A string reaction coordinate for the folding of a polymer chain. (20th May 2015)

• Record Type: Journal Article
• Authors: Leitold, Christian; Lechner, Wolfgang; Dellago, Christoph
• Is Part Of: Journal of physics. Volume 27:Number 19(2015)
• Page Start: 73
• Publication Date: 2015-05-20
• Subjects: Condensed matter -- Periodicals; Matière condensée -- Périodiques; Vaste stoffen; Vloeistoffen; Natuurkunde; Electronic journals; Computer network resources; 530.4105
• DOI: 10.1088/0953-8984/27/19/194126
• Languages: English
• ISSNs: 0953-8984

Abstract

<abstract> <title>Abstract</title> <p>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 <italic>Q</italic>₆ provide the most accurate measure for the progress of the transition. While the crystallinity paramter <italic>Q</italic>₆ is most relevant in the initial stages of the crystallization, the later stages are dominated by a decrease in the potential energy.</p> </abstract>