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 …

Dynamics of nanoparticles in polydisperse polymer networks: From free diffusion to hopping

V Sorichetti, V Hugouvieux, W Kob - Macromolecules, 2021 - ACS Publications
Using molecular dynamics simulations, we study the static and dynamic properties of
spherical nanoparticles (NPs) embedded in a disordered and polydisperse polymer …

Calculating diffusion coefficients from molecular dynamics simulations for foam extrusion modelling of polypropylene with CO2, N2 and ethanol

F Melzer, R Breuer, R Dahlmann… - Journal of Cellular …, 2022 - journals.sagepub.com
In foaming processes, the blowing agent has a significant influence on the material
behaviour and the necessary processing parameters. Low-density polypropylene foam …

Structure and dynamics of a polymer–nanoparticle composite: Effect of nanoparticle size and volume fraction

V Sorichetti, V Hugouvieux, W Kob - Macromolecules, 2018 - ACS Publications
We use molecular dynamics simulations to study a semidilute, unentangled polymer solution
containing well-dispersed, weakly attractive nanoparticles (NP) of size (σ N) smaller than the …

Scale-dependent miscibility of polylactide and polyhydroxybutyrate: molecular dynamics simulations

AD Glova, SG Falkovich, DI Dmitrienko… - …, 2018 - ACS Publications
Miscibility of polylactide (PLA) and polyhydroxybutyrate (PHB) is studied by the microsecond
atomistic molecular dynamics (MD) simulations for the first time. The model and the …

Diffusion behavior of water molecules in binary mixed vegetable oils under the synergistic effect of temperature and nano-TiO2

B Chen, Z Du, Z Su, M Ma, C Tang - Colloids and Surfaces A …, 2023 - Elsevier
Temperature and water are two important factors affecting the insulating properties of power
insulating oil. Meanwhile, nanoparticles have received attention from researchers as the …

Adsorption and diffusion of methane and carbon dioxide in amorphous regions of cross-linked polyethylene: a molecular simulation study

Y Yang, AK Narayanan Nair, S Sun - Industrial & Engineering …, 2019 - ACS Publications
We perform Monte Carlo (MC) and molecular dynamics (MD) simulations to study the
adsorption and diffusion properties of methane and CO2 in cross-linked polyethylene in the …

Effect of water on the diffusion of small molecular weight acids in nano-SiO2 modified insulating oil

J Zhang, C Tang, Q Qiu, L Yang - Journal of Molecular Liquids, 2020 - Elsevier
The diffusion of water and organic acids in insulation affects each other. This effect is more
complicated for the situation of nano-SiO 2 modified insulating oil than for traditional oil …

Effects of different functional groups in graphene nanofiber on the mechanical property of polyvinyl alcohol composites by the molecular dynamic simulations

Y Wang, G Yang, W Wang, S Zhu, L Guo… - Journal of Molecular …, 2019 - Elsevier
Polyvinyl alcohol (PVA) matrix composites reinforced by functional graphene nanofiber
(FGF) characterized by different functional groups were investigated to identify the …

Targeted modulation of protein liquid–liquid phase separation by evolution of amino-acid sequence

SM Lichtinger, A Garaizar… - PLOS Computational …, 2021 - journals.plos.org
Rationally and efficiently modifying the amino-acid sequence of proteins to control their
ability to undergo liquid–liquid phase separation (LLPS) on demand is not only highly …