Folding mechanism of a polymer chain with short-range attractions

Autor(en)

Christian Leitold, Christoph Dellago

Abstrakt

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(en)

Computergestützte Physik und Physik der Weichen Materie

Journal

Journal of Chemical Physics

Band

141

Anzahl der Seiten

11

ISSN

0021-9606

DOI

https://doi.org/10.1063/1.4896560

Publikationsdatum

10-2014

Peer-reviewed

Ja

ÖFOS 2012

103023 Polymerphysik, 103029 Statistische Physik, 103036 Theoretische Physik

ASJC Scopus Sachgebiete

Allgemeine Physik und Astronomie, Physical and Theoretical Chemistry

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/9379847c-f2bc-4ba7-8313-add7a6da0ff1