One of the major challenges in nanomedicine is to improve nanoparticles cell selectivity and adhesion efficiency through designing functionalized nanoparticles of various shapes, sizes, and materials. Recent data on cylindrically shaped filomicelles are beginning to show non-spherical particles remarkably improved the biological properties over spherical counterpart. Despite these exciting advances, non-spherical particles have not been widely used in nanomedicine applications due to the lack of fundamental understanding and fabrication techniques. The goal of the proposed research is to uncover the shape-dependent adhesion dynamics of non- spherical nanoparticles through a multiscale modeling approach. This proposal aims to establish multiscale computational techniques for the fundamental study of the dynamic process of nanorods/nanodisks tumbling, diffusion and adhesion in various environments. The proposed modeling tool will help the elucidation of the influence of particle shape on cell targeting and adhesion under physiologically relevant flow conditions. The primary objectives of proposed work are: (1) The development of a 3D multiscale-molecular to continuum-model for the study of nanoparticle transportation and adhesion dynamics. Our recently established hydro-mechanical modeling capability for arbitrarily-shaped immersed structure adhesion dynamics enables us to study, for the first time, the full dynamics of non- spherical nanoparticle adhesion, which involves particle transportation, diffusion, tumbling, contact/adhesion initialization and firm adhesion. (2) Use the developed multiscale model to explore the shape-dependent nanoparticle targeted delivery. The influence of nanoparticle shape, size, ligand density, and flow rate on deposition process, adhesion probability, and deposition distribution will be studied systematically.
The proposed research will result in fundamental and indepth knowledge on how shape affects the transport and targeting efficacy of nanomedicine carriers, which will provide new guidance to the design of nanomedicine for better treatment of diseases in general.
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