Permeability and selectivity analysis for affinity‐based nanoparticle separation through nanochannels

Abstract

Whereas the separation by surface affinity represents an advanced technique for the separation of nanoparticles with distinct surface properties, how the interaction of particles with nanochannel impacts the separation performance is less understood. Herein, the dynamical density functional theory is employed to study the separation of two types of similar-sized particles with different surface affinities within nanochannels.We show that a proper design of the channel inner-surface, which attracts one type of particles while repelling the other, can promote the permeability and selectivity of particles. Meanwhile, the trade-off relations between permeability and selectivity are found and analyzed in nanochannels of different sizes. Based on dynamical density functional theory calculations, an extended model relating permeability to the equilibrium partition coefficient is proposed to analyze the permeability and selectivity, which displays good predictions of the transport of charged particles in comparison with experimental results. This work provides helpful insights for designing an efficient affinity-based separation of nanoparticles process through nanochannels.

Perspective: New directions in dynamical density functional theory

“…A further example is solvation dynamics [93,94], which has a long tradition as an application of DDFT [95]. Finally, DDFT can be used to study nanoparticle separation [96], the release of molecules from nanoparticles [97] or porous surfaces [98], and wound healing [99].…”

Reaction and Diffusion Coupling on Polymer-Modified Surface: Insights from Dynamic Reaction Density Functional Theory

“…However, the computations for reaction in large scale are too time-consuming. During the past decade, time-dependent density functional theory (TD-DFT) has been applied in many fields including adsorption of ions in supercapacitors, , fluid dynamics, , separation process in nanochannel, solvation dynamics in molecular solvent . Recently, the framework of dynamic reaction density functional theory (DR-DFT) has shown insightful view in RD systems for describing reaction dynamics at nanoscale .…”

Analyses of Pore-Size-Dependent Ionic Transport in Nanopores in the Presence of Concentration and Temperature Gradients

“…Therefore, the transport phenomena are affected by temperature and concentration changes. Thus far, many researchers have attempted to emulate such nanoscale transport phenomena for better engineering of artificial nanofluidic systems, such as ion channels and pumps, nanoparticle separation, desalination, and energy conversion and harvesting systems …”