Structure of rigid polymers confined to nanoparticles: Molecular dynamics simulations insight

Maskey, Sabina; Lane, J. Matthew D.; Perahia, Dvora; Grest, Gary S.

doi:10.1021/acs.langmuir.5b04568

Title: Structure of rigid polymers confined to nanoparticles: Molecular dynamics simulations insight

Journal Article · Thu Feb 04 00:00:00 EST 2016 · Langmuir

DOI:https://doi.org/10.1021/acs.langmuir.5b04568· OSTI ID:1241371

Maskey, Sabina ^[1]; Lane, J. Matthew D. ^[2]; Perahia, Dvora ^[1]; Grest, Gary S. ^[2]

Clemson Univ., Clemson, SC (United States)
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Nanoparticles (NPs) grafted with organic layers form hybrids able to retain their unique properties through integration into the mesoscopic scale. The organic layer structure and response often determine the functionality of the hybrids on the mesoscopic length scale. Using molecular dynamics (MD) simulations, we probe the conformation of luminescent rigid polymers, dialkyl poly(p-phenylene ethynylene)s (PPE), end-grafted onto a silica nanoparticle in different solvents as the molecular weights and polymer coverages are varied. We find that, in contrast to NP-grafted flexible polymers, the chains are fully extended independent of the solvent. In toluene and decane, which are good solvents, the grafted PPEs chains assume a similar conformation to that observed in dilute solutions. In water, which is a poor solvent for the PPEs, the polymer chains form one large cluster but remain extended. The radial distribution of the chains around the core of the nanoparticle is homogeneous in good solvents, whereas in poor solvents clusters are formed independent of molecular weights and coverages. As a result, the clustering is distinctively different from the response of grafted flexible and semiflexible polymers.

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Research Organization:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC04-94AL85000

OSTI ID:: 1241371

Report Number(s):: SAND-2016-1842J; 619626

Journal Information:: Langmuir, Vol. 32, Issue 8; ISSN 0743-7463

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 8 works

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