Wang-Landau sampling in three-dimensional polymers

Netto, A Godoy; Silva, C. J.; Caparica, A. A.; Dickman, Ronald

doi:10.1590/s0103-97332006000500005

Cited by 22 publications

(10 citation statements)

References 11 publications

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“…In the past few decades, the thermodynamic transitions of linear polymers had been well studied through both theoretical calculations and simulations. [19][20][21][22][23][24][25][26][27][28][29][30][31][32][33][34][35][36] The phase transition of a polymer chain usually goes accompanying with the collapse of the whole macromolecule when they are in a poor solvent or the temperature is changed. During the collapse of a linear polymer chain, three types of morphologies can be observed, i.e.…”

Section: Introductionmentioning

confidence: 99%

Phase transition of a single star polymer: A Wang-Landau sampling study

Wang

2011

The Journal of Chemical Physics

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Star polymers, as an important class of nonlinear macromolecules, process special thermodynamic properties for the existence of a common connecting point. The thermodynamic transitions of a single star polymer are systematically studied with the bond fluctuation model using Wang-Landau sampling techniques. A new analysis method employing the shape factor is proposed to locate the coil-globule (CG) and liquid-crystal (LC) transitions, which shows a higher efficiency and accuracy than the canonical specific heat function. The LC transition temperature is found to obey the identical scaling law as the linear polymers. However, the CG transition temperature shifts towards the LC transition with the increasing of the arm number. The reason is that for the star polymer a lower temperature is needed for the attractive force to overcome the excluded volume effect of the polymer chain because of its high arm density. This work clearly proves the structural distinction of the linear and star polymers can only affect the CG transition while has no influence on the LC transition.

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Section: Introductionmentioning

confidence: 99%

Phase transition of a single star polymer: A Wang-Landau sampling study

Wang

2011

The Journal of Chemical Physics

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“…Like the Metropolis algorithm, it is applicable to almost all stochastic simulations. In particular the method has been used in studies of polymers [3,4,5,6] and proteins [7,8].…”

Section: Introductionmentioning

confidence: 99%

Two-dimensional lattice polymers: Adaptive windows simulations

Cunha-Netto

Dickman

Caparica

2009

Computer Physics Communications

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We report a numerical study of self-avoiding polymers on the square lattice, including an attractive potential between nonconsecutive monomers. Using Wang-Landau sampling (WLS) with adaptive windows, we obtain the density of states for chains of up to N = 300 monomers and associated thermodynamic quantities. The method enables one to simulate accurately the lowtemperature regime, which is virtually inaccessible using traditional methods. Instead of defining fixed energy windows, as in usual WLS, this method uses windows with boundaries that depend on the set of energy values on which the histogram is flat at a given stage of the simulation. Shifting the windows each time the modification factor f is reduced, we eliminate border effects that arise in simulations using fixed windows.

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“…The estimate for g(E) is refined successively, in a series of random walks. WLS has been used, for example, to simulate polymers [5,6,7,8] and proteins [9,10] and to calculate the joint density of states (JDOS) of two or more variables [11], e.g., g(E, M) of magnetic systems (M is the magnetization).…”

mentioning

confidence: 99%

“…For the sake of clarity, we consider two examples with severe border problems: a lattice polymer with attractive interactions between nonbonded nearest-neighbor monomers [5,15,16], simulated via reptation [17], and the calculation of g(E, M) in the five-state Potts model [18] on the square lattice. (We note that while the reptation method is not suitable for sampling To begin, we document the border effects that arise in fixed-window simulations of polymers, focusing on the specific heat c(T ) (calculated as usual from the variance of the energy).…”

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confidence: 99%

Improving Wang-Landau sampling with adaptive windows

et al. 2008

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Wang-Landau sampling (WLS) of large systems requires dividing the energy range into "windows" and joining the results of simulations in each window. The resulting density of states (and associated thermodynamic functions) are shown to suffer from boundary effects in simulations of lattice polymers and the five-state Potts model. Here, we implement WLS using adaptive windows.Instead of defining fixed energy windows (or windows in the energy-magnetization plane for the Potts model), the boundary positions depend on the set of energy values on which the histogram is flat at a given stage of the simulation. Shifting the windows each time the modification factor f is reduced, we eliminate border effects that arise in simulations using fixed windows. Adaptive windows extend significantly the range of system sizes that may be studied reliably using WLS.

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Wang-Landau sampling in three-dimensional polymers

Cited by 22 publications

References 11 publications

Phase transition of a single star polymer: A Wang-Landau sampling study

Phase transition of a single star polymer: A Wang-Landau sampling study

Two-dimensional lattice polymers: Adaptive windows simulations

Improving Wang-Landau sampling with adaptive windows

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