环丁砜
化学
分子动力学
扩散
离子
计算化学
放松(心理学)
分子间力
物理化学
溶剂
溶剂化
极化率
化学物理
热力学
分子
有机化学
心理学
社会心理学
物理
作者
Seiji Tsuzuki,Shuhei Ikeda,Wataru Shinoda,Keisuke Shigenobu,Kazuhide Ueno,Kaoru Dokko,Masayoshi Watanabe
标识
DOI:10.1021/acs.jpcb.3c02009
摘要
The parameters of the polarizable force field used for molecular dynamics simulations of Li diffusion in high-concentration lithium bis(trifluoromethanesulfonyl)amide (Li[TFSA]) sulfone (sulfolane, dimethylsulfone, ethylmethylsulfone, and ethyl-i-propylsulfone) solutions were refined. The densities of the solutions obtained by molecular dynamics simulations reproduced well the experimental values. The calculated concentration, temperature, and solvent dependencies of self-diffusion coefficients of ions and solvents in the mixtures well reproduce the experimentally observed dependencies. Ab initio calculations show that the intermolecular interactions between Li ions and four sulfones are not largely different. Conformational analyses show that sulfolane can change the conformation more easily owing to lower barrier height for pseudorotation compared to the rotational barrier heights of diethylsulfone and ethylmethylsulfone. Molecular dynamics simulations indicate that the easy conformation change of solvent affects the rotational relaxation of the solvent and the diffusion of Li ion in the mixture. The easy conformation change of sulfolane is one of the causes of faster diffusion of Li ion in the mixture of Li[TFSA] and sulfolane compared to the mixtures of smaller dimethylsulfone and ethylmethylsulfone.
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