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Simulation of Polymers by the Monte Carlo Method using the Wang–Landau Algorithm. / Vorontsov-Velyaminov, P.N.; Volkov, N.A.; Yurchenko, A.A.; Lyubartsev, A.P.

In: Polymer Science - Series A, Vol. 52, No. 7, 2010, p. 742–760.

Research output: Contribution to journal › Article › peer-review

Harvard

Vorontsov-Velyaminov, PN, Volkov, NA, Yurchenko, AA & Lyubartsev, AP 2010, 'Simulation of Polymers by the Monte Carlo Method using the Wang–Landau Algorithm', Polymer Science - Series A, vol. 52, no. 7, pp. 742–760. https://doi.org/10.1134/S0965545X10070096

APA

Vorontsov-Velyaminov, P. N., Volkov, N. A., Yurchenko, A. A., & Lyubartsev, A. P. (2010). Simulation of Polymers by the Monte Carlo Method using the Wang–Landau Algorithm. Polymer Science - Series A, 52(7), 742–760. https://doi.org/10.1134/S0965545X10070096

Vancouver

Vorontsov-Velyaminov PN, Volkov NA, Yurchenko AA, Lyubartsev AP. Simulation of Polymers by the Monte Carlo Method using the Wang–Landau Algorithm. Polymer Science - Series A. 2010;52(7):742–760. https://doi.org/10.1134/S0965545X10070096

Author

Vorontsov-Velyaminov, P.N. ; Volkov, N.A. ; Yurchenko, A.A. ; Lyubartsev, A.P. / Simulation of Polymers by the Monte Carlo Method using the Wang–Landau Algorithm. In: Polymer Science - Series A. 2010 ; Vol. 52, No. 7. pp. 742–760.

BibTeX

@article{4d3a05c5217044418a9c974f3ab825a3,
title = "Simulation of Polymers by the Monte Carlo Method using the Wang–Landau Algorithm",
abstract = "Studies of several models of polymers with the use of a version of the Monte Carlo method—entropy sampling combined with the Wang–Landau algorithm—are presented. This approach allows derivation of the energy distribution function over a broad energy range. On the basis of this distribution various thermal characteristics of the systems are calculated in a wide temperature range: internal energy, free energy, heat capacity, average gyration radius, and mean end to end distance. For simple continuum and lattice models of free chains and rings we consider the athermal case, with eliminated overlaps, and the thermal case, when nonvalence interactions between units at finite distances are accounted for. In the framework of the proposed approaches, the models of alkanes and the simplest polypeptide, polyglycine, and the lattice model of flexible polyelectrolyte are investigated.",
author = "P.N. Vorontsov-Velyaminov and N.A. Volkov and A.A. Yurchenko and A.P. Lyubartsev",
year = "2010",
doi = "10.1134/S0965545X10070096",
language = "English",
volume = "52",
pages = "742–760",
journal = "Polymer Science - Series A",
issn = "0965-545X",
publisher = "МАИК {"}Наука/Интерпериодика{"}",
number = "7",

}

RIS

TY - JOUR

T1 - Simulation of Polymers by the Monte Carlo Method using the Wang–Landau Algorithm

AU - Vorontsov-Velyaminov, P.N.

AU - Volkov, N.A.

AU - Yurchenko, A.A.

AU - Lyubartsev, A.P.

PY - 2010

Y1 - 2010

N2 - Studies of several models of polymers with the use of a version of the Monte Carlo method—entropy sampling combined with the Wang–Landau algorithm—are presented. This approach allows derivation of the energy distribution function over a broad energy range. On the basis of this distribution various thermal characteristics of the systems are calculated in a wide temperature range: internal energy, free energy, heat capacity, average gyration radius, and mean end to end distance. For simple continuum and lattice models of free chains and rings we consider the athermal case, with eliminated overlaps, and the thermal case, when nonvalence interactions between units at finite distances are accounted for. In the framework of the proposed approaches, the models of alkanes and the simplest polypeptide, polyglycine, and the lattice model of flexible polyelectrolyte are investigated.

AB - Studies of several models of polymers with the use of a version of the Monte Carlo method—entropy sampling combined with the Wang–Landau algorithm—are presented. This approach allows derivation of the energy distribution function over a broad energy range. On the basis of this distribution various thermal characteristics of the systems are calculated in a wide temperature range: internal energy, free energy, heat capacity, average gyration radius, and mean end to end distance. For simple continuum and lattice models of free chains and rings we consider the athermal case, with eliminated overlaps, and the thermal case, when nonvalence interactions between units at finite distances are accounted for. In the framework of the proposed approaches, the models of alkanes and the simplest polypeptide, polyglycine, and the lattice model of flexible polyelectrolyte are investigated.

U2 - 10.1134/S0965545X10070096

DO - 10.1134/S0965545X10070096

M3 - Article

VL - 52

SP - 742

EP - 760

JO - Polymer Science - Series A

JF - Polymer Science - Series A

SN - 0965-545X

IS - 7

ER -

ID: 5507990