DOI: 10.1063/1.470446. Liquid–liquid phase equilibria of symmetrical mixtures by simulation in the semigrand canonical ensemble

Liquid–liquid phase equilibria of symmetrical mixtures by simulation in the semigrand canonical ensemble

10.1063/1.470446

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We report a computer simulation study of liquid–liquid phase equilibria of symmetrical fluid mixtures. We note that it is not necessary to conduct a conventional Gibbs ensemble simulation—involving two correlated boxes—when studying this type of phase equilibria. We show that by simulation of a single box in the semigrand canonical ensemble under appropriate conditions, one obtains results which are equivalent to those obtained using the conventional Gibbs ensemble method. The new method is illustrated with an application to liquid–liquid equilibria of a symmetrical square-well binary mixture. The results of our simulations are compared with two sets of recently reported results for the same system, based on the conventional Gibbs ensemble technique. Finite-size effects are investigated in detail, in order to understand the strong system-size dependence reported for this system, over a wide range of temperatures, using the Gibbs ensemble method at constant volume. A finite-size-scaling analysis is also carried out, to check the consistency of our results in the critical region.

Bibliography

de Miguel, E., MartÃn del RÃo, E., & Telo da Gama, M. M. (1995). Liquidâliquid phase equilibria of symmetrical mixtures by simulation in the semigrand canonical ensemble. The Journal of Chemical Physics, 103(14), 6188â6196.

Authors 3

Enrique de Miguel (first)
Elvira Martín del Río (additional)
Margarida M. Telo da Gama (additional)

References 22 Referenced 53

10.1080/00268978700101491 / Mol. Phys. (1987)
10.1080/00268978800100361 / Mol. Phys. (1988)
10.1080/00268978900102651 / Mol. Phys. (1989)
10.1080/00268978900102641 / Mol. Phys. (1989)
10.1080/08927029208048258 / Mol. Simul. (1992)
{'key': '2024021015422265700_r6'}
{'key': '2024021015422265700_r7'}
10.1007/BF01133541 / Int. J. Thermophys. (1989)
10.1016/0378-3812(89)80085-8 / Fluid Phase Equilib. (1989)
10.1063/1.459894 / J. Chem. Phys. (1991)
10.1080/00268978800100743 / Mol. Phys. (1988)
{'key': '2024021015422265700_r12'}
10.1063/1.467565 / J. Chem. Phys. (1994)
10.1080/00268979300102701 / Mol. Phys. (1993)
{'key': '2024021015422265700_r15', 'first-page': '495', 'volume': '298', 'year': '1980', 'journal-title': 'Philos. Trans. R. Soc. A'} / Philos. Trans. R. Soc. A (1980)
10.1080/00268979100100961 / Mol. Phys. (1991)
{'key': '2024021015422265700_r17'}
10.1063/1.462557 / J. Chem. Phys. (1992)
10.1088/0953-8984/4/12/008 / J. Phys. Condensed Matter (1992)
{'key': '2024021015422265700_r20', 'first-page': '602', 'volume': '52', 'year': '1995', 'journal-title': 'Phys. Rev. E'} / Phys. Rev. E (1995)
{'key': '2024021015422265700_r21'}
{'key': '2024021015422265700_r22'}

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:14 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 11:44 a.m.)
Indexed	1 year, 3 months ago (May 31, 2024, 6:35 a.m.)
Issued	29 years, 10 months ago (Oct. 8, 1995)
Published	29 years, 10 months ago (Oct. 8, 1995)
Published Print	29 years, 10 months ago (Oct. 8, 1995)

Funders 0

None

BibTeX

@article{de_Miguel_1995, title={Liquid–liquid phase equilibria of symmetrical mixtures by simulation in the semigrand canonical ensemble}, volume={103}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.470446}, DOI={10.1063/1.470446}, number={14}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={de Miguel, Enrique and Martín del Río, Elvira and Telo da Gama, Margarida M.}, year={1995}, month=oct, pages={6188–6196} }

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