Determination of the phase transition of solutions of lithium salts in sulfolane by the molecular dynamics method

被引：1

作者：

Yusupova, A. R. ^{[1
]}

Kamalova, G. B. ^{[1
]}

Sheina, L. V. ^{[1
]}

Kuzmina, E. V. ^{[1
]}

Kolosnitsyn, V. S. ^{[1
]}

机构：

[1] Russian Acad Sci, Ufa Inst Chem, Ufa Fed Res Ctr, 69 Prosp Oktyabrya, Ufa 450004, Russia

来源：

RUSSIAN CHEMICAL BULLETIN | 2023年 / 72卷 / 10期

关键词：

molecular dynamics; phase transition; melting point; density; sulfolane; lithium perchlorate; lithium trifluoromethanesulfonate; lithium bis(trifluoromethanesulfonyl)imide; SOLID-LIQUID COEXISTENCE; FLUID LAMBDA-INTEGRATION; PHYSICOCHEMICAL PROPERTIES; PERCHLORATE SOLUTIONS; MELTING TRANSITION; SIMULATIONS; ION; ELECTROLYTES; ENTROPY; BATTERY;

D O I：

10.1007/s11172-023-4029-1

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

An approach for the determination of the melting point of electrolyte solutions using the molecular dynamics method is considered. In order to calculate the melting point of the electrolyte solutions, it is proposed to successively calculate the density of the system using the molecular dynamics approach in the temperature range, which includes the expected melting point. The melting point was identified as the temperature at which the temperature dependence of density of the studied solutions registered an inflection point. The proposed approach is verified using sulfolane and solutions of lithium salts in sulfolane as examples, and a good agreement between the melting point determined using differential scanning calorimetry and the calculated temperature is observed. The discrepancy between the calculated and the experimental values of the densities of the studied systems did not exceed 3%.

引用

页码：2330 / 2337

页数：8

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