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Computational Modelling of Passive Transport of Functionalized Nanoparticles by Moreno-Chaparro, Daniela; Moreno, Nicolas; Balboa-Usabiaga, Florencio; Ellero, Marco is a scholarly article available to read on EtoBox.

What is Computational Modelling of Passive Transport of Functionalized Nanoparticles about?

Functionalized nanoparticles (NPs) are complex objects present in a variety of systems ranging from synthetic grafted nanoparticles to viruses. The morphology and number of the decorating groups can vary widely between systems. Thus, the modelling of functionalized NPs typically considers simplified spherical objects as a first-order approximation. At the nanoscale label, complex hydrodynamic interactions are expected to emerge as the morphological features of the particles change, and they can be further amplified when the NPs are confined or near walls. Direct estimation of these variations can be inferred via diffusion coefficients of the NPs. However, the evaluation of the coefficients requires an improved representation of the NPs morphology to reproduce important features hidden by simplified spherical models. Here, we characterize the passive transport of free and confined functionalized nanoparticles using the Rigid Multi-Blob (RMB) method. The main advantage of RMB is its versatility to approximate the mobility of complex structures at the nanoscale with significant accuracy and reduced computational cost. In particular, we investigate the effect of functional groups distr

Author

Moreno-Chaparro, Daniela; Moreno, Nicolas; Balboa-Usabiaga, Florencio; Ellero, Marco

Published

2022

Language

EN