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Influence of temperature on the microstructure of the lithium-ion hydration shell. A molecular dynamics description. / Egorov, A. V.; Komolkin, A. V.; Chizhik, V. I.

In: Journal of Molecular Liquids, Vol. 89, No. 1-3, 01.01.2000, p. 47-55.

Research output: Contribution to journal › Article › peer-review

Harvard

Egorov, AV, Komolkin, AV & Chizhik, VI 2000, 'Influence of temperature on the microstructure of the lithium-ion hydration shell. A molecular dynamics description', Journal of Molecular Liquids, vol. 89, no. 1-3, pp. 47-55. https://doi.org/10.1016/S0167-7322(00)90004-7

APA

Egorov, A. V., Komolkin, A. V., & Chizhik, V. I. (2000). Influence of temperature on the microstructure of the lithium-ion hydration shell. A molecular dynamics description. Journal of Molecular Liquids, 89(1-3), 47-55. https://doi.org/10.1016/S0167-7322(00)90004-7

Vancouver

Egorov AV, Komolkin AV, Chizhik VI. Influence of temperature on the microstructure of the lithium-ion hydration shell. A molecular dynamics description. Journal of Molecular Liquids. 2000 Jan 1;89(1-3):47-55. https://doi.org/10.1016/S0167-7322(00)90004-7

Author

Egorov, A. V. ; Komolkin, A. V. ; Chizhik, V. I. / Influence of temperature on the microstructure of the lithium-ion hydration shell. A molecular dynamics description. In: Journal of Molecular Liquids. 2000 ; Vol. 89, No. 1-3. pp. 47-55.

BibTeX

@article{40dfc01f99814ed3ae16b691d657a256,
title = "Influence of temperature on the microstructure of the lithium-ion hydration shell. A molecular dynamics description",
abstract = "The microstructure of lithium cation hydration shell has been studied by means of molecular dynamics simulations. The aqueous LiCl solution has been analyzed in the temperature range from -30 to 120 °C using the SPC and ST2 water models for a set of model Lennard-Jones parameters of intermolecular potentials. The results of simulations have been compared to NMR-relaxation data and concern the reorganization of the lithium-cation hydration shell with temperature variations. The obtained results show that it is necessary to modify the water model.",
author = "Egorov, {A. V.} and Komolkin, {A. V.} and Chizhik, {V. I.}",
year = "2000",
month = jan,
day = "1",
doi = "10.1016/S0167-7322(00)90004-7",
language = "English",
volume = "89",
pages = "47--55",
journal = "Journal of Molecular Liquids",
issn = "0167-7322",
publisher = "Elsevier",
number = "1-3",

}

RIS

TY - JOUR

T1 - Influence of temperature on the microstructure of the lithium-ion hydration shell. A molecular dynamics description

AU - Egorov, A. V.

AU - Komolkin, A. V.

AU - Chizhik, V. I.

PY - 2000/1/1

Y1 - 2000/1/1

N2 - The microstructure of lithium cation hydration shell has been studied by means of molecular dynamics simulations. The aqueous LiCl solution has been analyzed in the temperature range from -30 to 120 °C using the SPC and ST2 water models for a set of model Lennard-Jones parameters of intermolecular potentials. The results of simulations have been compared to NMR-relaxation data and concern the reorganization of the lithium-cation hydration shell with temperature variations. The obtained results show that it is necessary to modify the water model.

AB - The microstructure of lithium cation hydration shell has been studied by means of molecular dynamics simulations. The aqueous LiCl solution has been analyzed in the temperature range from -30 to 120 °C using the SPC and ST2 water models for a set of model Lennard-Jones parameters of intermolecular potentials. The results of simulations have been compared to NMR-relaxation data and concern the reorganization of the lithium-cation hydration shell with temperature variations. The obtained results show that it is necessary to modify the water model.

UR - http://www.scopus.com/inward/record.url?scp=0034482868&partnerID=8YFLogxK

U2 - 10.1016/S0167-7322(00)90004-7

DO - 10.1016/S0167-7322(00)90004-7

M3 - Article

AN - SCOPUS:0034482868

VL - 89

SP - 47

EP - 55

JO - Journal of Molecular Liquids

JF - Journal of Molecular Liquids

SN - 0167-7322

IS - 1-3

ER -

ID: 37036967