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

P.N. Vorontsov-Velyaminov, N.A. Volkov, A.A. Yurchenko, A.P. Lyubartsev

Research output

9 Citations (Scopus)

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.
Original languageEnglish
Pages (from-to)742–760
JournalPolymer Science - Series A
Volume52
Issue number7
DOIs
Publication statusPublished - 2010

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Polymers
Monte Carlo methods
Alkanes
Polypeptides
Polyelectrolytes
Paraffins
Free energy
Specific heat
Distribution functions
Sampling
Peptides
Temperature
Hot Temperature
polyglycine

Cite this

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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.",
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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.

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