Enhanced Pulley Effect for Translocation: The Interplay of Electrostatic and Hydrodynamic Forces.

Solid-state nanopore sensors remain a promising solution to the rising global demand for genome sequencing. These single-molecule sensing technologies require single-file translocation for high resolution and accurate detection. In a previous publication, we discovered a hairpin unraveling mechanism, namely, the pulley effect, in a pressure-driven translocation system. In this paper, we further investigate the pulley effect in the presence of pressure-driven fluid flow and an opposing force provided by an electrostatic field as an approach to increase single-file capture probability. A hydrodynamic flow is used to move the polymer forward, and two oppositely charged electrostatic square loops are used to create an opposing force. By optimizing the balance between forces, we show that the single-file capture can be amplified from about 50% to almost 95%. The force location, force strength, and flow rate are used as the optimizing variables.

Dispersion and orientation patterns in nanorod-infused polymer melts.

Introducing nanorods into a polymeric matrix can enhance the physical and mechanical properties of the resulting material. In this paper, we focus on understanding the dispersion and orientation patterns of nanorods in an unentangled polymer melt, particularly as a function of nanorod concentration, using molecular dynamics simulations. The system is comprised of flexible polymer chains and multi-thread nanorods that are equilibrated in the NPT ensemble. All interactions are purely repulsive except for those between polymers and rods. Results with attractive vs repulsive polymer-rod interactions are compared and contrasted. The concentration of rods has a direct impact on the phase behavior of the system. At lower concentrations, rods phase separate into nematic clusters, whereas at higher concentrations more isotropic and less structured rod configurations are observed. A detailed examination of the conformation of the polymer chains near the rod surface shows extension of the chains along the director of the rods (especially within clusters). The dispersion and orientation of the nanorods are a result of the competition between depletion entropic forces responsible for the formation of rod clusters, the enthalpic effects that improve mixing of rods and polymer, and entropic losses of polymers interpenetrating rod clusters.

The journey of a single polymer chain to a nanopore.

For a polymer to successfully thread through a nanopore, it must first find the nanopore. This so-called capture process is typically considered as a two-stage operation consisting of the chain being delivered at the entrance of the nanopore and then insertion of one of the ends. Studying molecular dynamics-lattice Boltzmann simulations of the capture of a single polymer chain under pressure driven hydrodynamic flow, we observe that the insertion can be essentially automatic with no delay for the ends searching for the nanopore. The deformation of the chain within the converging flow area and also, the interplay between the chain elastic forces and the hydrodynamic drag play an important role in the capture of the chain by the nanopore. Along the journey to the nanopore, the chain may form folded shapes. The competition between the elastic and hydrodynamic forces results in unraveling of the folded conformations (hairpins) as the chain approaches the nanopore. Although the ends are not the only monomers that can thread into the nanopore, the unraveling process can result in much higher probability of threading by the ends.