利用可极化分子动力学和核磁共振波谱模拟氧化硫和砜中的锂离子传输特性。

IF 3 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

ChemPlusChem Pub Date : 2024-11-19 DOI:10.1002/cplu.202400629

Vanessa Piacentini, Cataldo Simari, Emanuela Mangiacapre, Isabella Nicotera, Sergio Brutti, Adriano Pierini, Enrico Bodo

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引用次数: 0

摘要

我们对基于 Li[(CF3SO2)2N] 溶液的电解质在氧化硫和砜混合溶剂中的结构和传输特性进行了计算研究。液相模拟采用分子动力学方法，并根据静电相互作用的可极化表达式对分子间势能模型进行了适当参数化。脉冲场梯度核磁共振测量被用来验证和支持计算结果。我们的研究表明，电解质的特点是支持盐的广泛聚集现象，这反过来又决定了它们作为导电介质的性能。

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Modelling Lithium-ion Transport Properties in Sulfoxides and Sulfones with Polarizable Molecular Dynamics and NMR Spectroscopy.

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.

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来源期刊

ChemPlusChem CHEMISTRY, MULTIDISCIPLINARY-

CiteScore

5.90

自引率

0.00%

发文量

200

审稿时长

1 months

期刊介绍： ChemPlusChem is a peer-reviewed, general chemistry journal that brings readers the very best in multidisciplinary research centering on chemistry. It is published on behalf of Chemistry Europe, an association of 16 European chemical societies. Fully comprehensive in its scope, ChemPlusChem publishes articles covering new results from at least two different aspects (subfields) of chemistry or one of chemistry and one of another scientific discipline (one chemistry topic plus another one, hence the title ChemPlusChem). All suitable submissions undergo balanced peer review by experts in the field to ensure the highest quality, originality, relevance, significance, and validity.