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 …

From Ionic Nanoparticle Organic Hybrids to Ionic Nanocomposites: Structure, Dynamics, and Properties: A Review

AV Karatrantos, C Mugemana, L Bouhala, N Clarke… - Nanomaterials, 2022 - mdpi.com
Ionic nanoparticle organic hybrids have been the focus of research for almost 20 years,
however the substitution of ionic canopy by an ionic-entangled polymer matrix was …

Molecular Simulation of Covalent Adaptable Networks and Vitrimers: A Review

AV Karatrantos, O Couture, C Hesse, DF Schmidt - Polymers, 2024 - mdpi.com
Covalent adaptable networks and vitrimers are novel polymers with dynamic reversible
bond exchange reactions for crosslinks, enabling them to modulate their properties between …

[HTML][HTML] Diffusion and structure of propylene carbonate–metal salt electrolyte solutions for post-lithium-ion batteries: From experiment to simulation

AV Karatrantos, M Middendorf, DR Nosov… - The Journal of …, 2024 - pubs.aip.org
The diffusion of cations in organic solvent solutions is important for the performance of metal-
ion batteries. In this article, pulsed field gradient nuclear magnetic resonance experiments …

Solar driven thermal responsive polyionic liquid/PDDA semi-IPN hydrogel for near-room temperature membrane-free osmotic desalination

X Yuan, J Jiang, Z Zhou, H Pan, C Wang… - Chemical Engineering …, 2024 - Elsevier
The designed thermally responsive polyionic liquid (TPIL)/poly (diallyl dimethylammonium
chloride)(PDDA) hydrogel with a semi-interpenetrating (semi-IPN) structure, containing …

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 …

[PDF][PDF] Applying a generic and fast coarse-grained molecular dynamics model to extensively study the mechanical behavior of polymer nanocomposites

M Ries, J Seibert, P Steinmann, S Pfaller - Express Polymer Letters, 2022 - real.mtak.hu
The addition of nano-sized filler particles enhances the mechanical performance of
polymers. The resulting properties of the polymer nanocomposite depend on a complex …

[HTML][HTML] Impact of the unimodal molar mass distribution on the mechanical behavior of polymer nanocomposites below the glass transition temperature: A generic …

M Ries, L Laubert, P Steinmann, S Pfaller - European Journal of Mechanics …, 2024 - Elsevier
Polymer nanocomposites (PNCs) have shown great potential to meet the ever-growing
requirements of modern engineering applications. Nowadays, molecular dynamics (MD) …

Insights from modeling into structure, entanglements, and dynamics in attractive polymer nanocomposites

A Moghimikheirabadi, M Kröger, AV Karatrantos - Soft Matter, 2021 - pubs.rsc.org
Conformations, entanglements and dynamics in attractive polymer nanocomposites are
investigated in this work by means of coarse-grained molecular dynamics simulation, for …

Ionic poly (dimethylsiloxane)–silica nanocomposites: Dispersion and self-healing

C Mugemana, A Moghimikheirabadi, D Arl, F Addiego… - MRS bulletin, 2022 - Springer
Abstract Abstract Poly (dimethylsiloxane)(PDMS)-based nanocomposites have attracted
increasing attention due to their inherent outstanding properties. Nevertheless, the …