A Monte Carlo algorithm to study polymer translocation through nanopores. I. Theory and numerical approach

• Published in: The Journal of chemical physics Vol. 128; no. 6; p. 065103
• Main Authors: Gauthier, Michel G, Slater, Gary W
• Format: Journal Article
• Language: English
• Published: United States 14.02.2008
• Subjects: Algorithms; Models, Chemical; Monte Carlo Method; Nanostructures - chemistry; Polymers - chemistry; Porosity; Surface Properties
• ISSN: 0021-9606
• DOI: 10.1063/1.2826339

The process during which a polymer translocates through a nanopore depends on many physical parameters and fundamental mechanisms. We propose a new one-dimensional lattice Monte Carlo algorithm that integrates various effects such as the entropic forces acting on the subchains that are outside the channel, the external forces that are pulling the polymer through the pore, and the frictional effects that involve the chain and its environment. Our novel approach allows us to study the polymer as a single Brownian particle diffusing while subjected to a position-dependent force that includes both the external driving forces and the internal entropic bias. Frictional effects outside and inside the pore are also considered. This Monte Carlo method is much more efficient than other simulation methods, and it can be used to obtain scaling laws for various polymer translocation regimes. In this first part, we derive the model and describe a subtle numerical approach that gives exact results for both the escape probability and the mean translocation time (and higher moments of its distribution). The scaling laws obtained from this model will be presented and discussed in the second part of this series.