Article

# Translocation of a heterogeneous polymer.

Department of Polymer Science and Engineering, University of Massachusetts, Amherst, Massachusetts 01003, USA.

The Journal of Chemical Physics (Impact Factor: 3.12). 08/2012; 137(6):064904. DOI: 10.1063/1.4742970 Source: PubMed

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**ABSTRACT:**Polymer translocation into adsorbing nanopores is studied by using the Fokker-Planck equation of chain diffusion along the energy landscape calculated with Monte Carlo simulations using the incremental gauge cell method. The free energy profile of a translocating chain was found by combining two independent sub-chains, one free but tethered to a hard wall, and the other tethered inside an adsorbing pore. Translocation dynamics were revealed by application of the Fokker-Planck equation for normal diffusion. Adsorption of polymer chains into nanopores involves a competition of attractive adsorption and repulsive steric hindrance contributions to the free energy. Translocation times fell into two regimes depending on the strength of the adsorbing pore. In addition, we found a non-monotonic dependence of translocation times with increasing adsorption strength, with sharp peak associated with local free energy minima along the translocation coordinate.The Journal of Chemical Physics 10/2012; 137(14):144903. · 3.12 Impact Factor - [Show abstract] [Hide abstract]

**ABSTRACT:**Monte Carlo (MC) simulations are used to study the dynamics of polymer translocation through a nanopore in the limit where the translocation rate is sufficiently slow that the polymer maintains a state of conformational quasi-equilibrium. The system is modeled as a flexible hard-sphere chain that translocates through a cylindrical hole in a hard flat wall. In some calculations, the nanopore is connected at one end to a spherical cavity. Translocation times are measured directly using MC dynamics simulations. For sufficiently narrow pores, translocation is sufficiently slow that the mean translocation time scales with polymer length N according to 〈τ〉 ∝ (N - Np)(2), where Np is the average number of monomers in the nanopore; this scaling is an indication of a quasi-static regime in which polymer-nanopore friction dominates. We use a multiple-histogram method to calculate the variation of the free energy with Q, a coordinate used to quantify the degree of translocation. The free energy functions are used with the Fokker-Planck formalism to calculate translocation time distributions in the quasi-static regime. These calculations also require a friction coefficient, characterized by a quantity Neff, the effective number of monomers whose dynamics are affected by the confinement of the nanopore. This was determined by fixing the mean of the theoretical distribution to that of the distribution obtained from MC dynamics simulations. The theoretical distributions are in excellent quantitative agreement with the distributions obtained directly by the MC dynamics simulations for physically meaningful values of Neff. The free energy functions for narrow-pore systems exhibit oscillations with an amplitude that is sensitive to the nanopore length. Generally, larger oscillation amplitudes correspond to longer translocation times.The Journal of Chemical Physics 05/2013; 138(17):174902. · 3.12 Impact Factor - [Show abstract] [Hide abstract]

**ABSTRACT:**We investigate the effectiveness of charge patterns along a nanopore on translocation dynamics of a flexible polyelectrolyte. We perform a three dimensional Langevin dynamics simulation of a uniformly charged flexible polyelectrolyte translocating under uniform external electric field through a solid-state nanopore. We maintain the total charge along the pore to be constant, while varying its distribution by placing alternate charged and uncharged sections of different lengths along the pore length. Longest average translocation time is observed for a pattern corresponding to an optimum section length, with a major delay in the translocation time during the pore ejection stage. This optimum section length is independent of lengths of polyelectrolyte and pore within the range studied. A theory based on the Fokker-Planck formalism is found to successfully describe the observed trends with reasonable quantitative agreement.The Journal of Chemical Physics 04/2014; 140(13):135102. · 3.12 Impact Factor

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