### Abstract

Original language | English |
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Pages (from-to) | 496–509 |

Journal | Macromolecular Theory and Simulations |

Volume | 20 |

Issue number | 7 |

DOIs | |

Publication status | Published - 2011 |

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*Macromolecular Theory and Simulations*, vol. 20, no. 7, pp. 496–509. https://doi.org/10.1002/mats.201100015

**Two-Dimensional Wang–Landau Algorithm for Osmotic Pressure Calculations in a Polyelectrolyte–Membrane System.** / Volkov, Nikolay A.; Vorontsov-Velyaminov, Pavel N.; Lyubartsev, Alexander P.

Research output

TY - JOUR

T1 - Two-Dimensional Wang–Landau Algorithm for Osmotic Pressure Calculations in a Polyelectrolyte–Membrane System

AU - Volkov, Nikolay A.

AU - Vorontsov-Velyaminov, Pavel N.

AU - Lyubartsev, Alexander P.

PY - 2011

Y1 - 2011

N2 - The Monte Carlo method based on two-dimensional entropic sampling within the Wang–Landau (WL) algorithm is applied to simulation of a continuous model of a polyelectrolyte between membrane surfaces. Membranes are presented by parallel plane surfaces holding either fixed or mobile dipoles (representing lipid headgroups). A strongly charged polyion accompanied by neutralizing counterions is placed between the membranes. Periodic boundary conditions are imposed along X-and Y-axes. The volume of the main cell is varied during the simulation by shifting one of the surfaces along Z-axis. Within two-dimensional WL sampling algorithm we obtain joint density of states as a function of energy and volume in a single run. In order to increase efficiency of our calculations we introduce a number of modifications to the original WL-approach. Various properties of the system over wide temperature and volume or pressure ranges, i.e., conformational energy, heat capacity, and free energy, are obtained from the two-dimensional

AB - The Monte Carlo method based on two-dimensional entropic sampling within the Wang–Landau (WL) algorithm is applied to simulation of a continuous model of a polyelectrolyte between membrane surfaces. Membranes are presented by parallel plane surfaces holding either fixed or mobile dipoles (representing lipid headgroups). A strongly charged polyion accompanied by neutralizing counterions is placed between the membranes. Periodic boundary conditions are imposed along X-and Y-axes. The volume of the main cell is varied during the simulation by shifting one of the surfaces along Z-axis. Within two-dimensional WL sampling algorithm we obtain joint density of states as a function of energy and volume in a single run. In order to increase efficiency of our calculations we introduce a number of modifications to the original WL-approach. Various properties of the system over wide temperature and volume or pressure ranges, i.e., conformational energy, heat capacity, and free energy, are obtained from the two-dimensional

U2 - 10.1002/mats.201100015

DO - 10.1002/mats.201100015

M3 - Article

VL - 20

SP - 496

EP - 509

JO - Macromolecular Theory and Simulations

JF - Macromolecular Theory and Simulations

SN - 1022-1344

IS - 7

ER -