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

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• 作者：Stefan Schnabel^a ; ^{stefanschnabel@physast.uga.edu"" rel=""nofollow} ; Wolfhard Janke^b ; ^{Wolfhard.Janke@itp.uni-leipzig.de"" rel=""nofollow} ; Michael Bachmann^c ; ^{m.bachmann@fz-juelich.de"" rel=""nofollow}
• 关键词：Polymer crystallization ; Mackay layer ; Lennard– ; Jones cluster ; Conformational transition ; Monte Carlo computer simulation
• 刊名：Journal of Computational Physics
• 出版年：2011
• 出版时间：1 June 2011
• 年：2011
• 卷：230
• 期：12
• 页码：4454-4465
• 全文大小：1203 K

文摘

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.