Novel force field of [Bmim][Nf₂T] and its tranferability in a mixture with water

2023/05/24 by Raúl Fuentes-Azcatl, Fuentes-Azcatl, Raúl, Minerva González-Melchor +1
Chemical Engineering · Chemistry · Engineering · #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Innovative Microfluidic and Catalytic Techniques Innovation #Inorganic and Organometallic Chemistry #Ionic liquids properties and applications #Soft Condensed Matter (cond-mat.soft)

paper · pdf · doi:10.48550/arxiv.2305.14769

openalex publication_date 2023/05/24 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

In this work, a new force field is presented for the ionic liquid 1-butyl-3-methylimidazolium-bis(trifluoromethylsulfonyl)imide, [Bmim][Nf₂T]. As a part of the εforce field, the acronym IL/εis used to refer to this ionic liquid. This new force field reproduces the dielectric constant, the density, and the entalphy of vaporization, with an error of less than 3%, being posible to generate new force fields for ionic liquids, based on the flexibility of the molecule. In addition, a study of the [Bmim][Nf₂T]-H₂O mixture is performed from pure IL to pure water, passing through various concentrations.

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