Gouveia Andreia S L, Bernardes Carlos E S, Tomé Liliana C, Lozinskaya Elena I, Vygodskii Yakov S, Shaplov Alexander S, Lopes José N Canongia, Marrucho Isabel M
Centro de Química Estrutural, Departamento de Engenharia Química, Instituto Superior Técnico, Universidade de Lisboa, Avenida Rovisco Pais, 1049-001 Lisboa, Portugal.
A.N. Nesmeyanov Institute of Organoelement Compounds Russian academy of sciences (INEOS RAS), Vavilov St., 28, 119991 Moscow, Russia.
Phys Chem Chem Phys. 2017 Nov 8;19(43):29617-29624. doi: 10.1039/c7cp06081e.
Herein, seven anions including four imide-based, namely bis[(trifluoromethyl)sulfonyl]imide (TFSI), bis(fluorosulfonyl)imide (FSI), bis[(pentafluoroethyl)sulfonyl]imide (BETI), 2,2,2-trifluoromethylsulfonyl-N-cyanoamide (TFSAM) and 2,2,2-trifluoro-N-(trifluoromethylsulfonyl) acetamide (TSAC), and two sulfonate anions, trifluoromethanesulfonate (triflate, TF) and nonafluorobutanesulfonate (NF), are considered and compared. The volumetric mass density and dynamic viscosity of five ionic liquids containing these anions combined with the commonly used 1-ethyl-3-methylimidazolium cation (CCim), [CCim][FSI], [CCim][BETI], [CCim][TFSAM], [CCim][TSAC] and [CCim][NF] are measured in the temperature range of 293.15 ≤ T/K ≤ 353.15 and at atmospheric pressure. The results show that [Cmim][FSI] and [Cmim][TFSAM] exhibit the lowest densities and viscosities among all the studied ionic liquids. The experimental volumetric data is used to validate a more consistent re-parameterization of the CL&P force field for use in MD simulations of ionic liquids containing the ubiquitous bis[(trifluoromethyl)sulfonyl]imide and trifluoromethanesulfonate anions and to extend the application of the model to other molten salts with similar ions.
在此，研究并比较了七种阴离子，其中包括四种基于酰亚胺的阴离子，即双[(三氟甲基)磺酰基]亚胺（TFSI）、双(氟磺酰基)亚胺（FSI）、双[(五氟乙基)磺酰基]亚胺（BETI）、2,2,2-三氟甲基磺酰基-N-氰基酰胺（TFSAM）和2,2,2-三氟-N-(三氟甲基磺酰基)乙酰胺（TSAC），以及两种磺酸根阴离子，三氟甲磺酸根（三氟甲磺酸盐，TF）和九氟丁磺酸盐（NF）。测量了含有这些阴离子并与常用的1-乙基-3-甲基咪唑鎓阳离子（CCim）结合的五种离子液体，即[CCim][FSI]、[CCim][BETI]、[CCim][TFSAM]、[CCim][TSAC]和[CCim][NF]在293.15 ≤ T/K ≤ 353.15温度范围内及大气压下的体积质量密度和动态粘度。结果表明，[Cmim][FSI]和[Cmim][TFSAM]在所有研究的离子液体中密度和粘度最低。实验体积数据用于验证CL&P力场的一个更一致的重新参数化，以用于含普遍存在的双[(三氟甲基)磺酰基]亚胺和三氟甲磺酸根阴离子的离子液体的分子动力学模拟，并将该模型的应用扩展到具有相似离子的其他熔盐。
