Structural, Thermodynamic and Transport Properties of Aqueous Reline and Ethaline Solutions from Molecular Dynamics Simulations.

07:00 EST 3rd December 2019 | BioPortfolio

Summary of "Structural, Thermodynamic and Transport Properties of Aqueous Reline and Ethaline Solutions from Molecular Dynamics Simulations."

Deep Eutectic Solvents (DESs) are a new generation of green solvents, which are considered an environmentally friendly alternative to ionic liquids (ILs) and volatile organic compounds. The addition of controlled amounts of water to DESs has a signi cant e ect on their microscopic structure, and thus on their thermodynamic and transport properties. In this way DESs can be modi ed, leading to solvents with improved characteristics. In this work, molecular dynamics (MD) simulations are performed to obtain a better understanding of the relation between the microscopic structure, molecular interactions and thermophysical properties of aqueous reline and ethaline solutions at temperatures ranging from 303.15 K to 363.15 K. For both reline and ethaline solutions, the hydrogen bond (HB) networks disappear with increasing mass fraction of water, and the intensity of RDF peaks decreases. For a mass fraction of water of 40%, most of the HBs between the compounds of reline and ethaline are broken, and DESs are fully dissolved in water. Consequently, a monotonic decrease in viscosities, and an increase in self-di usion coecients are observed. Electrical conductivities show a non-monotonic behavior with increasing water content. Up to to 60% water mass fraction, the electrical conductivities increase with increasing water content. A further increase in the mass fraction of water decreases conductivities. For all studied systems, the hydrogen bond network and the peaks of RDFs show relatively small changes for water mass fractions below 5% and beyond 40%. The MD results show that viscosities decrease with temperature, while di usivities and electrical conductivities increase. The e ect of temperature on the structure of DES-water mixtures is negligible.


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This article was published in the following journal.

Name: The journal of physical chemistry. B
ISSN: 1520-5207


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