Piacentini Vanessa, Simari Cataldo, Mangiacapre Emanuela, Nicotera Isabella, Brutti Sergio, Pierini Adriano, Bodo Enrico
Department of Chemistry, Sapienza University of Rome, P.le Aldo, Moro 5, Rome, 00185, Italy.
Department of Chemistry University of Calabria, Arcavacata di Rende (CS), 87036, Italy.
Chempluschem. 2025 Feb;90(2):e202400629. doi: 10.1002/cplu.202400629. Epub 2024 Nov 29.
We present a computational study of the structure and of the transport properties of electrolytes based on Li[(CF₃SO₂)₂N] solutions in mixtures of sulfoxides and sulfones solvents. The simulations of the liquid phases have been carried out using molecular dynamics with a suitably parametrized model of the intermolecular potential based on a polarizable expression of the electrostatic interactions. Pulse field gradient NMR measurements have been used to validate and support the computational findings. Our study show that the electrolytes are characterized by extensive aggregation phenomena of the support salt that, in turn, determine their performance as conductive mediums.
我们展示了一项基于二（三氟甲磺酰）亚胺锂（Li[(CF₃SO₂)₂N]）在亚砜和砜类溶剂混合物中的溶液的电解质结构及传输性质的计算研究。使用分子动力学并基于静电相互作用的可极化表达式对分子间势进行适当参数化建模，开展了液相模拟。脉冲场梯度核磁共振测量已用于验证和支持计算结果。我们研究表明，这些电解质的特征是支持盐存在广泛的聚集现象，而这反过来又决定了它们作为导电介质的性能。
