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Joint Simulations of Confined Diffusion Inside Nanotubules

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Abstract:

Confined diffusion of active biological agents consisting of macromolecules inside nano-tubules is simulated with two differing approaches: a semi-continuum approach and a stochastic Langevin approach. In the first approach, the Virtual Identity Particles model (VIP) is developed to efficiently simulate the interactions between macromolecules and fluid. The effects of confinement and different surface charges are investigated in both approaches via parametric studies in an attempt to explain the sustained release experiments with clay nanotubes of 15 nm interior diameter. These halloysite clay nanotubes, loaded with macromolecules of 1∼3 nm in diameter (proteins, drugs, anticorrosion inhibitors), typically provide slow release about 5∼10 hours. Simulation results are compared with relevant established diffusion coefficients and the release rates are discussed. Results indicate that the confined diffusion coefficient in nanotubules is one to two orders smaller than that of free diffusion.

Keywords: CONFINED DIFFUSION; LANGEVIN MODEL; NANODEVICE; NUMERICAL SIMULATIONS; TWO-PHASE FLOW MODEL

Document Type: Research Article

DOI: https://doi.org/10.1166/jctn.2011.1673

Publication date: 2011-02-01

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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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