[HTML][HTML] Studying rare events using forward-flux sampling: Recent breakthroughs and future outlook

S Hussain, A Haji-Akbari - The Journal of Chemical Physics, 2020 - pubs.aip.org
Rare events are processes that occur upon the emergence of unlikely fluctuations. Unlike
what their name suggests, rare events are fairly ubiquitous in nature, as the occurrence of …

Understanding and modeling polymers: The challenge of multiple scales

F Schmid - ACS Polymers Au, 2022 - ACS Publications
Polymer materials are multiscale systems by definition. Already the description of a single
macromolecule involves a multitude of scales, and cooperative processes in polymer …

Perspectives on the viscoelasticity and flow behavior of entangled linear and branched polymers

F Snijkers, R Pasquino, PD Olmsted… - Journal of Physics …, 2015 - iopscience.iop.org
We briefly review the recent advances in the rheology of entangled polymers and identify
emerging research trends and outstanding challenges, especially with respect to branched …

Unentangled vitrimer melts: interplay between chain relaxation and cross-link exchange controls linear rheology

RG Ricarte, S Shanbhag - Macromolecules, 2021 - ACS Publications
Vitrimers are polymer networks that engage in dynamic associative exchange reactions.
Their covalent cross-links preserve network connectivity but permit topology fluctuations …

Dynamics and Rheology of Polymer Melts via Hierarchical Atomistic, Coarse-Grained, and Slip-Spring Simulations

AF Behbahani, L Schneider, A Rissanou… - …, 2021 - ACS Publications
A hierarchical (triple scale) simulation methodology is presented for the prediction of the
dynamical and rheological properties of high molecular-weight entangled polymer melts …

Melts of linear polymers in fast flows

G Ianniruberto, G Marrucci, Y Masubuchi - Macromolecules, 2020 - ACS Publications
We report on recent progress in our understanding of the rheological behavior of polymer
melts, resulting from the work of several investigators, mostly on fast extensional flows. They …

Slip-spring model for the linear and nonlinear viscoelastic properties of molten polyethylene derived from atomistic simulations

AP Sgouros, G Megariotis, DN Theodorou - Macromolecules, 2017 - ACS Publications
Atomistic simulations have been very useful for predicting the viscoelastic properties of
polymers but face great difficulties in accessing the dynamics of dense, well entangled long …

Equation of state based slip spring model for entangled polymer dynamics

GG Vogiatzis, G Megariotis, DN Theodorou - Macromolecules, 2017 - ACS Publications
A mesoscopic, mixed particle-and field-based Brownian dynamics methodology for the
simulation of entangled polymer melts has been developed. Polymeric beads consist of …

Molecular dynamics investigation of the relaxation mechanism of entangled polymers after a large step deformation

WS Xu, JMY Carrillo, CN Lam, BG Sumpter… - ACS Macro …, 2018 - ACS Publications
The chain retraction hypothesis of the tube model for nonlinear polymer rheology has been
challenged by the recent small-angle neutron scattering (SANS) experiment (Wang, Z.; Lam …

Multichain slip-spring simulations for branch polymers

Y Masubuchi - Macromolecules, 2018 - ACS Publications
Although the tube models have attained remarkable success, development of a simulation
method for entangled branch polymer dynamics is still a challenge. In this study, the …