Interface structure and dynamics in polymer‐nanoparticle hybrids: a review on molecular mechanisms underlying the improved interfaces

MA Sattar - ChemistrySelect, 2021 - Wiley Online Library
In a nano‐assembly of soft polymer chains and hard filler nanoparticles (NPs), the
intermolecular interactions at the polymer‐filler interface lead to variations in viscoelastic …

Role of molecular architecture on ion transport in ethylene oxide-based polymer electrolytes

C Deng, MA Webb, P Bennington, D Sharon… - …, 2021 - ACS Publications
This work aims to develop a detailed mechanistic understanding of the role of a graft
polymer architecture on lithium ion (Li+) transport in poly (ethylene oxide)-based polymer …

Transport anomalies emerging from strong correlation in ionic liquid electrolytes

N Molinari, JP Mailoa, N Craig, J Christensen… - Journal of Power …, 2019 - Elsevier
Strong ionic interactions in concentrated ionic liquids is shown to result in significant
correlations and deviations from ideal solution behavior. We use rigorous concentrated …

Chelation-induced reversal of negative cation transference number in ionic liquid electrolytes

N Molinari, B Kozinsky - The Journal of Physical Chemistry B, 2020 - ACS Publications
Strong anion–cation interaction in lithium-salt/ionic liquid electrolytes leads to ionic
association that decreases the Li transference number, even causing it to be negative. We …

Revisiting stress–strain behavior and mechanical reinforcement of polymer nanocomposites from molecular dynamics simulations

J Shen, X Lin, J Liu, X Li - Physical Chemistry Chemical Physics, 2020 - pubs.rsc.org
Through coarse-grained molecular dynamics simulations, the effects of nanoparticle
properties, polymer–nanoparticle interactions, chain crosslinks and temperature on the …

Formation of fiber composites with an epoxy matrix: state-of-the-art and future development

IЕ Uflyand, TF Irzhak, VI Irzhak - Materials and manufacturing …, 2022 - Taylor & Francis
In this work, the analysis of the formation processes of fiber composites with an epoxy matrix
is carried out. Methods of their formation and arrangement of fibers are considered. The …

Bridging-controlled network microstructure and long-wavelength fluctuations in silica–poly (2-vinylpyridine) nanocomposites: Experimental results and theoretical …

Y Zhou, BM Yavitt, Z Zhou, V Bocharova… - …, 2020 - ACS Publications
We have performed small-angle X-ray scattering (SAXS) measurements to study the
evolution of length-scale-dependent nanoparticle (NP) correlations over a wide range of …

Ionic Polymer Nanocomposites subjected to uniaxial extension: A nonequilibrium molecular dynamics study

A Moghimikheirabadi, AV Karatrantos, M Kröger - Polymers, 2021 - mdpi.com
We explore the behavior of coarse-grained ionic polymer nanocomposites (IPNCs) under
uniaxial extension up to 800% strain by means of nonequilibrium molecular dynamics …

Theory for the elementary time scale of stress relaxation in polymer nanocomposites

Y Zhou, KS Schweizer - ACS Macro Letters, 2022 - ACS Publications
We construct a microscopic theory for the elementary time scale of stress relaxation in dense
polymer nanocomposites. The key dynamical event is proposed to involve the …

Fracture in silica/butadiene rubber: A molecular dynamics view of design–property relationships

A David, U Tartaglino, M Casalegno, G Raos - ACS Polymers Au, 2021 - ACS Publications
Despite intense investigation, the mechanisms governing the mechanical reinforcement of
polymers by dispersed nanoparticles have only been partially clarified. This is especially …