Abstract
This work reports a study on the properties of Menthol: Thymol 1: 1 type V Natural Deep Eutectic Solvent under high pressure conditions (up to 600 bar). The experimental PVT measurements allowed to calculate the most relevant thermophysical properties and its relationships with intermolecular forces and nanostructuring. PC-SAFT equation of state was considered for treating experimental thermodynamic data using a two-components approach, thus leading to a successful prediction of properties considering a single temperature-independent binary interaction parameter. The considered DESs shows atype I global phase behavior, with extremely narrow phase loop and low volatility. Classical Molecular Dynamics simulations provided a detailed nanoscopic picture of the fluid structuring and dynamics upon compression, with results showing minor changes in the nature and extension of hydrogen bonding and the main structural and dynamics features being maintained in the considered pressure range. The combined experimental and modelling study allowed a detailed characterization of the properties of this fluid under high pressure conditions.
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