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用于锂离子电池电解质成分乙二醛缩醛的可极化力场

A Polarizable Forcefields for Glyoxal Acetals as Electrolyte Components for Lithium-Ion Batteries.

作者信息

Pierini Adriano, Piacentini Vanessa, Gómez-Urbano Juan Luis, Balducci Andrea, Brutti Sergio, Bodo Enrico

机构信息

Department of Chemistry, University of Rome La Sapienza, P. Aldo Moro 5, 00185, Rome, Italy.

Institute for Technical Chemistry and Environmental Chemistry, Friedrich-Schiller University Jena, Philosophenweg 7a, 07743, Jena, Germany.

出版信息

ChemistryOpen. 2024 Nov;13(11):e202400134. doi: 10.1002/open.202400134. Epub 2024 Jul 31.

DOI:10.1002/open.202400134
PMID:39086036
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11564869/
Abstract

In this work we have derived the parameters of an AMOEBA-like polarizable forcefield for electrolytes based on tetramethoxy and tetraethoxy-glyoxal acetals, and propylene carbonate. The resulting forcefield has been validated using both ab-initio data and the experimental properties of the fluids. Using molecular dynamics simulations, we have investigated the structural features and the solvation properties of both the neat liquids and of the corresponding 1 M LiTFSI electrolytes at the molecular level. We present a detailed analysis of the Li ion solvation shells, of their structure and highlight the different behavior of the solvents in terms of their molecular structure and coordinating features.

摘要

在这项工作中，我们基于四甲氧基和四乙氧基乙二醛缩醛以及碳酸丙烯酯，推导出了一种用于电解质的类变形虫可极化力场的参数。所得力场已通过从头算数据和流体的实验性质进行了验证。使用分子动力学模拟，我们在分子水平上研究了纯液体以及相应的1 M LiTFSI电解质的结构特征和溶剂化性质。我们对锂离子溶剂化壳层及其结构进行了详细分析，并突出了溶剂在分子结构和配位特征方面的不同行为。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/910b/11564869/9ee776878303/OPEN-13-e202400134-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/910b/11564869/72e89d47df29/OPEN-13-e202400134-g006.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/910b/11564869/dbcbfca4992e/OPEN-13-e202400134-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/910b/11564869/37d58c647ae2/OPEN-13-e202400134-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/910b/11564869/9ee776878303/OPEN-13-e202400134-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/910b/11564869/72e89d47df29/OPEN-13-e202400134-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/910b/11564869/3aa30e0c7f43/OPEN-13-e202400134-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/910b/11564869/9b0ee6036442/OPEN-13-e202400134-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/910b/11564869/40ff3e7d2736/OPEN-13-e202400134-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/910b/11564869/dbcbfca4992e/OPEN-13-e202400134-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/910b/11564869/37d58c647ae2/OPEN-13-e202400134-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/910b/11564869/9ee776878303/OPEN-13-e202400134-g007.jpg

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