Luminescent tunable polydots: Charge effects in confined geometry

Wijesinghe, Sidath; Maskey, Sabina; Perahia, Dvora; Grest, Gary S.

doi:10.1063/1.4990506

Luminescent tunable polydots: Charge effects in confined geometry

Journal Article · Wed Jun 28 00:00:00 EDT 2017 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4990506· OSTI ID:1372360

Wijesinghe, Sidath ^[1]; Maskey, Sabina ^[1]; ^[1]; ^[2]

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

Long-lived soft nanoparticles, formed by conjugated polymers, constitute a new class of far-from-equilibrium responsive structures for nano-medicine. Tethering ionizable groups to the polymers enables functionality. However concurrently, the ionic groups perturb the delicate balance of interactions that governs these particles. Using fully atomistic molecular dynamics simulations, this study probed the effects of charged groups tethered to poly para phenylene ethynylene substituted by alkyl groups on the polymer conformation and dynamics in confined geometry. As a result, we find that the ionizable groups affect the entire shape of the polydots and impact the conformation and dynamics of the polymer.

View Accepted Manuscript (DOE)

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

Sponsoring Organization:: USDOE; USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC04-94AL85000; NA0003525

OSTI ID:: 1372360

Alternate ID(s):: OSTI ID: 1369325

Report Number(s):: SAND--2017-4587J; 652929

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 24 Vol. 146; ISSN JCPSA6; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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