DOI: 10.1063/1.450391. Short range effective potentials for ionic fluids

Short range effective potentials for ionic fluids

10.1063/1.450391

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

It is shown that the structure of a simple ionic liquid, potassium chloride, can be reproduced in computer simulations using short range effective pair (SHREP) potentials of a simple form. Aside from the balance between like and unlike particle interactions, the important parameters determining the structure are the depth ε and the position r0 of the unlike particle pair energy minimum. The results demonstrate that the long range ordering characteristic of ionic liquids is not a consequence of the long range of Coulomb interactions. It is further shown that first order perturbation theory can be used accurately to calculate the thermodynamic properties of an ionic liquid from a corresponding reference liquid generated using a SHREP potential. These results can be generalized to explain deviations from the Reiss–Mayer–Katz corresponding states law for alkali halides and suggest an alternative scheme, effective depth reduction (EDR), based on values of ε for the gas phase ion pairs.

Bibliography

Clarke, J. H. R., Smith, W., & Woodcock, L. V. (1986). Short range effective potentials for ionic fluids. The Journal of Chemical Physics, 84(4), 2290â2294.

Authors 3

J. H. R. Clarke (first)
W. Smith (additional)
L. V. Woodcock (additional)

References 27 Referenced 45

10.1063/1.1731031 / J. Chem. Phys. (1960)
10.1039/TF9716700012 / J. Chem. Soc. Faraday Trans. 2 (1971)
10.1016/0009-2614(71)80281-6 / Chem. Phys. Lett. (1971)
10.1080/00018737600101392 / Adv. Phys. (1976)
{'key': '2024021003022465300_r5', 'first-page': '1357', 'volume': '28', 'year': '1974', 'journal-title': 'Mol. Phys.'} / Mol. Phys. (1974)
10.1088/0022-3719/4/18/009 / J. Phys. C (1971)
10.1051/jphys:01975003602019100 / J. Phys. (Paris) (1975)
10.1080/14786437608222045 / Philos. Mag. (1976)
{'key': '2024021003022465300_r9'}
10.1080/00107518308219061 / Contemp. Phys. (1983)
10.1111/j.1749-6632.1960.tb42753.x / Ann. N. Y. Acad. Sci. (1960)
10.1039/f19817701981 / J. Chem. Soc. Faraday Trans. 1 (1981)
{'key': '2024021003022465300_r13'}
10.1088/0022-3719/15/24/009 / J. Phys. C (1982)
{'key': '2024021003022465300_r15'}
10.1039/tf9625800499 / Trans. Faraday Soc. (1962)
10.1080/00268977900101051 / Mol. Phys. (1979)
{'key': '2024021003022465300_r18'}
10.1080/00268978400100801 / Mol. Phys. (1984)
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10.1021/i160039a013 / Ind. Eng. Chem. Fund. (1971)
10.1016/0378-4363(75)90027-3 / Physica B (1975)
10.1063/1.433596 / J. Chem. Phys. (1976)
10.1039/f29747001405 / J. Chem. Soc. Faraday Trans. 2 (1974)
{'key': '2024021003022465300_r27'}

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 9 a.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 11:21 p.m.)
Indexed	3 months, 2 weeks ago (May 19, 2025, 8:29 p.m.)
Issued	39 years, 6 months ago (Feb. 15, 1986)
Published	39 years, 6 months ago (Feb. 15, 1986)
Published Print	39 years, 6 months ago (Feb. 15, 1986)

Funders 0

None

BibTeX

@article{Clarke_1986, title={Short range effective potentials for ionic fluids}, volume={84}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.450391}, DOI={10.1063/1.450391}, number={4}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Clarke, J. H. R. and Smith, W. and Woodcock, L. V.}, year={1986}, month=feb, pages={2290–2294} }

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