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 …

Atomistic simulation of shear flow of linear alkane and polyethylene liquids: A 50-year retrospective

BJ Edwards, MH Nafar Sefiddashti, B Khomami - Journal of Rheology, 2022 - pubs.aip.org
Atomistic simulations of alkanes and polyethylenes have grown in utility and application
over a 50-year period beginning at the earliest days of molecular dynamics research. This …

Generic three-dimensional model of freeform surface polishing with non-Newtonian fluids

WL Zhu, A Beaucamp - International Journal of Machine Tools and …, 2022 - Elsevier
Non-Newtonian fluids are being increasingly considered for application in manufacturing.
Their combination with compliant polishing techniques offers a promising approach for …

Non-Newtonian fluid based contactless sub-aperture polishing

WL Zhu, A Beaucamp - CIRP Annals, 2020 - Elsevier
Compliant polishing (eg bonnet polishing) is widely used to finish freeform surfaces.
However, direct pad/surface contact often causes scratches or embedding of abrasives …

Predicting experimental results for polyethylene by computer simulation

J Ramos, JF Vega, J Martínez-Salazar - European Polymer Journal, 2018 - Elsevier
This feature article reviews several aspects of computational approaches to polyethylene
melt and solid state properties in relation to existing experimental results. Based on 40 years …

Nonequilibrium Behaviors of Entangled Diblock Copolymers at the Entangled Polymer–Polymer Interface under Steady Shear Flow

Y Li, H Guo - The Journal of Physical Chemistry B, 2023 - ACS Publications
The slip phenomena and the individual configuration dynamics of interfacial copolymer
chains in the entangled polymer–polymer interface under fast shear flow are analyzed using …

Chain rotational dynamics in dilute polymer solutions and melts under shear flow

SH Jeong, S Cho, C Baig - Polymer, 2023 - Elsevier
We present detailed scaling characteristics of the chain rotation dynamics in shear flow for
melt and dilute linear polymer systems using extensive atomistic and coarse-grained …

Molecular dynamics simulation for evaluating fracture entropy of a polymer material under various combined stress states

N Takase, J Koyanagi, K Mori, T Sakai - Materials, 2021 - mdpi.com
Herein, the stress-state dependence of fracture entropy for a polyamide 6 material is
investigated through molecular dynamics simulations. Although previous research suggests …

Multiscale simulations of graphite-capped polyethylene melts: brownian dynamics/kinetic Monte Carlo compared to atomistic calculations and experiment

AP Sgouros, GG Vogiatzis, G Megariotis… - …, 2019 - ACS Publications
We propose a multiscale simulation strategy capable of investigating and predicting the
interfacial structure and dynamics of polymer/solid interfaces over a wide range of time and …

Effect of molecular structure in the chain mobility of dichalcogenide-based polymers with self-healing capacity

M Irigoyen, JM Matxain, F Ruipérez - Polymers, 2019 - mdpi.com
Recently, it has been shown that the reaction mechanism in self-healing diphenyl
dichalcogenide-based polymers involves the formation of sulfenyl and selenyl radicals …