Unveiling the high-pressure behavior of thymol+carvone NADES: a combined experimental-computational approach

Abstract

this study considers the high-pressure behavior of thymol + carvone Natural Deep Eutectic Solvent using a combined experimental and computational approach. Experimentally, PVT (pressure – volume/density - temperature) measurements were conducted to characterize the fluid volumetric behavior as well as compressibility and internal pressure, which are directly related with hydrogen bonding and nanoscopic structuring. Likewise, these measurements provide crucial insights into the thermodynamic properties of the considered fluid under high pressure, which is pivotal for scaling up and process design for high pressure operations. Computationally, the PC-SAFT equation of state was employed to predict phase equilibria and PVT behavior, Machine Learning for density predictions, while Density Functional Theory and Classical Molecular Dynamics simulations were considered for the structural and dynamic characterization. These simulations provides insights into the electronic structure, intermolecular interactions (hydrogen bonding), liquid structuring and they unveil the pressure's impact on microscopic interactions, structural organization, and transport properties. This comprehensive investigation aims to shed light on the behavior under high pressure, facilitating their optimization for applications in chemical processing, energy storage, and materials science.