Molecular Dynamics Insights into Cyrene’s Vapor-Liquid Equilibria and Transport Properties

Since its inception in 2014, Cyrene has emerged as a promising biobased solvent derived from renewable cellulose waste, offering a sustainable alternative to conventional toxic solvents. However, experimental data on its thermodynamic and transport properties remain scarce. This study addresses this critical gap by employing state-of-the-art molecular dynamics simulations. The results provide novel data on Cyrene’s phase behavior and fluid dynamics over a wide temperature range (300−700 K) and pressure conditions, including the prediction of critical properties (801 K, 81.04 bar, and 415.389 kg/m3 ). By leveraging advanced computational techniques, this research elucidates Cyrene’s density, diffusion coefficients, and viscosity, with accuracy validated against experimental data where available. These findings enhance our theoretical understanding of Cyrene, supporting its adoption in industrial applications and contributing to the broader agenda of green chemistry. Future work will extend these models to study solvent mixtures and coarse-grained representations, driving further innovation in sustainable solvent design.