**Project Acronym:**NanoComp

**Title:**Large scale atomistic simulations of graphene-based pyrene functionalized polymer nanocomposites

**Affiliation:**university of patras

**Pi:**Mavrantzas Vlasis

**Research Field:**engineering

Microscopic Dynamics and Topology of Polymer Rings Immersed in a Host Matrix of Longer Linear Polymers: Results from a Detailed Molecular Dynamics Simulation Study and Comparison with Experimental Data

by Papadopoulos, George D., Tsalikis, Dimitrios G. and Mavrantzas, Vlasis G.

Abstract:

We have performed molecular dynamics (MD) simulations of melt systems consisting of a small number of long ring poly(ethylene oxide) (PEO) probes immersed in a host matrix of linear PEO chains and have studied their microscopic dynamics and topology as a function of the molecular length of the host linear chains. Consistent with a recent neutron spin echo spectroscopy study (Goossen et al., Phys. Rev. Lett. 2015, 115, 148302), we have observed that the segmental dynamics of the probe ring molecules is controlled by the length of the host linear chains. In matrices of short, unentangled linear chains, the ring probes exhibit a Rouse-like dynamics, and the spectra of their dynamic structure factor resemble those in their own melt. In striking contrast, in matrices of long, entangled linear chains, their dynamics is drastically altered. The corresponding dynamic structure factor spectra exhibit a steep initial decay up to times on the order of the entanglement time τe of linear PEO at the same temperature but then they become practically time-independent approaching plateau values. The plateau values are different for different wavevectors; they also depend on the length of the host linear chains. Our results are supported by a geometric analysis of topological interactions, which reveals significant threading of all ring molecules by the linear chains. In most cases, each ring is simultaneously threaded by several linear chains. As a result, its dynamics at times longer than a few τe should be completely dictated by the release of the topological restrictions imposed by these threadings (interpenetrations). Our topological analysis did not indicate any effect of the few ring probes on the statistical properties of the network of primitive paths of the host linear chains.

Reference:

Microscopic Dynamics and Topology of Polymer Rings Immersed in a Host Matrix of Longer Linear Polymers: Results from a Detailed Molecular Dynamics Simulation Study and Comparison with Experimental Data (Papadopoulos, George D., Tsalikis, Dimitrios G. and Mavrantzas, Vlasis G.), In Polymers, volume 8, 2016.

Bibtex Entry:

@article{polym8080283, author = {Papadopoulos, George D. and Tsalikis, Dimitrios G. and Mavrantzas, Vlasis G.}, title = {Microscopic Dynamics and Topology of Polymer Rings Immersed in a Host Matrix of Longer Linear Polymers: Results from a Detailed Molecular Dynamics Simulation Study and Comparison with Experimental Data}, journal = {Polymers}, volume = {8}, year = {2016}, bibyear = {2016}, number = {8}, article number = {283}, url = {http://www.mdpi.com/2073-4360/8/8/283}, issn = {2073-4360}, abstract = {We have performed molecular dynamics (MD) simulations of melt systems consisting of a small number of long ring poly(ethylene oxide) (PEO) probes immersed in a host matrix of linear PEO chains and have studied their microscopic dynamics and topology as a function of the molecular length of the host linear chains. Consistent with a recent neutron spin echo spectroscopy study (Goossen et al., Phys. Rev. Lett. 2015, 115, 148302), we have observed that the segmental dynamics of the probe ring molecules is controlled by the length of the host linear chains. In matrices of short, unentangled linear chains, the ring probes exhibit a Rouse-like dynamics, and the spectra of their dynamic structure factor resemble those in their own melt. In striking contrast, in matrices of long, entangled linear chains, their dynamics is drastically altered. The corresponding dynamic structure factor spectra exhibit a steep initial decay up to times on the order of the entanglement time τe of linear PEO at the same temperature but then they become practically time-independent approaching plateau values. The plateau values are different for different wavevectors; they also depend on the length of the host linear chains. Our results are supported by a geometric analysis of topological interactions, which reveals significant threading of all ring molecules by the linear chains. In most cases, each ring is simultaneously threaded by several linear chains. As a result, its dynamics at times longer than a few τe should be completely dictated by the release of the topological restrictions imposed by these threadings (interpenetrations). Our topological analysis did not indicate any effect of the few ring probes on the statistical properties of the network of primitive paths of the host linear chains.}, doi = {10.3390/polym8080283}, }