abstract

• The present work studies the influence of the hydrogen bond donor (HBD) rigidity on the dynamic properties of Deep Eutectic Solvents (DES). We performed a series of all-atom molecular dynamics (MD) simulations of mixtures formed by choline chloride (ChlCl) with ethylene-glycol (ETG) or urea (UR) as HBD. The main aim is seeking for physical insights into the main molecular mechanisms that affect the transport properties of DES. We find a slower diffusion of cations occur when UR is the HBD, due to its high rigidity difficulties the overall DES molecular mobility. In other words, a rigid HBD decrease the local mobility. Hence, a flexible HBD enhances the molecular diffusion, promoting the stability of the liquid phase. Besides, we find a partial polarisation of the corresponding HBD due to the electrostatic interaction with the ions. Such behaviour is strongly reminiscent of the charge-screening phenomenon observed in classic electrolytes and could be relevant to the intrinsic stability of DES in the liquid phase at room temperature.

publication date

• 2025-01-01

funding provided via

• Consejo Nacional de Humanidades, Ciencias y Tecnologías, Conahcyt, (2675918, 1631, CF-2023-I-1013)  Grant

published in

• Molecular Simulation  Journal

keywords

• Deep eutectic solvents; molecular dynamic simulation; molecular rigidity Elastomers; Molecular docking; Molecular dynamics; Rigidity; Choline chloride; Deep eutectic solvents; Dynamics simulation; Hydrogen bond donors; Liquid Phase; Liquid phasis; Molecular dynamic simulation; Molecular mechanism; Molecular rigidity; Structural and dynamic properties; Hydrogen bonds

Digital Object Identifier (DOI)

• 10.1080/08927022.2024.2427794

PubMed ID

start page

• 1

end page

• 11

volume

• 51

issue

• 1