In an effort to improve safety and cycling stability of liquid electrolytes, the use of dicarbonates has been explored. In this study, four dicarbonate structures with varying end groups and spacers are investigated. The effect of these structural differences on the physical and ion transport properties is elucidated, showing that the end group has a significant influence on ion transport. The solvation structure and ion transport in the dicarbonates are compared to those of the linear carbonates dimethyl carbonate (DMC) and diethyl carbonate (DEC). Although the carbonate coordination numbers (CN) are similar in the different systems, the CN from the anion is higher in dicarbonate electrolytes. At low salt concentrations, rapid solvent exchange is observed in the DMC- and DEC-containing systems, transitioning to a more correlated ion transport at high salt concentration. In contrast, the exchange of solvents around lithium ions (Li+) is limited in the dicarbonate systems regardless of the salt concentration, with only one carbonate group from each molecule participating in the coordination. In addition, according to the molecular dynamics simulations, Li+ mainly moves together with coordinating dicarbonate molecules and anion(s).

Samuel Emilsson

Marcelo Albuquerque

Pernilla Öberg

Daniel Brandell

Mats Johansson

ACS Physical Chemistry Au

ACS Physical Chemistry Au是一本开放获取期刊，发表有关物理化学领域各方面原创性的基础和应用研究。该期刊出版了物理化学，生物物理化学，化学物理学，物理学，材料科学领域科学家和工程师感兴趣的原创实验，计算和理论研究。稿件接收的一个基本标准是可以提供新的物理见解或开发了具有广泛兴趣的新方法。

期刊收录研究方向：
分子，团簇和气溶胶；生物物理学，生物材料，液体和软物质；能源、材料和催化。
ACS Physical Chemistry Au is an open access journal, which publishes original, fundamental and applied research on all aspects of physical chemistry. The journal publishes new and original experimental, computational and theoretical research of interest to physical chemists, biophysical chemists, chemical physicists, physicists, material scientists, and engineers. An essential criterion for acceptance is that the manuscript provides new physical insight or develops new tools and methods of general interest. Some major topical areas include:

Molecules, Clusters and Aerosols; Biophysics, Biomaterials, Liquids and Soft Matter; Energy, Materials and Catalysis

ACS Physical Chemistry Au is an open access journal that focuses on original fundamental and applied research in the field of physical chemistry. The journal publishes original experimental, computational, and theoretical research related to physical chemistry, biophysical chemistry, chemical physics, physics, and materials science, aiming to provide new insights or develop widely relevant new methods for physical chemists, biophysical chemists, chemical physicists, physicists, material scientists, and engineers. A fundamental criterion for acceptance is that the manuscript offers new physical insights or develops new tools and methods of general interest. Major research areas include: Molecules, Clusters and Aerosols; Biophysics, Biomaterials, Liquids and Soft Matter; Energy, Materials and Catalysis.

《ACS Physical Chemistry Au》是一本开放获取期刊，专注于物理化学领域的原创基础和应用研究。该期刊发表与物理化学、生物物理化学、化学物理学、物理学及材料科学相关的原创实验、计算和理论研究，旨在为物理化学家、生物物理化学家、化学物理学家、物理学家、材料科学家和工程师提供新的研究视角或开发具有广泛兴趣的新方法。稿件接受的基本标准是提供新的物理见解或开发具有普遍意义的新工具和方法。主要研究方向包括：分子、团簇和气溶胶；生物物理学、生物材料、液体和软物质；能源、材料和催化。

Understanding Ion Transport in Alkyl Dicarbonates: An Experimental and Computational Study

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Journal Info

Category	Quartile
CHEMISTRY, PHYSICAL	2