Local Structure and Molecular Mobility in Ternary SystemLiNO3–NaNO3–H2O at Room Temperature, According to Data from Molecular Dynamics Simulation

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Local Structure and Molecular Mobility in Ternary SystemLiNO3–NaNO3–H2O at Room Temperature, According to Data from Molecular Dynamics Simulation. / Egorova, M.I.; Egorov, A. V. ; Baranauskaite, V. E. ; Chizhik, V. I. .

в: Russian Journal of Physical Chemistry A, Том 96, № 7, 2022, стр. 1433–1438.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

BibTeX

@article{e668b3b17c7c4e94ba96429a87b51fbb,

title = "Local Structure and Molecular Mobility in Ternary SystemLiNO3–NaNO3–H2O at Room Temperature, According to Data from Molecular Dynamics Simulation",

abstract = "An integrated approach is used to study the local structure and molecular mobility in the ternary system LiNO3–NaNO3–H2O. Coefficients of self-diffusion are measured via NMR on 1H and 7Li nuclei for a binary aqueous solution of LiNO3 and two series of a ternary solution. It is found that when 0.5 mol/kg NaNO3 is added, the mobility of lithium cations and water molecules is virtually the same as in the binary solution of LiNO3. This effect is studied by means of molecular dynamics. The structure of the solution at the molecular level is considered in detail with quantitative analysis of variants of the composition of the solvate shells of ions. It is established that adding NaNO3 salt to the lithium solution in the considered range of concentrations has a fairly weak effect on the solvation of lithium cations. When 0.5 mol/kg NaNO3 is added, the local environment of the lithium cation is virtually the same as the one in the binary solution of LiNO3, and the resulting excess of nitrate anions is predominantly redistributed to structures formed in the local environment of sodium cations.",

keywords = "molecular dynamics, aqueous electrolyte solutions, ternary solutions, ion solvation, coefficients of self-diffusion, local microstructure",

author = "M.I. Egorova and Egorov, {A. V.} and Baranauskaite, {V. E.} and Chizhik, {V. I.}",

note = "Egorova, M.I., Egorov, A.V., Baranauskaite, V.E. et al. Local Structure and Molecular Mobility in Ternary System LiNO3–NaNO3–H2O at Room Temperature, According to Data from Molecular Dynamics Simulation. Russ. J. Phys. Chem. 96, 1433–1438 (2022). https://doi.org/10.1134/S0036024422070093",

year = "2022",

language = "English",

volume = "96",

pages = "1433–1438",

journal = "Russian Journal of Physical Chemistry A",

issn = "0036-0244",

publisher = "МАИК {"}Наука/Интерпериодика{"}",

number = "7",

}

RIS

TY - JOUR

T1 - Local Structure and Molecular Mobility in Ternary SystemLiNO3–NaNO3–H2O at Room Temperature, According to Data from Molecular Dynamics Simulation

AU - Egorova, M.I.

AU - Egorov, A. V.

AU - Baranauskaite, V. E.

AU - Chizhik, V. I.

N1 - Egorova, M.I., Egorov, A.V., Baranauskaite, V.E. et al. Local Structure and Molecular Mobility in Ternary System LiNO3–NaNO3–H2O at Room Temperature, According to Data from Molecular Dynamics Simulation. Russ. J. Phys. Chem. 96, 1433–1438 (2022). https://doi.org/10.1134/S0036024422070093

PY - 2022

Y1 - 2022

N2 - An integrated approach is used to study the local structure and molecular mobility in the ternary system LiNO3–NaNO3–H2O. Coefficients of self-diffusion are measured via NMR on 1H and 7Li nuclei for a binary aqueous solution of LiNO3 and two series of a ternary solution. It is found that when 0.5 mol/kg NaNO3 is added, the mobility of lithium cations and water molecules is virtually the same as in the binary solution of LiNO3. This effect is studied by means of molecular dynamics. The structure of the solution at the molecular level is considered in detail with quantitative analysis of variants of the composition of the solvate shells of ions. It is established that adding NaNO3 salt to the lithium solution in the considered range of concentrations has a fairly weak effect on the solvation of lithium cations. When 0.5 mol/kg NaNO3 is added, the local environment of the lithium cation is virtually the same as the one in the binary solution of LiNO3, and the resulting excess of nitrate anions is predominantly redistributed to structures formed in the local environment of sodium cations.

AB - An integrated approach is used to study the local structure and molecular mobility in the ternary system LiNO3–NaNO3–H2O. Coefficients of self-diffusion are measured via NMR on 1H and 7Li nuclei for a binary aqueous solution of LiNO3 and two series of a ternary solution. It is found that when 0.5 mol/kg NaNO3 is added, the mobility of lithium cations and water molecules is virtually the same as in the binary solution of LiNO3. This effect is studied by means of molecular dynamics. The structure of the solution at the molecular level is considered in detail with quantitative analysis of variants of the composition of the solvate shells of ions. It is established that adding NaNO3 salt to the lithium solution in the considered range of concentrations has a fairly weak effect on the solvation of lithium cations. When 0.5 mol/kg NaNO3 is added, the local environment of the lithium cation is virtually the same as the one in the binary solution of LiNO3, and the resulting excess of nitrate anions is predominantly redistributed to structures formed in the local environment of sodium cations.

KW - molecular dynamics

KW - aqueous electrolyte solutions

KW - ternary solutions

KW - ion solvation

KW - coefficients of self-diffusion

KW - local microstructure

UR - https://link.springer.com/article/10.1134/S0036024422070093

M3 - Article

VL - 96

SP - 1433

EP - 1438

JO - Russian Journal of Physical Chemistry A

JF - Russian Journal of Physical Chemistry A

SN - 0036-0244

IS - 7

ER -

ID: 98907037