A string reaction coordinate for the folding of a polymer chain

Autor(en)

Christian Leitold, Wolfgang Lechner, Christoph Dellago

Abstrakt

We investigate the crystallization mechanism of a single, flexible homopolymer chain with short range attractions. For a sufficiently narrow attractive well, the system undergoes a first-order like freezing transition from an expanded disordered coil to a compact crystalline state. Based on a maximum likelihood analysis of committor values computed for configurations obtained by Wang-Landau sampling, we construct a non-linear string reaction coordinate for the coil-to-crystal transition. In contrast to a linear reaction coordinate, the string reaction coordinate captures the effect of different degrees of freedom controlling different stages of the transition. Our analysis indicates that a combination of the energy and the global crystallinity parameter Q(6) provide the most accurate measure for the progress of the transition. While the crystallinity paramter Q(6) is most relevant in the initial stages of the crystallization, the later stages are dominated by a decrease in the potential energy.

Organisation(en)

Computergestützte Physik und Physik der Weichen Materie

Externe Organisation(en)

Österreichische Akademie der Wissenschaften (ÖAW), Leopold-Franzens-Universität Innsbruck

Journal

Journal of Physics: Condensed Matter

Band

27

Anzahl der Seiten

6

ISSN

0953-8984

DOI

https://doi.org/10.1088/0953-8984/27/19/194126

Publikationsdatum

05-2015

Peer-reviewed

Ja

ÖFOS 2012

103036 Theoretische Physik, 103015 Kondensierte Materie, 103029 Statistische Physik

Schlagwörter

ASJC Scopus Sachgebiete

Condensed Matter Physics, Allgemeine Materialwissenschaften

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/14c0bb59-b163-44f7-81c2-4dafd6cdcb59