Description: Advanced multicanonical Monte Carlo methods for efficient simulations of nucleation processes of polymers

This title appears in the Scientific Report : 2011

Advanced multicanonical Monte Carlo methods for efficient simulations of nucleation processes of polymers

The investigation of freezing transitions of single polymers is computationally demanding, since surface effects dominate the nucleation process. In recent studies we have systematically shown that the freezing properties of flexible, elastic polymers depend on the precise chain length. Performing m...

Personal Name(s):	Schnabel, S.
	Janke, W. / Bachmann, M.
Contributing Institute:	Theorie der Weichen Materie und Biophysik; ICS-2 Theorie der Weichen Materie und Biophysik; IAS-2
Published in:	Journal of computational physics, 230 (2011) S. 4454 - 4465
Imprint:	Orlando, Fla. Academic Press 2011
Physical Description:	4454 - 4465
DOI:	10.1016/j.jcp.2011.02.018
Document Type:	Journal Article
Research Program:	BioSoft: Makromolekulare Systeme und biologische Informationsverarbeitung
Series Title:	Journal of Computational Physics 230
Subject (ZB):	J Polymer crystallization Mackay layer Lennard-Jones cluster Conformational transition Monte Carlo computer simulation
	Publikationsportal JuSER

Please use the identifier: http://dx.doi.org/10.1016/j.jcp.2011.02.018 in citations.

The investigation of freezing transitions of single polymers is computationally demanding, since surface effects dominate the nucleation process. In recent studies we have systematically shown that the freezing properties of flexible, elastic polymers depend on the precise chain length. Performing multicanonical Monte Carlo simulations, we faced several computational challenges in connection with liquid-solid and solid-solid transitions. For this reason, we developed novel methods and update strategies to overcome the arising problems. We introduce novel Monte Carlo moves and two extensions to the multicanonical method. (C) 2011 Elsevier Inc. All rights reserved.