Strong Microheterogeneity in Novel Deep Eutectic Solvents
| Autor: | Friedrich Malberg, Barbara Kirchner, Agilio A. H. Padua, David Geller, Pablo B. Sánchez, Vahideh Alizadeh |
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| Přispěvatelé: | Institut für Physikalische und Theoretische Chemie, Universität Bonn, Laboratoire de Chimie - UMR5182 (LC), Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-École normale supérieure - Lyon (ENS Lyon)-Institut de Chimie du CNRS (INC), Mulliken Center for Theoretical Chemistry, Rheinische Friedrich-Wilhelms-Universität Bonn, Bonn, Rheinische Friedrich-Wilhelms-Universität Bonn, École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS) |
| Rok vydání: | 2019 |
| Předmět: |
chemistry.chemical_classification
Chemistry Alcohol 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Atomic and Molecular Physics and Optics 0104 chemical sciences Deep eutectic solvent [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry chemistry.chemical_compound Molecular dynamics Chemical engineering Side chain Physical and Theoretical Chemistry 0210 nano-technology Ethylene glycol ComputingMilieux_MISCELLANEOUS Alkyl Eutectic system Choline chloride |
| Zdroj: | ChemPhysChem ChemPhysChem, Wiley-VCH Verlag, 2019, ⟨10.1002/cphc.201900307⟩ ChemPhysChem, 2019, ⟨10.1002/cphc.201900307⟩ |
| ISSN: | 1439-7641 1439-4235 |
| DOI: | 10.1002/cphc.201900307 |
| Popis: | With the increasing application of template assisted syntheses in deep eutectic solvents and successful application of hydrophobic deep eutectic solvents in extraction processes, where microheterogeneity plays a major role, suggestions for novel deep eutectic solvents which exhibit strong microheterogeneity are desirable. Therefore, classical molecular dynamics simulations were carried out on deep eutectic solvent systems constructed of choline chloride and some of its derivatives mixed with ethylene glycol in a molar composition of 1 : 2 since this is the optimal parent composition. The derivatives consisted of a series of elongated alkyl side chains and elongated alcohol side chains. Of these series only choline chloride ethylene glycol has been investigated experimentally, the other systems are suggested and theoretically investigated as possible target for synthesis. Our domain analysis supported by the clear distinction of polar and nonpolar parts from the electrostatic potentials reveals that strong microheterogeneity within these novel hypothetical deep eutectic solvents exists. Rather stretched than crumbled side chains maximize possible interaction sites for both polar and nonpolar parts which make the suggested compounds valuable objectives for experiments in order to exploit the microheterogeneity in deep eutectic solvents. |
| Databáze: | OpenAIRE |
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