Molecular Dynamics of Janus Nanodimers Dispersed in Lamellar Phases of a Block Copolymer

Polymers

Alessandro Patti¹  J.Javier Burgos-Mármol² 

[1] Department of Chemical Engineering and Analytical Science, The University of Manchester, The Mill. Sackville Street, Manchester M13 9PL, UK;Institute of Systems, Molecular & Integrative Biology, University of Liverpool, Crown St., Liverpool L69 7ZB, UK;

关键词: polymer nanocomposites;    molecular dynamics;    nanoparticles;    janus;    copolymer;    lamellar;   

DOI  :  10.3390/polym13091524

来源: DOAJ

【 摘 要 】

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.

【 授权许可】

Unknown