ArticleThe journal of physical chemistry. B2025
Molecular Dynamics Insights into Cyrene's Vapor-Liquid Equilibria and Transport Properties.
Article in The journal of physical chemistry. B, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
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/m
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