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

• Published in: Russian chemical bulletin Vol. 72; no. 10; pp. 2330 - 2337
• Main Authors: Yusupova, A. R., Kamalova, G. B., Sheina, L. V., Kuzmina, E. V., Kolosnitsyn, V. S.
• Format: Journal Article
• Language: English
• Published: New York Springer US 01.10.2023; Springer Nature B.V
• Subjects: Chemistry; Chemistry and Materials Science; Chemistry/Food Science; Density; Full Articles; Inorganic Chemistry; Lithium; Mathematical analysis; Melting points; Molecular dynamics; Organic Chemistry; Phase transitions; Temperature dependence; melting point; lithium perchlorate; density; lithium trifluoromethanesulfonate; sulfolane; lithium bis(trifluoromethanesulfonyl)imide; phase transition; molecular dynamics
• ISSN: 1066-5285; 1573-9171
• DOI: 10.1007/s11172-023-4029-1

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%.