Routes for nanoparticle translocation through polymer-brush-modified nanopores

Area of Science:

• Nanotechnology
• Polymer Science
• Physical Chemistry

Background:

• Nanopore technology is crucial for sensing and separation.
• Polymer brushes modify nanopore surfaces, affecting transport.
• Understanding nanoparticle translocation is key for optimizing nanopore devices.

Purpose of the Study:

• To theoretically investigate nanoparticle translocation routes through polymer-brush modified nanopores.
• To explore the influence of particle size and polymer affinity on translocation pathways.
• To identify conditions that optimize translocation rates.

Main Methods:

• Molecular theory calculations were employed.
• Explicit consideration of molecular shape, size, conformations, and interactions.
• Three-dimensional free-energy landscapes were computed to map translocation pathways.

Main Results:

• Off-axis translocation routes, deviating from the pore's central axis, were studied for the first time.
• Decreasing particle size or increasing polymer affinity shifts translocation routes towards pore walls.
• An optimal intermediate particle size was identified for the flattest potential of mean force, maximizing translocation rates.

Conclusions:

• Particle size and polymer-brush interactions significantly dictate nanoparticle translocation pathways.
• The study provides a theoretical framework for designing nanopore systems with controlled translocation dynamics.
• Optimizing translocation rates is achievable by tuning particle size relative to polymer-brush properties.