Assembly mechanism of surface-functionalized nanocubes

Abstract

Faceted nanoparticles can be used as building blocks to assemble nanomaterials with exceptional optical and catalytic properties. Recent studies have shown that surface functionalization of such nanoparticles with organic molecules,...

Impacto en la salud causado por los nanoplásticos contenidos en alimentos y su posible atenuación mediante un proceso de bioingeniería

“…En presencia de agentes químicos (surfactantes), las propiedades superficiales e interfaciales pueden verse modificadas. La fuerza de gravedad no aplica como en macropartículas, ya que esta resulta despreciable frente a fuerzas viscosas o intermoleculares; en cuanto a las interacciones partículapartícula están dominadas por fuerzas débiles de Van der Waals, interacciones polares y electrostáticas más fuertes o interacciones covalentes (Boggiano et al, 2021;Hyun-jong & Arya, 2020;Zambrano, 2020).…”

Shear-induced structural and viscosity changes of amphiphilic patchy nanocubes in suspension

“…For example, Monte Carlo (MC) simulations of polymer-grafted nanocubes were performed to investigate the assembly mechanism in detail, and it was found that the free energy barriers between metastable states depend on the interaction strength and surface roughness of the nanocubes and steric repulsion from the grafts. 47,48 In addition, we recently investigated the equilibrium self-assembly of amphiphilic cubes and the assembly dynamics under shear using a combination of molecular dynamics (MD) and kinetic MC simulations. 49,50 Previous studies have focused on the self-assembly behavior induced by the design of nanocubes, but have not investigated the relationship between complex self-assembled structures and the resulting macroscopic properties owing to the computational complexity multiscale problems involve.…”

A multiscale approach to uncover the self-assembly of ligand-covered palladium nanocubes

“…This knowledge gap in fundamental understanding of how ligand-mediated interactions propagate to macroscopic behaviors makes it hard to decouple the role of the ligand shell versus nanoparticle core in driving self-assembly. While there have been computational efforts developed to tackle this key question, [21][22][23] they are often limited in system size due to the need to simulate the entire ligand shell coating the nanoparticle core and therefore cannot predict, a priori, the emergent self-assembly superlattices. Conversely, thermodynamic perturbation theory based approaches have been successfully employed to design co-assemblies of ligand-functionalized anisotropic nanoparticles, 12,13,15 but these efforts focus on free energy-based phase predictions and do not provide an explanation regarding how ligand-ligand interactions propagate across multiple length scales.…”