Phase behavior of the lattice restricted primitive model with nearest neighbor exclusion

Alexandre Diehl; Athanassios Z. Panagiotopoulos

doi:10.1063/1.2192498

Phase behavior of the lattice restricted primitive model with nearest neighbor exclusion

Alexandre Diehl, Athanassios Z. Panagiotopoulos

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Abstract

The global phase behavior of the lattice restricted primitive model with nearest neighbor exclusion has been studied by grand canonical Monte Carlo simulations. The phase diagram is dominated by a fluid (or charge-disordered solid) to charge-ordered solid transition that terminates at the maximum density ρ max* =2 and reduced temperature T* ≈0.29. At that point, there is a first-order phase transition between two phases of the same density, one charge-ordered, and the other charge-disordered. The liquid-vapor transition for the model is metastable, lying entirely within the fluid-solid phase envelope.

Original language	English (US)
Article number	194509
Journal	Journal of Chemical Physics
Volume	124
Issue number	19
DOIs	https://doi.org/10.1063/1.2192498
State	Published - May 21 2006

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.2192498

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title = "Phase behavior of the lattice restricted primitive model with nearest neighbor exclusion",

abstract = "The global phase behavior of the lattice restricted primitive model with nearest neighbor exclusion has been studied by grand canonical Monte Carlo simulations. The phase diagram is dominated by a fluid (or charge-disordered solid) to charge-ordered solid transition that terminates at the maximum density ρ max* =2 and reduced temperature T* ≈0.29. At that point, there is a first-order phase transition between two phases of the same density, one charge-ordered, and the other charge-disordered. The liquid-vapor transition for the model is metastable, lying entirely within the fluid-solid phase envelope.",

author = "Alexandre Diehl and Panagiotopoulos, {Athanassios Z.}",

note = "Funding Information: A.D. acknowledges financial support of the Brazilian agency CNPq—Conselho Nacional de Desenvolvimento Cient{\'i}fico e Tecnol{\'o}gico. A.Z.P. acknowledges funding by the Department of Energy, Office of Basic Energy Sciences (through Grant No. DE-FG02-01ER15121) and ACS-PRF (Grant No. 38165-AC9). We are grateful to Dr. Frank Stillinger for pointing out the existence of pure component systems that have first-order transitions with no density discontinuity. The authors would also like to thank Dr. Alina Ciach, Dr. Carlos Vega, and Dr. Antti-Pekka Hynninen for helpful comments and discussions.",

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AU - Panagiotopoulos, Athanassios Z.

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N2 - The global phase behavior of the lattice restricted primitive model with nearest neighbor exclusion has been studied by grand canonical Monte Carlo simulations. The phase diagram is dominated by a fluid (or charge-disordered solid) to charge-ordered solid transition that terminates at the maximum density ρ max* =2 and reduced temperature T* ≈0.29. At that point, there is a first-order phase transition between two phases of the same density, one charge-ordered, and the other charge-disordered. The liquid-vapor transition for the model is metastable, lying entirely within the fluid-solid phase envelope.

AB - The global phase behavior of the lattice restricted primitive model with nearest neighbor exclusion has been studied by grand canonical Monte Carlo simulations. The phase diagram is dominated by a fluid (or charge-disordered solid) to charge-ordered solid transition that terminates at the maximum density ρ max* =2 and reduced temperature T* ≈0.29. At that point, there is a first-order phase transition between two phases of the same density, one charge-ordered, and the other charge-disordered. The liquid-vapor transition for the model is metastable, lying entirely within the fluid-solid phase envelope.

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Phase behavior of the lattice restricted primitive model with nearest neighbor exclusion

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