates were simulated using a…
To study the cooling behavior and the glass transition of polymer melts in bulk and with free surfaces a coarse-grained weakly semi-flexible polymer model is developed. Based on a standard bead spring model with purely repulsive…
In this article the one-dimensional, overdamped motion of a classical particle is considered, which is coupled to a thermal bath and is drifting in a quenched disorder potential. The mobility of the particle is examined as a function of…
We have studied the thermodynamics of isolated homopolymer chains of varying stiffness using a lattice model. A complex phase behaviour is found; phases include chain-folded `crystalline' structures, the disordered globule and the coil. It…
Combining elastic incoherent neutron scattering experiments at different resolutions with molecular dynamics simulations, we report the observation of a protein-like dynamical transition in linear chains of Poly(N-isopropylacrylamide). We…
Molecular dynamics simulation is used to investigate the crystallization of a classical two-dimensional electron system, in which electrons interact with the Coulomb repulsion. From the positional and the orientational correlation…