Molecular dynamics and COSMO-RS model of menthol-fatty acid deep eutectic solvents: thermodynamic, structural, and dynamics insights.

ABSTRACT: Deep eutectic solvents (DESs) have emerged as sustainable alternatives to conventional solvents; however, our molecular-scale understanding of their intrinsic properties remains limited. In this study, we investigate menthol-fatty acid (valeric acid, enanthic acid, and pelargonic acid) DESs through a synergistic framework that combines molecular dynamics (MD) simulations, the conductor-like screening model (COSMO-RS) predictions, and Kirkwood-Buff integral (KBI) analysis. Our MD simulations reveal how the concentration and length of fatty acid chains influence the microscopic structure and dynamics within mixtures. COSMO-RS calculations provide predictive insights into activity coefficients and solvation tendencies, aligning closely with our atomistic results. Additionally, KBI analyses qu

SUBMITTER: Dabbagh Hosseini Pour M 

PROVIDER: S-EPMC12647832 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature