Dynamics of polymer segments, polymer chains, and nanoparticles in polymer nanocomposite melts: A review

EJ Bailey, KI Winey - Progress in Polymer Science, 2020 - Elsevier
The addition of nanoparticles (NPs) to a polymer matrix, forming a polymer nanocomposite
(PNC), is known to alter the microscopic dynamic processes of both species which leads to …

Dissipative particle dynamics simulations in colloid and Interface science: A review

KP Santo, AV Neimark - Advances in colloid and interface science, 2021 - Elsevier
Dissipative particle dynamics (DPD) is one of the most efficient mesoscale coarse-grained
methodologies for modeling soft matter systems. Here, we comprehensively review the …

The Z1+ package: Shortest multiple disconnected path for the analysis of entanglements in macromolecular systems

M Kröger, JD Dietz, RS Hoy, C Luap - Computer Physics Communications, 2023 - Elsevier
This paper describes and provides Z1+, the successor of the Z-and Z1-codes for topological
analyses of mono-and polydisperse entangled linear polymeric systems, in the presence or …

Challenges in multiscale modeling of polymer dynamics

Y Li, BC Abberton, M Kröger, WK Liu - Polymers, 2013 - mdpi.com
The mechanical and physical properties of polymeric materials originate from the interplay of
phenomena at different spatial and temporal scales. As such, it is necessary to adopt …

Modeling of polymer structure and conformations in polymer nanocomposites from atomistic to mesoscale: A Review

A Karatrantos, N Clarke, M Kröger - Polymer reviews, 2016 - Taylor & Francis
Over the past two decades polymer nanocomposites have received tremendous interest
from industry and academia due to their advanced properties comparative to polymer …

Chemical bond scission and physical slippage in the Mullins effect and fatigue behavior of elastomers

H Wan, K Gao, S Li, L Zhang, X Wu, X Wang… - Macromolecules, 2019 - ACS Publications
Understanding the molecular mechanism of mechanical response under a cyclic loading is
of fundamental importance in designing high-performance elastomers with a long service …

Anomalous diffusion in fractal globules

MV Tamm, LI Nazarov, AA Gavrilov, AV Chertovich - Physical review letters, 2015 - APS
The fractal globule state is a popular model for describing chromatin packing in eukaryotic
nuclei. Here we provide a scaling theory and dissipative particle dynamics computer …

Entanglement reduction and anisotropic chain and primitive path conformations in polymer melts under thin film and cylindrical confinement

DM Sussman, WS Tung, KI Winey, KS Schweizer… - …, 2014 - ACS Publications
We simulate and theoretically analyze the properties of entangled polymer melts confined in
thin film and cylindrical geometries. Macromolecular-scale conformational changes are …

Modeling of entangled polymer diffusion in melts and nanocomposites: A review

A Karatrantos, RJ Composto, KI Winey, M Kröger… - Polymers, 2019 - mdpi.com
This review concerns modeling studies of the fundamental problem of entangled
(reptational) homopolymer diffusion in melts and nanocomposite materials in comparison to …

Polymer conformations in polymer nanocomposites containing spherical nanoparticles

A Karatrantos, N Clarke, RJ Composto, KI Winey - Soft Matter, 2015 - pubs.rsc.org
We investigate the effect of various spherical nanoparticles on chain dimensions in polymer
melts for high nanoparticle loading which is larger than the percolation threshold, using …