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

Schnabel, Stefan; Janke, Wolfhard; Bachmann, Michael

doi:10.1016/j.jcp.2011.02.018

Cited by 41 publications

(23 citation statements)

References 24 publications

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“…These are implemented such that detailed balance is fulfilled. 29 Increasing the radius of the confining sphere leads to a fast increase of conformational entropy. Thus, the maximal translation step is coupled to the radius of the spherical confinement in order to move polymers across larger distances when the system becomes more dilute.…”

Section: Model and Methodsmentioning

confidence: 99%

Aggregation of theta-polymers in spherical confinement

Zierenberg

Mueller

Schierz

et al. 2014

The Journal of Chemical Physics

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We investigate the aggregation transition of theta polymers in spherical confinement with multicanonical simulations. This allows for a systematic study of the effect of density on the aggregation transition temperature for up to 24 monodisperse polymers. Our results for solutions in the dilute regime show that polymers can be considered isolated for all temperatures larger than the aggregation temperature, which is shown to be a function of the density. The resulting competition between single-polymer collapse and aggregation yields the lower temperature bound of the isolated chain approximation. We provide entropic and energetic arguments to describe the density dependence and finite-size effects of the aggregation transition for monodisperse solutions in finite systems. This allows us to estimate the aggregation transition temperature of dilute systems in a spherical cavity, using a few simulations of small, sufficiently dilute polymer systems.

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Section: Model and Methodsmentioning

confidence: 99%

Aggregation of theta-polymers in spherical confinement

Zierenberg

Mueller

Schierz

et al. 2014

The Journal of Chemical Physics

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“…Most of the data were produced in a single simulation by sampling a generalized "grand-multicanonical" ensemble [30]. The main goal was to avoid free energy barriers by enabling the system to change its size.…”

Section: Monte Carlo Sampling In a Generalized Ensemblementioning

confidence: 99%

“…[14], we here employ a more realistic coarse-grained model for elastic, flexible polymers with continuous, distance-dependent monomermonomer interactions based on van der Waals forces. Recently developed sophisticated simulation methodologies specific to this model [30] enable a very precise estimation of fundamental statistical quantities such as the density of states. This is essential for the careful identification of low-entropy phases that include liquid-solid and solidsolid transitions.…”

Section: Introductionmentioning

confidence: 99%

Identifying transitions in finite systems by means of partition function zeros and microcanonical inflection-point analysis: A comparison for elastic flexible polymers

et al. 2014

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For the estimation of transition points of finite elastic, flexible polymers with chain lengths from 13 to 309 monomers, we compare systematically transition temperatures obtained by the Fisher partition function zeros approach with recent results from microcanonical inflection-point analysis. These methods rely on accurate numerical estimates of the density of states, which have been obtained by advanced multicanonical Monte Carlo sampling techniques. Both the Fisher zeros method and microcanonical inflection-point analysis yield very similar results and enable the unique identification of transition points in finite systems, which is typically impossible in the conventional canonical analysis of thermodynamic quantities.

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“…We propose new structures through local updates of the Cartesian monomer coordinates, global spherical-cap updates [43], slithering snake moves, and bond-exchange moves [44].…”

Section: Simulation In the Full Conformational Spacementioning

confidence: 99%

Morphological Similarities between Single-Walled Nanotubes and Tubelike Structures of Polymers with Strong Adsorption Affinity to Nanowires

Vogel

Mutat

Adler

et al. 2013

Commun. comput. phys.

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Abstract. In their tubelike phase, nanowire-adsorbed polymers exhibit strong structural similarities to morphologies known from single-walled carbon (hexagonal) and boron (triangular) nanotubes. Since boron/boron nitride tubes require some disorder for stability the triangular polymer tubes provide a closer analog to the carbon tubes. By means of computer simulations of both two and three dimensional versions of a coarse-grained bead-spring model for the polymers, we investigate their structural properties and make a detailed comparison with structures of carbon nanotubes.

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

Cited by 41 publications

References 24 publications

Aggregation of theta-polymers in spherical confinement

Aggregation of theta-polymers in spherical confinement

Identifying transitions in finite systems by means of partition function zeros and microcanonical inflection-point analysis: A comparison for elastic flexible polymers

Morphological Similarities between Single-Walled Nanotubes and Tubelike Structures of Polymers with Strong Adsorption Affinity to Nanowires

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