Folding mechanism of a polymer chain with short-range attractions
- Author(s)
- Christian Leitold, Christoph Dellago
- Abstract
We investigate the crystallization of a single, flexible homopolymer chain using transition path sampling. The chain consists of N identical spherical monomers evolved according to Langevin dynamics. While neighboring monomers are coupled via harmonic springs, the non-neighboring monomers interact via a hard core and a short-ranged attractive potential. For a sufficiently small interaction range λ, the system undergoes a first-order freezing transition from an expanded, disordered phase to a compact crystalline state. Using a new shooting move tailored to polymers combined with a committor analysis, we study the transition state ensemble of an N = 128 chain and search for possible reaction coordinates based on likelihood maximization. We find that typical transition states consist of a crystalline nucleus with one or more chain fragments attached to it. Furthermore, we show that the number of particles in the crystalline core is not well suited as a reaction coordinate. We then present an improved reaction coordinate, which includes information from the potential energy and the overall crystallinity of the polymer
- Organisation(s)
- Computational and Soft Matter Physics
- Journal
- Journal of Chemical Physics
- Volume
- 141
- No. of pages
- 11
- ISSN
- 0021-9606
- DOI
- https://doi.org/10.1063/1.4896560
- Publication date
- 10-2014
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103023 Polymer physics, 103029 Statistical physics, 103036 Theoretical physics
- ASJC Scopus subject areas
- General Physics and Astronomy, Physical and Theoretical Chemistry
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/9379847c-f2bc-4ba7-8313-add7a6da0ff1