Entropic sampling of flexible polyelectrolytes within the Wang-Landau algorithm

Волков, Н. А.; Vorontsov-Vèlyaminov, P. N.; Lyubartsev, Alexander P.

doi:10.1103/physreve.75.016705

Cited by 21 publications

(34 citation statements)

References 34 publications

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“…In order to take into account the long-range electrostatic interactions in presence of periodic boundary conditions the minimal image convention was used in calculating them. It was shown in [27] that it gives for our model the same result as the Ewald summation [38] over a wide range of parameters.…”

Section: Model and Methodsmentioning

confidence: 51%

“…In this study the model of flexible star shaped polyion on a simple cubic lattice with the lattice constant a = 1 is considered. This model was originally proposed in paper [36] and later used in work [27] to study the equilibrium behavior of a polyelectrolyte chain. In our case, the star shaped polyion (for convenience, we shall call it simply a "star") is located in a cubic cell of the size d with periodic boundary conditions imposed.…”

Section: Model and Methodsmentioning

confidence: 99%

“…In the ES-WL computer experiment the density of states g(E) is calculated just as it was done in [27] (see [27] for details). The density of states obtained by this procedure allows us to calculate the canonical averages of physical characteristics over a wide temperature range with the aid of simple summation:…”

Section: Model and Methodsmentioning

confidence: 99%

“…The major aim of our study is to use this advanced sampling method to explore equilibrium properties of the star-branched polyelecrolyte over a wide possible range of temperatures within a simple lattice model [26,27], and obtain insight how the length of arms, the monomer-monomer interactions in the polyion and the concentration of the whole system determine its thermal and structural properties. An additional advantage of the used approach is that it provides a means for obtaining results over a wide range of temperatures, including the area of possible structural transitions in a single computer run.…”

Section: Introductionmentioning

confidence: 99%

“…This makes achieving of equilibrium canonical distribution more difficult; evidently for star polymers the problem becomes more severe with increasing the number of arms. In previous works, we have shown that the entropic sampling Monte Carlo method [23][24][25], modified for polymer simulations [26,27], provides the possibility to investigate conformational and thermodynamic properties of neutral polymers [26], polyelectrolyte chains [27] and uncharged star-shaped polymers [28,29] in a wide temperature range.…”

Section: Introductionmentioning

confidence: 99%

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Equilibrium properties of 3-arm star-shaped polyions: an entropic sampling Monte Carlo study

Silanteva¹,

Yurchenko²,

Vorontsov-Vèlyaminov³

et al. 2017

Nanosystems: Phys. Chem. Math.

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The entropic sampling Monte Carlo method within Wang-Landau algorithm is applied to investigate properties of a lattice model of strongly charged flexible 3-arm star-shaped polyelectrolyte. The density of states is calculated, from which the canonical properties of the system in a wide temperature range are obtained by simple integration. The effects of the arm length and the short-range monomer-monomer potential on the thermal and structural properties of star polyions are studied. We calculate such characteristics as mean square radius of gyration and its components, the radius vector of the center of mass, components of the tensor of inertia and parameters characterizing the shape of the polyion. In this work, we focus on how these characteristics are influenced by the change of the reduced temperature which, within the considered model, is a parameter combining the effect of real temperature, linear charge density and solvent dielectric permittivity. The coil-globule transition is observed in most of the considered cases, and for the polyions with the longest length of arms (24), the transition from a liquid globule to a solid-like state is observed. Comparison of polyelectrolyte models with neutral ones is given.

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Section: Model and Methodsmentioning

confidence: 51%

Section: Model and Methodsmentioning

confidence: 99%

Section: Model and Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Equilibrium properties of 3-arm star-shaped polyions: an entropic sampling Monte Carlo study

Silanteva¹,

Yurchenko²,

Vorontsov-Vèlyaminov³

et al. 2017

Nanosystems: Phys. Chem. Math.

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Behavior of a Polyion at the Charged Wall of the Same Sign in Presence of Counterions and of a System of two Equal Uncharged Polymer chains. Study by Monte Carlo Method

Antipina

Antyukhova

Yurchenko

et al. 2012

Macromolecular Symposia

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In this paper Monte Carlo simulations of two polymer systems are presented. The first system is a single polyion near the plane charged wall of the same sign with presence of counterions. The interest in studying this system is stimulated by experiments on binding of negatively charged DNA deposited on the negatively charged substrate. [1] The second system contains two non-charged polymer chains with attractive or repulsive intrachain interaction and attraction between chains in both cases. Treatment of this system is aimed at further simulation of a system of polyions as the next step. In both cases the continuous and discrete models of chains were considered and Monte Carlo simulation method within Wang-Landau algorithm was used. It allowed to obtain the energy-distribution functions that in its turn made it possible to calculate various thermal properties of the systems in a wide temperature range: thermodynamic quantities and structural characteristics (root mean-square radius of gyration, root mean-square distance between the centers of mass of two polymers).

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Thermodynamic Properties of Star Shaped Polymers Investigated with Wang‐Landau Monte Carlo Simulations

Silantyeva

Vorontsov-Vèlyaminov

2012

Macromolecular Symposia

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Entropic sampling method within Wang-Landau algorithm is used for simulation of lattice models of linear polymer chains and 6-arm star-shaped polymers. The semi-phantom (i.e. nonreversal) random walk on 3D simple cubic lattice is used as a reference system. The densities of states are obtained and on their basis the temperature dependences of internal energy, heat capacity, entropy and mean square radius of gyration are calculated. Results for stars are compared with data for linear chains.

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Entropic sampling of flexible polyelectrolytes within the Wang-Landau algorithm

Cited by 21 publications

References 34 publications

Equilibrium properties of 3-arm star-shaped polyions: an entropic sampling Monte Carlo study

Equilibrium properties of 3-arm star-shaped polyions: an entropic sampling Monte Carlo study

Behavior of a Polyion at the Charged Wall of the Same Sign in Presence of Counterions and of a System of two Equal Uncharged Polymer chains. Study by Monte Carlo Method

Thermodynamic Properties of Star Shaped Polymers Investigated with Wang‐Landau Monte Carlo Simulations

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