Constant-pressure monte carlo simulations for lattice models

A. D. Mackie; A. Z. Panagiotopoulos; D. Frenkel; S. K. Kumar

doi:10.1209/0295-5075/27/7/010

Constant-pressure monte carlo simulations for lattice models

A. D. Mackie, A. Z. Panagiotopoulos, D. Frenkel, S. K. Kumar

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21 Scopus citations

Abstract

Computer simulations of lattice systems have not been performed under constant pressure conditions since a volume change move involving the addition or removal of a whole lattice layer has a low acceptance probability. We propose a new method to improve the efficiency of the volume change move and thus allow for the simulation of lattice systems in the isothermal-isobaric ensemble. The method is shown to predict properties for lattice polymer systems in two and three dimensions in excellent agreement with thermodynamic integration results.

Original language	English (US)
Pages (from-to)	549-554
Number of pages	6
Journal	EPL
Volume	27
Issue number	7
DOIs	https://doi.org/10.1209/0295-5075/27/7/010
State	Published - Sep 1 1994
Externally published	Yes

All Science Journal Classification (ASJC) codes

General Physics and Astronomy

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10.1209/0295-5075/27/7/010

Cite this

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AU - Mackie, A. D.

AU - Panagiotopoulos, A. Z.

AU - Frenkel, D.

AU - Kumar, S. K.

PY - 1994/9/1

Y1 - 1994/9/1

N2 - Computer simulations of lattice systems have not been performed under constant pressure conditions since a volume change move involving the addition or removal of a whole lattice layer has a low acceptance probability. We propose a new method to improve the efficiency of the volume change move and thus allow for the simulation of lattice systems in the isothermal-isobaric ensemble. The method is shown to predict properties for lattice polymer systems in two and three dimensions in excellent agreement with thermodynamic integration results.

AB - Computer simulations of lattice systems have not been performed under constant pressure conditions since a volume change move involving the addition or removal of a whole lattice layer has a low acceptance probability. We propose a new method to improve the efficiency of the volume change move and thus allow for the simulation of lattice systems in the isothermal-isobaric ensemble. The method is shown to predict properties for lattice polymer systems in two and three dimensions in excellent agreement with thermodynamic integration results.

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Constant-pressure monte carlo simulations for lattice models

Abstract

All Science Journal Classification (ASJC) codes

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