Molecular Dynamics Simulations of Evaporation-Induced Nanoparticle Assembly

Abstract

While evaporating solvent is a widely used technique to assemble nano-sized objects into desired superstructures, there has been limited work on how the assembled structures are affected by the physical aspects of the process. We present large scale molecular dynamics simulations of the evaporation-induced assembly of nanoparticles suspended in a liquid that evaporates in a controlled fashion. The quality of the nanoparticle crystal formed just below the liquid/vapor interface is found to be better at relatively slower evaporation rates, as less defects and grain boundaries appear. This trend is understood as the result of the competition between the accumulation and diffusion times of nanoparticles at the liquid/vapor interface. When the former is smaller, nanoparticles are deposited so fast at the interface that they do not have sufficient time to arrange through diffusion, which leads to the prevalence of defects and grain boundaries. Our results have important implications in understanding assembly of nanoparticles and colloids in non-equilibrium liquid environments.

8 pages, 5 figures, to appear in Journal of Chemical Physics

References in corpus (2)

• Structure and Diffusion of Nanoparticle Monolayers Floating at Liquid/Vapor Interfaces: A Molecular Dynamics Study
• Drying of a Microdroplet of Water Suspension of Nanoparticles: from Surface Aggregates to Microcrystal

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• Influence of hydrodynamic interactions on stratification in drying mixtures
• Molecular dynamics simulations of the evaporation of particle-laden droplets
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• Stratification of polymer mixtures in drying droplets: hydrodynamics and diffusion
• Control of Stratification in Drying Particle Suspensions via Temperature Gradients
• Dynamic density functional theory for drying colloidal suspensions: Comparison of hard-sphere free-energy functionals
• Modeling Solution Drying by Moving a Liquid-Vapor Interface: Method and Applications