DOI: 10.1063/1.446979. Molecular dynamics studies of complexing in binary molten salts. I. Molten MAX4

Molecular dynamics studies of complexing in binary molten salts. I. Molten MAX4

10.1063/1.446979

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Molecular dynamics calculations were carried out for molten MX, AX3, and MAX4 for four different ionic radius ratios. The aim was to emulate expected properties of binary mixtures of complexing molten salts such as chloroaluminates and fluoroyttriates. The radial distribution functions were analyzed along with the distributions of the coordination numbers and of the angles of the A–A–A, A–X–A, and X–A–X triplets; these calculations yield detailed information on the nature and extent of the species in solution. The influence of changes of cation/anion radius ratios on the overall structure as well as on the formation and stability of complexes has been examined. For the two extreme values of these ratios, the nearest neighbor coordination number of A+3 ions changed from four to about six. One of the most significant conclusions is that the structure and ordering characteristic of complexing can extend beyond the local configurations of nearest neighbors and involve more distant ions. In addition, typical behavior often ascribed in the literature to covalency is detected in these simulated purely ionic melts.

Bibliography

Saboungi, M.-L., Rahman, A., & Blander, M. (1984). Molecular dynamics studies of complexing in binary molten salts. I. Molten MAX4. The Journal of Chemical Physics, 80(5), 2141â2150.

Authors 3

Marie-Louise Saboungi (first)
A. Rahman (additional)
Milton Blander (additional)

References 20 Referenced 23

10.1063/1.1673377 / J. Chem. Phys. (1970)
10.1016/0022-1902(73)80191-5 / J. Inorg. Nucl. Chem. (1973)
10.1016/0020-1650(70)80179-9 / Inorg. Nucl. Chem. Lett. (1970)
10.1149/1.2403424 / J. Electrochem. Soc. (1973)
{'key': '2024021000262424100_r5', 'first-page': '568', 'volume': '83', 'year': '1978', 'journal-title': 'Ber. Bunsenges. Phys. Chem.'} / Ber. Bunsenges. Phys. Chem. (1978)
10.1007/BF02654140 / Metall. Trans. B (1981)
{'key': '2024021000262424100_r7'}
{'key': '2024021000262424100_r8'}
10.1063/1.438210 / J. Chem. Phys. (1979)
{'key': '2024021000262424100_r9a', 'first-page': '3510', 'volume': '75', 'year': '1981', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1981)
{'key': '2024021000262424100_r9b', 'first-page': '87', 'volume': '106', 'year': '1983', 'journal-title': 'Bull. Mineral. (France)'} / Bull. Mineral. (France) (1983)
10.1016/0022-3697(64)90159-3 / J. Phys. Chem. Solids (1964)
10.1016/0022-3697(64)90160-X / J. Phys. Chem. Solids (1964)
10.1107/S0365110X5100074X / Acta Crystallogr. (1951)
{'key': '2024021000262424100_r11a', 'first-page': '481', 'volume': '14', 'year': '1969', 'journal-title': 'Russ. J. Inorg. Chem.'} / Russ. J. Inorg. Chem. (1969)
10.1088/0022-3719/10/16/011 / J. Phys. C (1977)
{'key': '2024021000262424100_r13', 'first-page': '2384', 'volume': '72', 'year': '1979', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1979)
10.1063/1.328693 / J. Appl. Phys. (1981)
10.1039/TF9716700012 / Trans. Faraday Soc. (1971)
10.1016/0022-2860(74)87007-9 / J. Mol. Struct. (1974)

Dates

Type	When
Created	22 years, 5 months ago (Feb. 28, 2003, 12:18 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 8:48 p.m.)
Indexed	1 year, 4 months ago (April 1, 2024, 9:54 a.m.)
Issued	41 years, 5 months ago (March 1, 1984)
Published	41 years, 5 months ago (March 1, 1984)
Published Print	41 years, 5 months ago (March 1, 1984)

Funders 0

None

BibTeX

@article{Saboungi_1984, title={Molecular dynamics studies of complexing in binary molten salts. I. Molten MAX4}, volume={80}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.446979}, DOI={10.1063/1.446979}, number={5}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Saboungi, Marie-Louise and Rahman, A. and Blander, Milton}, year={1984}, month=mar, pages={2141–2150} }

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