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MD simulations explain the excess molar enthalpies in pseudo-binary mixtures of a choline chloride-based deep eutectic solvent with water or methanol
Department of Chemical and Geological Sciences, University of Cagliari, Cagliari, Italy.
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Energy Science.ORCID iD: 0000-0002-0200-9960
Department of Physics, University of Cagliari, Cagliari, Italy.
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Energy Science. Department of Chemical and Geological Sciences, University of Cagliari, Cagliari, Italy; Division of Physical Chemistry, Arrhenius Laboratory, Department of Materials and Environmental Chemistry, Stockholm University, Stockholm, Sweden; Center of Advanced Research in Bionanoconjugates and Biopolymers, “Petru Poni” Institute of Macromolecular Chemistry, Iasi, Romania; State Key Laboratory of Materials-Oriented and Chemical Engineering, Nanjing Tech University, Nanjing, China.ORCID iD: 0000-0001-9783-4535
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2022 (English)In: Frontiers in Chemistry, E-ISSN 2296-2646, Vol. 10, article id 983281Article in journal (Refereed) Published
Abstract [en]

The addition of molecular liquid cosolvents to choline chloride (ChCl)-based deep eutectic solvents (DESs) is increasingly investigated for reducing the inherently high bulk viscosities of the latter, which represent a major obstacle for potential industrial applications. The molar enthalpy of mixing, often referred to as excess molar enthalpy HE—a property reflecting changes in intermolecular interactions upon mixing—of the well-known ChCl/ethylene glycol (1:2 molar ratio) DES mixed with either water or methanol was recently found to be of opposite sign at 308.15 K: Mixing of the DES with water is strongly exothermic, while methanol mixtures are endothermic over the entire mixture composition range. Knowledge of molecular-level liquid structural changes in the DES following cosolvent addition is expected to be important when selecting such “pseudo-binary” mixtures for specific applications, e.g., solvents. With the aim of understanding the reason for the different behavior of selected DES/water or methanol mixtures, we performed classical MD computer simulations to study the changes in intermolecular interactions thought to be responsible for the observed HE sign difference. Excess molar enthalpies computed from our simulations reproduce, for the first time, the experimental sign difference and composition dependence of the property. We performed a structural analysis of simulation configurations, revealing an intriguing difference in the interaction modes of the two cosolvents with the DES chloride anion: water molecules insert between neighboring chloride anions, forming ionic hydrogen-bonded bridges that draw the anions closer, whereas dilution of the DES with methanol results in increased interionic separation. Moreover, the simulated DES/water mixtures were found to contain extended hydrogen-bonded structures containing water-bridged chloride pair arrangements, the presence of which may have important implications for solvent applications.

Place, publisher, year, edition, pages
Frontiers Media S.A. , 2022. Vol. 10, article id 983281
Keywords [en]
choline chloride, cosolvents, deep eutectic solvent, excess properties, MD simulations, pseudo-binary solvent mixture
National Category
Physical Chemistry Energy Engineering
Research subject
Energy Engineering
Identifiers
URN: urn:nbn:se:ltu:diva-94660DOI: 10.3389/fchem.2022.983281ISI: 001027767600001PubMedID: 36451931Scopus ID: 2-s2.0-85142739328OAI: oai:DiVA.org:ltu-94660DiVA, id: diva2:1716447
Funder
Swedish Research Council
Note

Godkänd;2022;Nivå 0;2022-12-06 (hanlid);

Funder: Ministry of Research and Innovation of Romania (PN-III-P4-ID-PCCF-2016-0050); Progetto Fondazione di Sardegna (CUP:F72F20000230007); MIUR, ProjectPRIN 2017 “CANDL2” (2017W75RAE)

Available from: 2022-12-06 Created: 2022-12-06 Last updated: 2024-11-20Bibliographically approved

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