Molecular Dynamics Simulation Study of the Far-Infrared Spectrum of a Deep Eutectic Solvent
| Autor: | Gabriela S. A. Reis, Rafael M. de Souza, Mauro C. C. Ribeiro |
|---|---|
| Rok vydání: | 2022 |
| Předmět: | |
| Zdroj: | Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual) Universidade de São Paulo (USP) instacron:USP |
| ISSN: | 1520-5207 |
| Popis: | Deep eutectic solvents (DESs) are similar to ionic liquids (IL) in terms of physicochemical properties and technical uses. In ILs, far-infrared (FIR) spectroscopy has been utilized to reveal ionic interactions and even to produce a signature of the strengthening of the cation-anion hydrogen bond. However, for the situation of the DES, where the mixing of a salt and a molecular species makes the interplay between multiple intermolecular interactions even more complex, a full investigation of FIR spectra is still absent. In this work, the FIR spectrum of the DES, often referred to as ethaline, which is a 1:2 mixture of choline chloride and ethylene glycol, is calculated using classical molecular dynamics (MD) simulations and compared to experimental data. To explore the induced dipole effect on the computed FIR spectrum, MD simulations were run with both nonpolarizable and polarizable models. The calculation satisfactorily reproduces the position of the peak at ∼110 cm |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|