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Multilamellar Nanoparticles Self-Assembled from Opposite Charged Blends: Insights from Mesoscopic Simulation

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School of Chemistry and Chemical Engineering, South China University of Technology, Guangzhou 510640, P. R. China
Institute of Molecular Sciences, UMR CNRS 8214, Université Paris Sud, Orsay, France
§ Institute Galien, UMR CNRS 8612, Université Paris Sud, Chatenay Malabry, France
*E-mail: [email protected]. Tel/Fax: +86-20-87112046.
Cite this: J. Phys. Chem. C 2015, 119, 35, 20649–20661
Publication Date (Web):August 12, 2015
Copyright © 2015 American Chemical Society

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    Abstract Image

    Multilamellar nanoparticles (NPs) are spontaneously formed when mixing two components with opposite charges, meaningful for drug delivery. However, details of NPs association and mechanisms of this process remain largely unknown, due to the limitation of experimental technique. In this work, we use dissipative particle dynamics (DPD) simulation for the first time to determine the structure–property relationships of multilamellar NPs formed by charged blends. As a case study, a system with polyanionic fondparinux (Fpx) and cationic derivatives squalenoyl (CSq, including Sq+ and Sq++) in aqueous media is investigated, with a focus on the optimized formation condition and mechanism of regular spherical multilamellar NPs. In particular, we find that highly ordered multilamellar structures tend to form when the nonbonded interaction between Fpx–CSq and hydrophobic interaction contributed by CSq are well-balanced. The DPD results strongly agree with corresponding experimental results of this novel nanoparticulate drug carrier. This study could help develop promising multilamellar NPs formed by charged blends through self-assembly for drug delivery.

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