Monte Carlo simulations of a semi-flexible polymer chain: a first glance

Seaton, Daniel T.; Mitchell, SJ; Landau, D. P.

doi:10.1590/s0103-97332006000500006

Cited by 11 publications

(10 citation statements)

References 11 publications

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“…The flatness criterion is chosen p = 0.6 during the simulation. Each Monte Carlo sweep (MCS) consists of N monomer diffusion moves where monomers are randomly selected and then displaced a random distance within a small cubic volume . Thermodynamic quantities with reasonable statistics based on the Jack‐knife technique are estimated in a long production run consisting of 10 8 sweeps.…”

Section: Methodsmentioning

confidence: 99%

Phase Behavior of a Flexible Star Polymer Chain in Good Solvent near an Attractive Surface

Douah

Sabeur

2018

Macro Theory & Simulations

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The phase behavior of a flexible star polymer chain in good solvent near an attractive surface is investigated by multicanonical Monte Carlo simulations where the specific heat, the parallel and the perpendicular components of the gyration tensor, and the fraction of adsorbed monomers are computed. Temperature–surface attraction strength pseudo‐phase diagrams are constructed for three chain lengths (N = 31, 41, 61) with three numbers of arms (f = 3, 4, 6). The star polymer chain adopts a desorbed expanded conformation for high temperatures and low surface attraction strength. With decreasing temperature and for sufficient surface attraction strength, the star polymer chain undergoes a transition from 3D to a 2D structure. At low temperatures, the chain is mostly adsorbed for low surface attraction strength and adopts a two‐layer arrangement at high values of the latter. In this context, it is also found that the phase behavior of flexible star polymer chains in good solvent near an attractive surface is affected by the number of arms f and that a star polymer chain with a high number of arms is necessary for a precise classification of all intermediate pseudo phases.

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Section: Methodsmentioning

confidence: 99%

Phase Behavior of a Flexible Star Polymer Chain in Good Solvent near an Attractive Surface

Douah

Sabeur

2018

Macro Theory & Simulations

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“…One Monte Carlo sweep (MCS) consists of N attempted monomer displacement moves and a single attempt of each of the other types of moves. The moves are identical to those described in reference [18]. It is also important to note that an attempt was made to locate the approximate ground state energy for each chain length, insuring that the energy ranges used were reasonably appropriate in each simulation.…”

Section: Methodsmentioning

confidence: 99%

Developments in Wang-Landau simulations of a simple continuous homopolymer

Seaton¹,

Mitchell²,

Landau³

2008

Braz. J. Phys.

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The Wang-Landau method is used to study thermodynamic properties of a three-dimensional flexible homopolymer chain with continuous monomer positions. Results describing the coil-globule and solid-liquid transitions are presented for chain lengths up to N = 100. In order to elucidate the thermodynamic behavior, finite chain length effects and the influence of the energy range over which the density of states is determined are carefully analyzed. Simulation efficiency is also studied and it is shown that setting the natural logarithm of the final modification factor equal to 10 −6 is an appropriate choice for this model.

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“…Despite it was expected in coarse-grained simulations that the R g values of matrix decrease with reduction in the chains molecular weight (chains length) [20,37,38], yet the trend was not observed in case of the six chain sample, where the R g value increased thanks to the formation of an intertwined bundle of short chains. It is obvious that discovering such phenomenon is possible by simulating four different types of chain lengths and different chain numbers and also covering all the intermolecular parameters with explicit atom modeling.…”

Section: Dispersion and Aggregation Of Admmentioning

confidence: 97%