星形聚合物熔体的软特征：从线状链到不可穿透的纳米粒子《Nano Letters》

Soft Character of Star-Like Polymer Melts: From Linear-Like Chains to Impenetrable Nanoparticles

Petra Bačová*, Eirini Gkolfi, and Vagelis Harmandaris*

Departamento de Ciencia de los Materiales e Ingeniería Metalúrgica y Química Inorgánica, Facultad de Ciencias, IMEYMAT, Campus Universitario Río San Pedro s/n., 11510Puerto Real, Cádiz, Spain

Computation-based Science and Technology Research Center, The Cyprus Institute, 20 Constantinou Kavafi Str., 2121Nicosia, Cyprus

Institute of Applied and Computational Mathematics, Foundation for Research and Technology Hellas, GR-70013Heraklion, Crete, Greece

Nano Lett. 2023, 23, 4, 1608–1614

Publication Date: January 9, 2023

https://doi.org/10.1021/acs.nanolett.2c04213

Abstract

The importance of microscopic details in the description of the behavior of polymeric nanostructured systems, such as hairy nanoparticles, has been lately discussed via experimental and theoretical approaches. Here we focus on star polymers, which represent well-defined soft nano-objects. By means of atomistic molecular dynamics simulations, we provide a quantitative study about the effect of chemistry on the penetrability of star polymers in a melt, which cannot be considered by generic coarse-grained models. The “effective softness” estimated for two dissimilar polymers is confronted with available literature data. A consistent picture about the star penetrability can be drawn when the star internal packing is taken into consideration besides the number and the length of the star arms. These findings, together with the recently introduced two-layer model, represent a step forward in providing a fundamental understanding of the soft character of stars and guiding their design toward advanced applications, such as in all-polymer nanocomposites.

KEYWORDS:

• star polymers

• penetrability

• impenetrable region

• atomistic simulations

• colloidal-like character

SUBJECTS:

• Molecules,

• Monomers,

• Nanoparticles,

• Polymers,

• Star polymers