Search results for "Reptation"
showing 10 items of 16 documents
Curve Extraction by Geodesics Fusion: Application to Polymer Reptation Analysis
2016
© Springer International Publishing Switzerland 2016. In the molecular field, researchers analyze dynamics of polymers by microscopy: several measurements such as length and curvature are performed in their studies. To achieve correct analysis they need to extract the curve representing as good as possible the observed polymer shape which is a grayscale thick curve with noise and blur. We propose, in this paper, a method to extract such a curve. A polymer chain moves in a snake-like fashion (Reptation): it can self-intersect and form several complex geometries. To efficiently extract the different geometries, we generate the curve by computing a piecewise centerline browsing the shape by ge…
Reptation and constraint release
1991
Abstract The reptation and constraint release models are discussed by considering three recent experimental examples: (1) the diffusion of hydrogenated polybutadiene in matrices of molecular weights raning between 1 ⩽ Mw / Me ⩽ 253; (2) the diffusion of polystyrene (PS) chains in matrices of star branched PS; (3) the diffusion of very long PS chains in chemically cross-linked PS-networks. It is concluded that the reptation and constraint release models are applicable, but ‘constraint release’ should be understood in a wider sense allowing for non-reptative removal of barriers to lateral chain motion. The analysis of the third example proves that lateral modes of motion have a negligible inf…
Computer Simulations for Polymer Dynamics
1991
In this paper we review recent work on the dynamics of polymeric systems using computer simulation methods. For a two-dimensional polymer melt, we show that the chains segregate and the dynamics can be described very well by the Rouse model. This simulation was carried out using the bond fluctuation Monte Carlo method. For three-dimensional (3d) melts and for the study of hydrodynamic effects, we use a molecular dynamics simulation. For 3d melts our results strongly support the concept of reptation. A detailed comparison to experiment shows that we can predict the time and length scales for the onset of reptation for a variety of polymeric liquids. For a single chain, we find the expected h…
The molecular dynamics of thermoreversible networks as studied by broadband dielectric spectroscopy
1995
Polybutadienes modified by a small number of 4-phenyl-1,2,4-triazoline-3,5-dione form thermoreversible networks via hydrogen bonding between the polar stickers. The molecular dynamics of systems with different contents of polar stickers are investigated by broadband dielectric spectroscopy in the frequency regime of 10−1–109 Hz. Unmodified polybutadiene shows two relaxation processes, the α-relaxation which is correlated to the dynamic glass transition of the polybutadiene, and a β-relaxation corresponding to a local relaxation of polybutadiene segments. In the polar functionalized systems, besides these two relaxations, an additional relaxation process (called α*) is observed, which occurs…
Dynamics of self-healing supramolecular guanine-modified poly(n-butyl methacrylate-co-hydroxyethyl methacrylate) copolymers
2020
Abstract Self-healing is a nature-inspired characteristic that is imparted in synthetic polymeric materials through the integration of reversible supramolecular bonds following different design concepts. Generally, the dynamics of supramolecular bonds regulates timescale of the self-healing process, specifically in polymeric systems with a homogeneous morphology. Herein, we explore the utility of guanine as a hydrogen bonding group to construct supramolecular polymeric systems based on poly (n-butyl methacrylate). For this purpose, we follow a three-step reaction approach, including a living radical copolymerization, deprotection of the functional comonomer, and grafting of the guanine grou…
Crossover from Rouse to Reptation Dynamics: A Molecular-Dynamics Simulation
1988
We present the results of an extensive molecular-dynamics simulation of a dense polymer system. We show for the first time that simulations are able to cover the whole regime from pure Rouse dynamics to reptation dynamics and give strong evidence of the latter. The mean square displacements clearly exhibit a ${t}^{\frac{1}{4}}$ power law. A mode analysis shows that the high-frequency modes follow the Rouse relaxation while those at lower frequency display reptation relaxation. Both quantities give the same entanglement length.
Dynamics of Dense Polymers: A Molecular Dynamics Approach
1988
The physics of polymeric materials[1, 2] is one of the most challenging problems in condensed matter physics today. It is a problem of great interest both from a fundamental viewpoint and for their various technical applications. In addition to theortical and experimental approaches, computer simulations[3–11] have played an important role in our present understanding of polymers. For static properties Monte Carlo methods have been widely used and give excellent results for static critical exponents. To investigate dynamic properties three different methods — Monte Carlo (MC)[3–7], molecular dynamics (MD)[8, 9] and Brownian dynamics methods[10] — have been used. Detailed microscopic dynamic…
Monte Carlo simulations of polymer dynamics: Recent advances
1997
A brief review is given of applications of Monte Carlo simulations to study the dynamical properties of coarse-grained models of polymer melts, emphasizing the crossover from the Rouse model toward reptation, and the glass transition. The extent to which Monte Carlo algorithms can mimic the actual chain dynamics is critically examined, and the need for the use of coarse-grained rather than fully atomistic models for such simulations is explained. It is shown that various lattice and continuum models yield qualitatively similar results, and the behavior agrees with the findings of corresponding molecular dynamics simulations and experiments, where available. It is argued that these simulatio…
The intermediate coherent scattering function of entangled polymer melts: a Monte Carlo test of des Cloizeaux' theory
1994
Using the bond fluctuation model for flexible polymer chains in a dense melt the intermediate coherent scattering function for chains containing N=200 monomers is calculated and interpreted in terms of a recent theory of des Cloizeaux. The theory yields an explicit description for the crossover from the Rouse model to the regime where reptation prevails, for the limit N→∞. While the Monte Carlo data are qualitatively compatible with this description, an accurate estimation of the tube diameter is prevented due to the onset of a diffusive decay of the scattering function, not included in the theory. For a full quantitative analysis of the Monte Carlo data (as well as of experiments on chains…
Structure and dynamics of amorphous polymers: computer simulations compared to experiment and theory
2004
This contribution considers recent developments in the computer modelling of amorphous polymeric materials. Progress in our capabilities to build models for the computer simulation of polymers from the detailed atomistic scale up to coarse-grained mesoscopic models, together with the ever-improving performance of computers, have led to important insights from computer simulations into the structural and dynamic properties of amorphous polymers. Structurally, chain connectivity introduces a range of length scales from that of the chemical bond to the radius of gyration of the polymer chain covering 2–4 orders of magnitude. Dynamically, this range of length scales translates into an even larg…