Burgos-Marmol, J Javier 
ORCID: 0000-0003-1861-2657 and Patti, Alessandro
(2021)
Molecular Dynamics of Janus Nanodimers Dispersed in Lamellar Phases of a Block Copolymer.
POLYMERS, 13 (9).
1524-.
Abstract
We investigate structural and dynamical properties of Janus nanodimers (NDs) dispersed in lamellar phases of a diblock copolymer. By performing molecular dynamics simulations, we show that an accurate tuning of the interactions between NDs and copolymer blocks can lead to a close control of NDs' space distribution and orientation. In particular, NDs are preferentially found within the lamellae if enthalpy-driven forces offset their entropic counterpart. By contrast, when enthalpy-driven forces are not significant, the distribution of NDs, preferentially observed within the inter-lamellar spacing, is mostly driven by excluded-volume effects. Not only does the degree of affinity between host and guest species drive the NDs' distribution in the polymer matrix, but it also determines their space orientation. In turn, these key structural properties influence the long-time dynamics and the ability of NDs to diffuse through the polymer matrix.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | polymer nanocomposites, molecular dynamics, nanoparticles, janus, copolymer, lamellar, coarse-grained, nematic, orientational order, diffusion |
| Divisions: | Faculty of Health and Life Sciences Faculty of Health and Life Sciences > Institute of Systems, Molecular and Integrative Biology |
| Depositing User: | Symplectic Admin |
| Date Deposited: | 17 Jan 2022 10:15 |
| Last Modified: | 18 Jan 2023 21:15 |
| DOI: | 10.3390/polym13091524 |
| Open Access URL: | https://doi.org/10.3390/polym13091524 |
| Related URLs: | |
| URI: | https://livrepository.liverpool.ac.uk/id/eprint/3146999 |
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