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

DOI10.1016/J.JCP.2011.02.018zbMATH Open1220.82184arXiv1207.4015OpenAlexW2136153195MaRDI QIDQ550892FDOQ550892

Authors: Stefan Schnabel, Wolfhard Janke, Michael Bachmann 

Publication date: 13 July 2011

Published in: Journal of Computational Physics (Search for Journal in Brave)

Abstract: 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.

Full work available at URL: https://arxiv.org/abs/1207.4015

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zbMATH Keywords

polymer crystallizationLennard-Jones clusterconformational transitionMackay layerMonte Carlo computer simulation

Mathematics Subject Classification ID

Statistical mechanics of polymers (82D60)

Cites Work

• Monte Carlo sampling methods using Markov chains and their applications
• Equation of State Calculations by Fast Computing Machines
• Histograms and all that
• Implementation and performance analysis of bridging Monte Carlo moves for off-lattice single chain polymers in globular states

Cited In (8)

• Information content in data sets for a nucleated-polymerization model
• Implementation and performance analysis of bridging Monte Carlo moves for off-lattice single chain polymers in globular states
• Searching for Rare Growth Factors Using Multicanonical Monte Carlo Methods
• Accelerating polymer simulation by means of tree data-structures and a parsimonious Metropolis algorithm
• Phase diagram of flexible polymers with quenched disordered charged monomers
• Large scale atomistic polymer simulations using Monte Carlo methods for parallel vector processors
• Nucleation Rate Calculation for the Phase Transition of Diblock Copolymers under Stochastic Cahn--Hilliard Dynamics
• Wang-Landau simulations with non-flat distributions

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